Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3732. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------- Oxazole ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.90939 0.00013 -0.69587 C -0.91453 -0.00003 0.67505 C 0.37495 -0.00001 1.09435 N 1.2187 0.00004 -0.01356 C 0.40854 -0.00014 -1.02267 H -1.87964 -0.00004 1.1554 H 0.7636 -0.00001 2.10247 H 0.64645 -0.00015 -2.07643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.909386 0.000128 -0.695867 2 6 0 -0.914525 -0.000034 0.675053 3 6 0 0.374946 -0.000007 1.094353 4 7 0 1.218700 0.000039 -0.013563 5 6 0 0.408543 -0.000143 -1.022666 6 1 0 -1.879644 -0.000040 1.155396 7 1 0 0.763601 -0.000005 2.102471 8 1 0 0.646452 -0.000150 -2.076428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.370930 0.000000 3 C 2.203270 1.355931 0.000000 4 N 2.234790 2.241616 1.392623 0.000000 5 C 1.357842 2.152385 2.117286 1.294080 0.000000 6 H 2.090114 1.078046 2.255416 3.311526 3.159075 7 H 3.260304 2.203095 1.080442 2.164421 3.145243 8 H 2.080044 3.163431 3.182384 2.140766 1.080284 6 7 8 6 H 0.000000 7 H 2.807792 0.000000 8 H 4.101932 4.180541 0.000000 Stoichiometry C3H3NO Framework group C1[X(C3H3NO)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.348066 -1.090900 -0.000107 2 6 0 -0.944128 -0.632989 0.000064 3 6 0 -0.903563 0.722334 0.000004 4 7 0 0.424134 1.142595 -0.000073 5 6 0 1.100547 0.039368 0.000124 6 1 0 -1.722051 -1.379327 0.000101 7 1 0 -1.721325 1.428465 -0.000002 8 1 0 2.172768 -0.092378 0.000117 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0756960 9.6404029 4.9266222 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 0.657750161331 -2.061503033288 -0.000202595096 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O1 Shell 2 SP 3 bf 2 - 5 0.657750161331 -2.061503033288 -0.000202595096 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O1 Shell 3 SP 1 bf 6 - 9 0.657750161331 -2.061503033288 -0.000202595096 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 0.657750161331 -2.061503033288 -0.000202595096 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.784143376447 -1.196176287818 0.000121446204 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.784143376447 -1.196176287818 0.000121446204 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.784143376447 -1.196176287818 0.000121446204 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.784143376447 -1.196176287818 0.000121446204 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.707486823821 1.365014182384 0.000007678186 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.707486823821 1.365014182384 0.000007678186 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.707486823821 1.365014182384 0.000007678186 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.707486823821 1.365014182384 0.000007678186 0.8000000000D+00 0.1000000000D+01 Atom N4 Shell 13 S 6 bf 46 - 46 0.801497829644 2.159191550681 -0.000138541299 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 0.801497829644 2.159191550681 -0.000138541299 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 0.801497829644 2.159191550681 -0.000138541299 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N4 Shell 16 D 1 bf 55 - 60 0.801497829644 2.159191550681 -0.000138541299 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.079732670014 0.074394712421 0.000234518618 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.079732670014 0.074394712421 0.000234518618 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.079732670014 0.074394712421 0.000234518618 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.079732670014 0.074394712421 0.000234518618 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -3.254204442258 -2.606550487788 0.000190660883 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -3.254204442258 -2.606550487788 0.000190660883 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -3.252832195421 2.699407844796 -0.000002837281 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 -3.252832195421 2.699407844796 -0.000002837281 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 4.105935721049 -0.174569587394 0.000220868211 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 4.105935721049 -0.174569587394 0.000220868211 0.1612777588D+00 0.1000000000D+01 There are 81 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.0217640715 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -246.069872706 A.U. after 14 cycles Convg = 0.5662D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 27 IRICut= 27 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 19 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.79D-15 Conv= 1.00D-12. Inverted reduced A of dimension 142 with in-core refinement. Isotropic polarizability for W= 0.000000 33.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23239 -14.33503 -10.27496 -10.24854 -10.21814 Alpha occ. eigenvalues -- -1.13489 -0.92146 -0.76816 -0.62782 -0.60217 Alpha occ. eigenvalues -- -0.54607 -0.47145 -0.46251 -0.42938 -0.40024 Alpha occ. eigenvalues -- -0.32181 -0.29148 -0.25186 Alpha virt. eigenvalues -- -0.00033 0.05489 0.11789 0.13627 0.13990 Alpha virt. eigenvalues -- 0.17638 0.20191 0.28888 0.33908 0.42128 Alpha virt. eigenvalues -- 0.49434 0.51462 0.56090 0.56657 0.59933 Alpha virt. eigenvalues -- 0.61747 0.61945 0.65461 0.69010 0.78843 Alpha virt. eigenvalues -- 0.80614 0.81707 0.82291 0.88674 0.93647 Alpha virt. eigenvalues -- 0.96374 0.97936 1.00787 1.04575 1.20575 Alpha virt. eigenvalues -- 1.32742 1.35770 1.36899 1.38219 1.49259 Alpha virt. eigenvalues -- 1.55286 1.55599 1.56787 1.64682 1.83762 Alpha virt. eigenvalues -- 1.90939 1.99186 2.05379 2.12752 2.19081 Alpha virt. eigenvalues -- 2.24435 2.25912 2.29090 2.37702 2.40075 Alpha virt. eigenvalues -- 2.55612 2.60052 2.61388 2.70667 2.81331 Alpha virt. eigenvalues -- 2.90631 2.94305 3.08882 3.94108 3.95180 Alpha virt. eigenvalues -- 4.12931 4.20363 4.34598 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.23239 -14.33503 -10.27496 -10.24854 -10.21814 1 1 O 1S 0.99271 -0.00002 0.00001 0.00001 0.00010 2 2S 0.02574 -0.00008 0.00054 0.00051 0.00041 3 2PX -0.00030 0.00001 -0.00007 -0.00001 -0.00004 4 2PY 0.00089 -0.00007 0.00004 0.00003 0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01333 0.00024 -0.00206 -0.00176 -0.00274 7 3PX -0.00015 -0.00015 -0.00021 0.00113 0.00007 8 3PY 0.00046 0.00013 -0.00187 -0.00128 -0.00091 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00824 -0.00002 0.00001 -0.00048 0.00032 11 4YY -0.00825 -0.00008 -0.00040 -0.00002 0.00024 12 4ZZ -0.00819 -0.00010 0.00054 0.00052 0.00027 13 4XY 0.00001 -0.00003 -0.00033 0.00030 -0.00009 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.00023 0.99270 -0.01239 17 2S 0.00031 -0.00001 -0.00021 0.04906 -0.00101 18 2PX 0.00037 -0.00005 0.00016 0.00140 0.00004 19 2PY -0.00015 -0.00004 -0.00014 -0.00037 -0.00039 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00206 -0.00049 0.00112 -0.01145 0.00572 22 3PX -0.00138 -0.00003 0.00115 -0.00050 0.00045 23 3PY 0.00046 -0.00016 0.00137 -0.00227 0.00233 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00010 -0.00002 0.00019 -0.00883 -0.00008 26 4YY 0.00008 -0.00006 -0.00001 -0.00913 -0.00020 27 4ZZ 0.00001 -0.00002 -0.00008 -0.00968 0.00002 28 4XY -0.00010 0.00001 0.00003 0.00002 -0.00004 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00001 0.00002 -0.00008 0.01200 0.99267 32 2S 0.00004 0.00033 -0.00012 0.00020 0.04935 33 2PX -0.00009 0.00021 0.00016 0.00008 0.00065 34 2PY 0.00004 0.00007 0.00018 0.00036 -0.00012 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00033 0.00007 0.00003 0.00507 -0.01315 37 3PX 0.00074 -0.00013 0.00099 -0.00017 -0.00110 38 3PY -0.00031 -0.00047 -0.00006 -0.00209 0.00241 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00007 -0.00020 0.00019 -0.00032 -0.00916 41 4YY -0.00013 0.00003 -0.00004 -0.00035 -0.00921 42 4ZZ -0.00003 -0.00003 -0.00005 -0.00021 -0.00969 43 4XY 0.00004 -0.00002 0.00004 0.00006 -0.00007 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 0.00001 0.99275 -0.00019 0.00010 -0.00011 47 2S 0.00008 0.03462 0.00011 0.00033 0.00012 48 2PX 0.00004 -0.00041 -0.00014 -0.00005 0.00014 49 2PY 0.00005 -0.00158 0.00016 -0.00003 0.00011 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00059 0.00387 -0.00068 -0.00408 0.00017 52 3PX -0.00020 0.00035 0.00085 -0.00023 -0.00016 53 3PY 0.00004 0.00035 0.00095 0.00167 0.00072 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00799 -0.00013 0.00027 -0.00047 56 4YY -0.00008 -0.00788 -0.00028 0.00013 -0.00025 57 4ZZ 0.00003 -0.00817 0.00019 0.00021 0.00016 58 4XY 0.00003 -0.00015 -0.00006 0.00010 -0.00013 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 0.00006 0.99273 0.00018 0.00003 62 2S 0.00035 0.00047 0.04870 -0.00025 -0.00019 63 2PX -0.00022 0.00000 -0.00100 -0.00005 -0.00005 64 2PY -0.00031 0.00004 -0.00076 -0.00002 -0.00004 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00169 -0.00068 -0.00718 0.00344 0.00216 67 3PX 0.00061 0.00020 -0.00071 -0.00354 -0.00246 68 3PY 0.00130 -0.00057 -0.00030 0.00107 0.00014 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00001 -0.00020 -0.00902 0.00018 0.00011 71 4YY 0.00017 -0.00031 -0.00894 0.00010 0.00013 72 4ZZ 0.00001 0.00001 -0.00984 -0.00014 -0.00011 73 4XY 0.00003 0.00031 0.00006 0.00007 -0.00003 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00008 0.00002 0.00010 -0.00059 -0.00006 77 2S -0.00008 -0.00001 0.00075 0.00136 0.00009 78 7 H 1S 0.00010 0.00004 0.00007 -0.00010 -0.00052 79 2S 0.00026 0.00004 0.00040 -0.00007 0.00134 80 8 H 1S 0.00009 0.00006 -0.00049 0.00016 0.00011 81 2S -0.00004 -0.00011 0.00204 0.00132 0.00095 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.13489 -0.92146 -0.76816 -0.62782 -0.60217 1 1 O 1S -0.18663 0.08804 0.02192 0.00570 0.05561 2 2S 0.41103 -0.20437 -0.05435 -0.01372 -0.13437 3 2PX -0.03357 0.02307 -0.22249 0.31441 0.02095 4 2PY 0.11768 0.00930 -0.05165 0.11879 0.05028 5 2PZ 0.00003 -0.00001 0.00000 0.00002 0.00002 6 3S 0.40500 -0.21016 -0.05151 -0.02095 -0.17504 7 3PX -0.01970 0.01513 -0.10462 0.14193 0.00296 8 3PY 0.06370 0.01089 -0.01927 0.05390 0.03493 9 3PZ 0.00001 0.00000 0.00000 0.00001 0.00002 10 4XX 0.00369 -0.00503 0.00850 -0.00751 0.00740 11 4YY 0.00707 0.00725 -0.00725 0.00762 0.00440 12 4ZZ -0.01096 0.00009 -0.00179 -0.00036 -0.00195 13 4XY -0.00068 0.00081 -0.01788 0.00940 0.00162 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.07010 0.00146 -0.14439 0.02963 -0.10567 17 2S 0.12909 -0.00444 0.29280 -0.06350 0.21994 18 2PX 0.10295 -0.03513 0.01325 -0.09183 -0.14783 19 2PY -0.00974 0.07852 0.05246 0.22672 0.02291 20 2PZ -0.00001 0.00000 -0.00001 0.00002 0.00002 21 3S 0.02190 0.01343 0.19590 -0.04819 0.19780 22 3PX -0.01956 0.01959 -0.01831 -0.01238 -0.05591 23 3PY -0.00984 0.01257 0.00281 0.05818 -0.00706 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 25 4XX 0.01852 -0.00934 -0.00381 -0.01325 -0.00938 26 4YY -0.00535 0.00800 0.00666 0.00786 0.00356 27 4ZZ -0.01148 0.00094 -0.01562 0.00611 -0.00741 28 4XY -0.00503 0.00877 0.00159 0.00837 0.01287 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.03263 -0.08901 -0.11372 -0.11960 0.01997 32 2S 0.05908 0.17177 0.22742 0.24493 -0.04509 33 2PX 0.03363 0.10997 -0.01918 -0.08874 -0.14126 34 2PY -0.02889 0.01366 -0.09033 0.00190 -0.19098 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 36 3S 0.03681 0.05428 0.16777 0.20958 -0.03539 37 3PX 0.01158 -0.02237 -0.00037 -0.03667 -0.02560 38 3PY -0.01219 0.00062 -0.00952 0.01764 -0.04691 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 40 4XX 0.00353 0.01758 -0.00721 -0.00626 -0.01278 41 4YY 0.00262 -0.00682 0.00868 0.00180 0.00973 42 4ZZ -0.00493 -0.01159 -0.01158 -0.01049 0.00384 43 4XY -0.00201 0.00146 -0.00278 -0.00654 -0.00332 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 -0.04253 -0.16925 0.02557 0.06155 0.04817 47 2S 0.08459 0.34629 -0.05698 -0.13765 -0.10765 48 2PX -0.00653 -0.03276 -0.11536 -0.14127 0.21528 49 2PY -0.05394 -0.13392 0.04757 0.06047 -0.06193 50 2PZ 0.00001 0.00002 -0.00001 -0.00002 0.00002 51 3S 0.07851 0.36088 -0.05551 -0.13707 -0.13703 52 3PX -0.00223 -0.02863 -0.02812 -0.04487 0.06952 53 3PY -0.02564 -0.06095 0.01149 0.00763 -0.01837 54 3PZ 0.00000 0.00001 0.00000 0.00000 0.00001 55 4XX -0.00192 -0.00177 0.00828 0.01041 -0.00396 56 4YY 0.00576 -0.00011 -0.00500 -0.00081 0.00932 57 4ZZ -0.00496 -0.01611 0.00039 0.00171 0.00193 58 4XY -0.00028 0.00188 0.01268 0.00969 -0.01185 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.08180 -0.07056 0.11453 -0.02316 -0.10744 62 2S 0.15400 0.14287 -0.23991 0.04626 0.22965 63 2PX -0.08793 -0.06698 -0.00653 0.04153 0.15305 64 2PY -0.06233 0.16875 0.02730 -0.25900 0.04825 65 2PZ -0.00002 -0.00001 0.00003 0.00000 0.00001 66 3S 0.02112 0.03667 -0.15931 0.04304 0.21826 67 3PX 0.02666 0.02010 -0.01466 0.01019 0.04558 68 3PY -0.00117 0.00056 0.00146 -0.05320 0.01019 69 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00559 0.00358 0.00695 0.00278 0.00379 71 4YY 0.00800 -0.00104 -0.00772 0.00272 -0.00984 72 4ZZ -0.01348 -0.00887 0.01372 -0.00378 -0.00886 73 4XY 0.01315 -0.02434 -0.00127 0.01515 -0.00454 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00001 0.00000 0.00001 0.00000 76 6 H 1S 0.01475 -0.00672 0.08337 -0.06171 0.13659 77 2S -0.00933 0.00497 0.01312 -0.02572 0.05601 78 7 H 1S 0.00549 0.02730 0.06043 0.12557 -0.02502 79 2S 0.00341 -0.00423 0.01123 0.04325 -0.00842 80 8 H 1S 0.01723 0.01636 -0.08008 0.04938 0.16125 81 2S -0.01133 -0.00929 -0.01466 0.02480 0.07186 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.54607 -0.47145 -0.46251 -0.42938 -0.40024 1 1 O 1S 0.04593 0.00002 0.00096 0.02410 0.05709 2 2S -0.10823 -0.00003 -0.00205 -0.05110 -0.11444 3 2PX -0.02749 0.00000 0.31831 -0.03807 -0.18659 4 2PY 0.29950 -0.00001 0.04482 -0.01412 0.44199 5 2PZ 0.00004 0.45153 -0.00003 -0.00005 0.00002 6 3S -0.14580 -0.00009 -0.01373 -0.13094 -0.24686 7 3PX -0.02452 0.00000 0.16583 -0.02087 -0.11617 8 3PY 0.17346 -0.00002 0.01485 -0.01544 0.27572 9 3PZ 0.00002 0.28159 -0.00002 -0.00003 0.00002 10 4XX -0.01262 0.00000 -0.00395 0.01199 0.00356 11 4YY 0.02231 0.00000 0.00394 -0.00235 0.02360 12 4ZZ -0.00618 0.00001 0.00121 0.00195 -0.00100 13 4XY -0.01360 0.00000 0.01481 -0.00261 -0.00479 14 4XZ 0.00000 -0.00777 0.00000 0.00000 0.00000 15 4YZ 0.00001 0.02695 0.00000 0.00000 0.00000 16 2 C 1S -0.01112 0.00000 -0.02744 -0.02719 0.00019 17 2S 0.02548 0.00001 0.04945 0.06061 0.00293 18 2PX 0.13572 0.00003 -0.31483 0.05349 0.08070 19 2PY 0.20920 -0.00008 -0.13903 0.00280 -0.28300 20 2PZ 0.00000 0.20267 0.00003 -0.00004 -0.00005 21 3S -0.00903 0.00003 0.09939 0.09803 -0.00437 22 3PX 0.02256 0.00002 -0.08310 0.02876 0.00909 23 3PY 0.06909 -0.00001 -0.02175 0.01082 -0.05068 24 3PZ 0.00001 0.10387 0.00001 -0.00002 -0.00002 25 4XX 0.00405 0.00001 -0.00479 -0.00369 0.02515 26 4YY -0.00653 0.00000 0.00575 0.00166 -0.01333 27 4ZZ -0.00177 -0.00001 0.00054 -0.00209 -0.00335 28 4XY 0.00844 0.00000 0.02971 0.01040 0.00692 29 4XZ 0.00000 0.01895 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00085 0.00000 0.00000 0.00000 31 3 C 1S 0.02956 0.00001 0.03958 0.00462 0.02065 32 2S -0.06068 -0.00001 -0.08091 0.00051 -0.04588 33 2PX 0.08886 0.00007 0.10890 0.34904 -0.03189 34 2PY -0.24639 0.00007 0.00648 -0.07373 0.29260 35 2PZ 0.00001 0.13861 -0.00002 -0.00006 -0.00008 36 3S -0.08592 -0.00002 -0.12447 -0.02512 -0.06030 37 3PX 0.04194 0.00002 0.02387 0.11958 0.02316 38 3PY -0.06811 0.00004 0.01166 0.01054 0.10030 39 3PZ 0.00000 0.06649 -0.00001 -0.00003 -0.00004 40 4XX -0.00578 0.00000 0.00755 -0.00239 0.00893 41 4YY 0.00346 0.00000 -0.00574 -0.00310 -0.00286 42 4ZZ 0.00200 0.00000 0.00234 -0.00104 0.00017 43 4XY -0.00584 0.00000 0.01658 0.02130 -0.00716 44 4XZ 0.00000 0.00981 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.00712 0.00000 0.00000 0.00000 46 4 N 1S 0.04663 0.00000 -0.03109 -0.00649 0.01769 47 2S -0.10285 0.00001 0.06791 0.01353 -0.03355 48 2PX 0.03181 -0.00008 -0.08689 -0.32208 -0.08394 49 2PY -0.13669 0.00004 -0.02013 0.12086 0.05343 50 2PZ 0.00001 0.17541 -0.00004 -0.00007 -0.00009 51 3S -0.15538 0.00000 0.13939 0.04178 -0.10933 52 3PX 0.00689 -0.00002 -0.03294 -0.12054 -0.04289 53 3PY -0.05910 0.00002 -0.02353 0.03607 0.03774 54 3PZ 0.00000 0.08836 -0.00001 -0.00003 -0.00006 55 4XX -0.01081 0.00000 -0.00907 0.01161 0.00427 56 4YY 0.01986 0.00000 0.00210 -0.01308 -0.00077 57 4ZZ -0.00175 0.00000 -0.00230 -0.00036 0.00231 58 4XY 0.00797 0.00000 0.00544 0.01937 -0.00397 59 4XZ 0.00000 -0.00333 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.01698 0.00000 0.00001 0.00001 61 5 C 1S -0.00123 -0.00001 0.01998 0.00782 -0.03450 62 2S 0.00724 0.00002 -0.03835 -0.02690 0.08562 63 2PX -0.22585 -0.00003 -0.22846 0.26716 -0.03368 64 2PY -0.02436 -0.00007 -0.11945 -0.18173 -0.13489 65 2PZ -0.00001 0.24314 -0.00007 0.00001 -0.00006 66 3S -0.02622 0.00003 -0.07216 -0.01760 0.09338 67 3PX -0.06868 -0.00003 -0.05342 0.06990 -0.01791 68 3PY 0.01195 -0.00002 -0.05680 -0.07447 0.00620 69 3PZ 0.00000 0.12376 -0.00003 0.00000 -0.00003 70 4XX 0.00603 0.00001 -0.01758 0.02773 0.01440 71 4YY -0.00392 0.00000 0.01805 -0.01605 -0.01305 72 4ZZ -0.00292 -0.00001 -0.00127 0.00253 -0.00238 73 4XY 0.01030 0.00000 0.00576 -0.00453 0.01383 74 4XZ 0.00000 -0.01795 0.00000 0.00000 0.00001 75 4YZ 0.00000 -0.00821 0.00000 0.00000 0.00000 76 6 H 1S -0.10606 0.00003 0.23344 0.01522 0.09723 77 2S -0.06929 0.00003 0.19041 0.01146 0.09010 78 7 H 1S -0.13536 -0.00001 -0.09409 -0.20488 0.12075 79 2S -0.07299 -0.00001 -0.06844 -0.17959 0.12463 80 8 H 1S -0.10385 0.00000 -0.15423 0.18312 0.04291 81 2S -0.05999 0.00001 -0.12269 0.16586 0.02813 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--V (A)--V EIGENVALUES -- -0.32181 -0.29148 -0.25186 -0.00033 0.05489 1 1 O 1S 0.00000 -0.00798 0.00000 0.00000 0.00001 2 2S 0.00000 0.02280 0.00000 -0.00001 -0.00002 3 2PX -0.00003 0.03214 -0.00003 -0.00001 -0.00007 4 2PY 0.00006 0.19434 -0.00001 0.00000 -0.00005 5 2PZ -0.39213 -0.00012 -0.08764 -0.34474 0.00389 6 3S -0.00003 0.08036 -0.00003 0.00000 -0.00016 7 3PX -0.00001 0.02217 -0.00003 -0.00002 -0.00010 8 3PY 0.00004 0.13609 -0.00001 0.00000 -0.00008 9 3PZ -0.28794 -0.00009 -0.06909 -0.36426 0.01188 10 4XX 0.00000 -0.00079 0.00000 -0.00001 0.00000 11 4YY 0.00001 0.00164 0.00000 0.00000 0.00000 12 4ZZ 0.00000 -0.00062 0.00000 0.00000 0.00001 13 4XY 0.00000 -0.00573 0.00000 0.00000 0.00000 14 4XZ 0.00683 0.00000 -0.01781 0.00213 0.02408 15 4YZ -0.01084 0.00000 -0.00713 0.00264 0.00897 16 2 C 1S 0.00001 -0.03088 0.00000 0.00000 0.00001 17 2S -0.00003 0.07440 0.00001 -0.00002 -0.00004 18 2PX -0.00002 0.01370 0.00006 0.00001 -0.00005 19 2PY -0.00008 0.12649 -0.00002 0.00001 0.00000 20 2PZ -0.02452 0.00004 0.39412 0.34372 -0.28903 21 3S -0.00005 0.15026 -0.00001 0.00004 -0.00009 22 3PX 0.00000 -0.04946 0.00003 0.00003 -0.00003 23 3PY -0.00003 0.09163 -0.00003 0.00000 0.00003 24 3PZ -0.03112 0.00003 0.28293 0.42568 -0.44140 25 4XX 0.00000 0.00058 0.00000 0.00000 0.00000 26 4YY 0.00000 -0.00749 0.00000 -0.00001 0.00000 27 4ZZ 0.00000 -0.00052 0.00000 0.00001 0.00000 28 4XY 0.00001 -0.00405 0.00000 0.00000 0.00000 29 4XZ -0.01199 0.00000 -0.00261 -0.01395 -0.00164 30 4YZ 0.01577 0.00001 0.01332 -0.00282 0.02940 31 3 C 1S -0.00001 0.02929 -0.00001 0.00001 0.00001 32 2S 0.00001 -0.07204 0.00001 -0.00004 -0.00002 33 2PX 0.00008 -0.12006 0.00004 -0.00003 -0.00002 34 2PY 0.00010 -0.11566 0.00005 0.00000 0.00000 35 2PZ 0.24636 0.00015 0.32007 -0.18162 0.41500 36 3S 0.00002 -0.09600 0.00004 -0.00003 -0.00005 37 3PX 0.00004 -0.00933 0.00003 0.00003 -0.00003 38 3PY 0.00002 0.02784 0.00000 -0.00003 0.00000 39 3PZ 0.16766 0.00010 0.22106 -0.25103 0.61064 40 4XX 0.00001 -0.01577 0.00000 0.00000 0.00000 41 4YY -0.00001 0.01482 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00305 0.00000 0.00000 0.00000 43 4XY 0.00000 0.01803 -0.00001 0.00000 0.00000 44 4XZ 0.01702 0.00001 -0.00757 -0.01231 -0.01923 45 4YZ 0.00353 0.00000 -0.01799 -0.02512 0.00656 46 4 N 1S 0.00004 -0.08674 0.00001 0.00001 -0.00001 47 2S -0.00009 0.17730 -0.00002 -0.00001 0.00001 48 2PX -0.00012 0.18967 -0.00003 -0.00001 -0.00001 49 2PY -0.00010 0.48943 -0.00008 0.00002 -0.00002 50 2PZ 0.41154 0.00010 -0.15052 -0.23331 -0.40295 51 3S -0.00021 0.34658 -0.00010 -0.00008 0.00017 52 3PX -0.00008 0.12761 -0.00002 -0.00001 0.00000 53 3PY -0.00005 0.32309 -0.00004 0.00004 -0.00005 54 3PZ 0.27198 0.00007 -0.10405 -0.26603 -0.51999 55 4XX 0.00000 -0.00343 0.00000 0.00000 -0.00001 56 4YY 0.00001 -0.03429 0.00001 0.00000 0.00000 57 4ZZ 0.00001 0.00609 0.00000 0.00001 0.00000 58 4XY 0.00001 -0.01232 0.00000 0.00000 0.00000 59 4XZ -0.00969 0.00000 -0.01511 0.02421 -0.00700 60 4YZ -0.02522 0.00000 0.01249 -0.00540 0.00631 61 5 C 1S -0.00002 0.03952 0.00001 -0.00003 -0.00003 62 2S 0.00005 -0.10365 -0.00003 0.00003 0.00005 63 2PX -0.00003 0.05519 0.00005 -0.00004 -0.00004 64 2PY 0.00003 -0.11030 0.00002 0.00000 -0.00010 65 2PZ 0.14088 0.00002 -0.33036 0.41292 0.24170 66 3S 0.00007 -0.07514 -0.00002 0.00031 0.00030 67 3PX -0.00003 0.02213 -0.00001 -0.00005 -0.00002 68 3PY 0.00001 0.03818 0.00001 0.00002 -0.00018 69 3PZ 0.07899 0.00001 -0.23660 0.47356 0.34453 70 4XX 0.00001 -0.01586 0.00001 -0.00001 0.00000 71 4YY -0.00001 0.02505 -0.00001 -0.00001 -0.00001 72 4ZZ 0.00000 0.00007 0.00001 0.00001 0.00001 73 4XY -0.00001 0.02010 0.00000 0.00000 0.00000 74 4XZ -0.00486 0.00000 0.00214 0.01705 0.01278 75 4YZ 0.03023 0.00001 -0.00208 0.00086 -0.02691 76 6 H 1S 0.00004 -0.03873 -0.00001 -0.00001 0.00000 77 2S 0.00006 -0.07387 -0.00001 -0.00001 0.00004 78 7 H 1S 0.00002 -0.05362 0.00001 0.00001 0.00000 79 2S 0.00003 -0.05970 0.00002 0.00007 0.00001 80 8 H 1S 0.00002 -0.04367 0.00004 -0.00004 -0.00003 81 2S 0.00003 -0.04640 0.00006 -0.00012 -0.00018 21 22 23 24 25 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.11789 0.13627 0.13990 0.17638 0.20191 1 1 O 1S -0.05689 0.03963 0.05303 0.06007 0.07628 2 2S 0.08663 -0.06675 -0.11228 -0.05145 -0.08898 3 2PX -0.03110 0.09104 0.11721 0.24309 -0.24838 4 2PY 0.08694 -0.07258 -0.10083 0.01643 -0.13636 5 2PZ 0.00001 0.00000 -0.00003 -0.00004 -0.00005 6 3S 0.65870 -0.51618 -0.55030 -1.03018 -1.20854 7 3PX -0.04787 0.15611 0.10873 0.55485 -0.36938 8 3PY 0.10852 -0.17089 -0.17622 -0.16757 -0.44545 9 3PZ 0.00004 -0.00001 -0.00005 -0.00010 -0.00014 10 4XX -0.03300 0.00934 0.02069 0.02284 0.02936 11 4YY -0.00908 0.00932 0.00008 0.02254 0.02738 12 4ZZ -0.02570 0.01340 0.01000 0.03645 0.03426 13 4XY -0.01320 -0.00050 -0.00811 0.00310 0.01210 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 16 2 C 1S 0.08197 0.02937 -0.07718 -0.03397 0.04948 17 2S -0.13411 -0.06565 0.16240 0.04376 -0.11237 18 2PX 0.03793 0.32684 0.06967 0.21003 0.08275 19 2PY 0.18161 0.12342 -0.07970 -0.12710 -0.01057 20 2PZ 0.00001 -0.00003 -0.00002 -0.00004 0.00004 21 3S -1.08030 -0.60647 0.60212 0.70320 -0.74897 22 3PX 0.14486 0.97244 -0.32013 0.83235 0.51943 23 3PY 0.59403 0.32406 -0.53867 -0.49137 -0.10013 24 3PZ 0.00000 -0.00007 -0.00002 -0.00015 0.00007 25 4XX 0.02282 -0.01268 -0.01984 -0.01241 0.00161 26 4YY -0.00123 0.01408 -0.00495 0.01692 0.01248 27 4ZZ -0.00511 0.00140 0.00826 0.01068 -0.00313 28 4XY 0.00633 0.01927 0.01601 0.01479 -0.02896 29 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.02510 -0.01398 0.09546 -0.07395 0.00507 32 2S -0.00784 0.02287 -0.20846 0.10730 -0.03366 33 2PX 0.04617 0.16415 0.13277 -0.04863 -0.29064 34 2PY -0.09834 -0.11647 -0.16131 0.10212 -0.11866 35 2PZ 0.00002 0.00000 0.00000 0.00002 -0.00005 36 3S -0.65006 -0.13134 -0.82755 1.42489 0.07470 37 3PX -0.08019 0.34224 0.84230 -0.09081 -1.10657 38 3PY -0.15808 -0.14578 -0.63780 0.57821 -0.27503 39 3PZ 0.00002 0.00000 0.00000 0.00002 -0.00007 40 4XX 0.01294 -0.02072 0.01214 -0.01683 0.01136 41 4YY -0.00179 0.00632 0.01035 -0.00009 -0.01911 42 4ZZ -0.00086 0.00249 -0.00349 0.00783 -0.00355 43 4XY -0.00663 -0.02628 -0.00810 -0.02575 0.00573 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 N 1S -0.02236 0.03283 -0.02587 0.03422 -0.07137 47 2S 0.03777 -0.08393 0.06865 -0.04628 0.06756 48 2PX -0.00057 0.10890 0.00247 0.23360 -0.04929 49 2PY -0.03692 0.08948 -0.01779 0.00597 0.06265 50 2PZ -0.00004 0.00002 0.00003 -0.00004 0.00010 51 3S 0.25604 -0.27322 0.05437 -0.63097 1.43121 52 3PX -0.04693 0.12206 0.16375 0.60047 -0.18002 53 3PY -0.02572 0.14202 0.11859 0.11053 -0.15648 54 3PZ -0.00007 0.00004 0.00004 -0.00009 0.00023 55 4XX -0.00568 0.00629 -0.02461 0.00314 -0.04591 56 4YY 0.00099 -0.00570 0.00646 0.00386 -0.00754 57 4ZZ -0.01028 0.00402 0.00297 0.01333 -0.01326 58 4XY 0.01176 0.00549 0.00282 -0.00527 0.00295 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 C 1S 0.09827 -0.04075 0.02226 0.05011 -0.04713 62 2S -0.16749 0.05659 -0.05914 -0.13513 0.06448 63 2PX -0.15296 0.16942 -0.12930 -0.18529 -0.19925 64 2PY 0.09649 -0.03871 -0.10375 0.01202 -0.32853 65 2PZ 0.00007 -0.00004 -0.00001 0.00004 -0.00008 66 3S -1.28501 0.75849 -0.24883 -0.72877 0.42362 67 3PX -0.45630 0.55513 -0.37400 -0.75722 -0.44721 68 3PY 0.26729 -0.06573 -0.40428 -0.01738 -1.14956 69 3PZ 0.00012 -0.00009 -0.00004 0.00007 -0.00020 70 4XX 0.02303 -0.00512 0.00201 -0.01551 0.00018 71 4YY 0.00796 0.00137 0.00583 0.01668 -0.01384 72 4ZZ -0.00638 0.00507 0.00081 -0.00364 0.01148 73 4XY 0.00733 0.00309 -0.01893 0.00741 -0.02920 74 4XZ 0.00001 -0.00001 0.00000 0.00000 -0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.07994 0.06368 -0.05173 0.02341 -0.06655 77 2S 1.26378 1.49029 -0.96600 -0.03136 0.61217 78 7 H 1S 0.02078 0.04821 0.10084 0.02950 0.00077 79 2S 0.42436 0.62849 1.77209 -1.06209 -0.65088 80 8 H 1S 0.10494 -0.07296 0.00510 -0.03554 -0.00210 81 2S 1.39170 -1.10169 0.54009 1.18753 0.16399 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.28888 0.33908 0.42128 0.49434 0.51462 1 1 O 1S -0.02481 0.01274 -0.02957 0.01687 0.00000 2 2S 0.02090 0.02422 0.04067 -0.08117 -0.00003 3 2PX 0.18063 -0.07958 -0.30231 0.06741 0.00000 4 2PY 0.18428 -0.03216 -0.03727 0.02502 -0.00003 5 2PZ -0.00005 -0.00002 -0.00004 0.00003 -0.08186 6 3S 0.54472 -0.48031 0.71628 -0.12799 0.00024 7 3PX 0.23597 -0.37015 -0.74602 -0.12115 0.00004 8 3PY 0.57752 -0.30165 0.17472 -0.26673 0.00013 9 3PZ -0.00003 -0.00007 0.00000 -0.00003 -0.17218 10 4XX 0.02539 0.02878 0.01045 0.03252 0.00000 11 4YY -0.00878 -0.01262 0.00802 -0.07212 0.00002 12 4ZZ -0.03797 0.02041 -0.03009 0.01360 -0.00003 13 4XY -0.01248 -0.04827 0.01243 -0.03413 0.00002 14 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00959 15 4YZ 0.00000 -0.00001 0.00000 -0.00001 -0.04184 16 2 C 1S -0.01311 -0.07125 0.09755 -0.01294 -0.00001 17 2S 0.14024 0.08508 0.01146 -0.34270 -0.00005 18 2PX 0.19667 0.06432 -0.23976 0.32071 -0.00003 19 2PY -0.16981 0.18301 -0.09505 -0.42500 0.00005 20 2PZ 0.00000 -0.00001 0.00001 -0.00005 -0.59179 21 3S -0.41761 2.51227 -2.35565 -0.19212 0.00012 22 3PX 0.41912 0.15074 -1.77277 -0.61269 0.00006 23 3PY -0.40166 2.63800 -1.16407 0.38300 -0.00009 24 3PZ 0.00005 -0.00003 0.00031 0.00005 0.58466 25 4XX -0.00638 0.01229 0.01138 -0.04533 -0.00002 26 4YY 0.01939 -0.02310 0.04661 -0.09406 -0.00001 27 4ZZ 0.00015 0.00110 -0.02557 0.03114 0.00001 28 4XY 0.01392 0.01030 0.01899 -0.00146 -0.00001 29 4XZ -0.00001 0.00000 -0.00002 0.00001 -0.01028 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02771 31 3 C 1S -0.01905 0.05360 -0.11375 -0.04013 0.00000 32 2S 0.14015 0.00385 0.13547 -0.29573 -0.00005 33 2PX -0.00382 0.02665 0.23747 0.32756 -0.00001 34 2PY -0.03770 0.23013 -0.13281 0.38579 -0.00002 35 2PZ 0.00002 -0.00001 -0.00005 -0.00004 -0.45632 36 3S -0.05908 -2.46418 2.97825 0.68898 0.00006 37 3PX -0.72588 0.09288 2.18794 -0.07625 -0.00002 38 3PY -0.63791 2.65282 -0.96799 -0.73340 0.00004 39 3PZ 0.00009 -0.00017 -0.00012 0.00001 0.34772 40 4XX 0.01778 -0.02179 -0.00258 -0.03882 -0.00001 41 4YY -0.00551 0.02364 -0.01917 -0.09119 0.00001 42 4ZZ -0.00420 0.00631 0.02031 0.03581 0.00000 43 4XY -0.01867 -0.00683 -0.01467 0.00235 0.00001 44 4XZ -0.00001 0.00000 0.00000 0.00001 -0.00703 45 4YZ 0.00000 0.00000 0.00000 0.00001 0.03158 46 4 N 1S -0.11567 -0.02412 0.02989 0.02585 0.00000 47 2S 0.13165 -0.01479 -0.06007 -0.11150 -0.00002 48 2PX 0.08858 0.20108 0.37285 0.07516 -0.00002 49 2PY -0.13888 -0.08112 -0.05156 -0.00715 0.00000 50 2PZ -0.00003 0.00002 0.00005 0.00003 -0.10904 51 3S 2.90800 1.27698 -0.82824 -0.43075 0.00023 52 3PX 0.06669 0.73220 1.47632 0.24909 -0.00003 53 3PY -1.26595 -0.84249 0.01875 0.33974 -0.00012 54 3PZ 0.00014 0.00017 0.00005 -0.00003 -0.13246 55 4XX 0.00679 -0.00629 -0.00982 0.03143 0.00000 56 4YY -0.01355 0.01362 -0.00769 -0.06473 0.00002 57 4ZZ -0.05492 -0.02765 0.00864 0.01193 -0.00002 58 4XY 0.01085 -0.04028 0.01982 0.02023 -0.00002 59 4XZ 0.00001 0.00000 -0.00001 -0.00001 -0.00108 60 4YZ -0.00001 -0.00001 0.00001 0.00001 0.04105 61 5 C 1S 0.09312 0.01565 0.01230 -0.00205 0.00000 62 2S 0.00914 0.00803 0.01443 -0.40370 0.00000 63 2PX 0.29441 0.03757 -0.01667 0.14675 -0.00004 64 2PY -0.00299 0.14169 -0.32159 -0.00502 -0.00001 65 2PZ 0.00008 0.00000 0.00000 0.00002 -0.68976 66 3S -2.40861 -0.87730 -0.53414 0.98407 -0.00023 67 3PX 1.85930 0.41604 0.11560 -0.64565 0.00031 68 3PY -0.86089 -1.77497 -1.00171 -0.11958 0.00006 69 3PZ 0.00049 0.00010 0.00008 -0.00014 0.80727 70 4XX 0.00836 -0.00434 -0.00490 -0.05887 -0.00002 71 4YY 0.03740 0.01795 0.01050 0.00945 -0.00003 72 4ZZ -0.02463 -0.00374 -0.00375 -0.00822 0.00002 73 4XY -0.00986 0.00381 -0.02456 0.01440 0.00000 74 4XZ 0.00002 0.00000 0.00000 -0.00001 0.01387 75 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00407 76 6 H 1S 0.02139 -0.00620 0.22679 -0.22728 -0.00007 77 2S 0.03845 0.90326 -1.02958 0.02614 0.00002 78 7 H 1S 0.08305 0.01944 -0.08262 -0.22066 -0.00003 79 2S -0.05571 -0.74447 0.96394 0.16912 0.00001 80 8 H 1S 0.09687 0.00624 -0.01090 -0.17400 -0.00003 81 2S -0.87900 -0.22859 -0.05198 0.25510 -0.00009 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.56090 0.56657 0.59933 0.61747 0.61945 1 1 O 1S 0.00564 0.00001 0.00942 0.00000 -0.00125 2 2S -0.21309 -0.00021 -0.11067 0.00013 -0.04715 3 2PX 0.13493 0.00005 -0.13324 0.00010 -0.11776 4 2PY -0.50462 -0.00045 -0.03933 0.00014 -0.01884 5 2PZ -0.00007 -0.01978 0.00000 0.06323 0.00008 6 3S 1.30226 0.00119 -0.00770 -0.00025 -0.16562 7 3PX -0.12343 0.00008 0.29750 0.00014 -0.12039 8 3PY 0.33012 0.00036 0.03483 -0.00003 -0.12442 9 3PZ 0.00016 -0.03026 0.00005 0.09431 0.00006 10 4XX 0.08907 0.00005 -0.08301 0.00003 -0.03748 11 4YY 0.01615 0.00004 0.02593 0.00002 -0.03506 12 4ZZ -0.13718 -0.00013 -0.02210 0.00004 0.00826 13 4XY 0.02619 0.00008 0.07823 0.00004 -0.05741 14 4XZ 0.00002 -0.03285 0.00004 -0.02770 -0.00005 15 4YZ 0.00007 -0.02264 0.00004 0.03604 0.00001 16 2 C 1S -0.03560 -0.00005 -0.06226 0.00000 0.02654 17 2S 0.50290 0.00022 -0.19217 -0.00043 0.38505 18 2PX 0.49025 0.00034 -0.34880 0.00007 -0.04708 19 2PY -0.22607 -0.00008 0.46099 -0.00017 0.05089 20 2PZ -0.00038 0.57147 0.00007 0.63151 0.00069 21 3S -0.31476 0.00048 1.36822 0.00074 -0.78634 22 3PX -0.67032 -0.00024 1.03360 0.00001 -0.02152 23 3PY 0.96365 0.00089 0.11001 -0.00009 0.16220 24 3PZ 0.00042 -0.66662 -0.00022 -1.11541 -0.00119 25 4XX -0.05131 -0.00005 0.01518 -0.00006 0.09216 26 4YY 0.05992 0.00002 -0.10450 0.00000 0.01726 27 4ZZ 0.01825 0.00002 0.03030 0.00000 -0.01891 28 4XY 0.04580 0.00001 -0.03256 -0.00007 0.07140 29 4XZ -0.00002 0.03321 -0.00002 0.01866 0.00003 30 4YZ -0.00003 0.03801 0.00000 -0.01899 -0.00002 31 3 C 1S 0.01604 0.00001 0.03971 -0.00005 0.03772 32 2S 0.12949 -0.00001 0.12276 -0.00055 0.48389 33 2PX -0.04709 0.00006 0.43477 -0.00033 0.16156 34 2PY 0.04213 0.00014 0.49770 -0.00032 0.13446 35 2PZ -0.00048 0.40333 -0.00037 -0.84306 -0.00075 36 3S -0.91769 -0.00088 -1.10226 0.00117 -1.02470 37 3PX 0.05417 -0.00011 -0.92277 0.00069 -0.49587 38 3PY 0.37108 0.00052 0.19721 0.00044 -0.29946 39 3PZ 0.00050 -0.39227 0.00050 1.31635 0.00119 40 4XX 0.03382 0.00000 -0.02830 -0.00007 0.07239 41 4YY 0.02108 0.00001 0.09526 -0.00012 0.06870 42 4ZZ -0.01285 0.00000 -0.02028 0.00004 -0.02609 43 4XY -0.07049 -0.00005 -0.00322 0.00005 -0.04382 44 4XZ -0.00002 0.02420 -0.00001 -0.03119 -0.00002 45 4YZ 0.00003 -0.04149 0.00000 -0.00490 -0.00001 46 4 N 1S -0.00608 -0.00001 -0.01591 0.00000 0.00187 47 2S -0.05667 -0.00006 0.06402 0.00007 -0.06060 48 2PX -0.00838 0.00007 0.14625 0.00018 -0.21842 49 2PY 0.02876 -0.00003 0.07610 -0.00038 0.32261 50 2PZ -0.00002 -0.05225 -0.00001 -0.14918 -0.00017 51 3S 0.11285 0.00045 0.85181 -0.00059 0.33279 52 3PX -0.20699 -0.00012 -0.02897 0.00002 0.02255 53 3PY -0.17870 -0.00037 -0.57288 0.00036 -0.20317 54 3PZ 0.00006 -0.04484 0.00006 -0.05262 -0.00002 55 4XX -0.04005 -0.00003 0.08376 -0.00007 0.05309 56 4YY 0.02523 0.00003 0.00041 -0.00001 -0.00444 57 4ZZ -0.02540 -0.00004 -0.02190 0.00003 -0.01582 58 4XY 0.03849 0.00003 0.04283 0.00000 0.00005 59 4XZ 0.00002 -0.02642 0.00000 0.03565 0.00002 60 4YZ -0.00002 0.03736 0.00000 0.03234 0.00004 61 5 C 1S -0.03442 -0.00002 0.00442 0.00007 -0.05823 62 2S 0.35080 0.00039 0.18201 0.00037 -0.57944 63 2PX -0.27915 -0.00027 -0.12621 0.00004 0.10798 64 2PY -0.48548 -0.00062 -0.50412 -0.00001 0.18356 65 2PZ 0.00061 -0.73916 0.00025 0.03192 -0.00018 66 3S -0.60239 -0.00112 -0.99457 -0.00073 1.22274 67 3PX 0.44832 0.00077 0.62318 0.00005 -0.43195 68 3PY 0.85100 0.00089 0.46827 0.00007 -0.31722 69 3PZ -0.00079 1.01179 -0.00025 -0.05596 0.00012 70 4XX 0.00083 0.00000 0.00086 0.00009 -0.09327 71 4YY -0.02834 -0.00004 -0.00748 0.00009 -0.08633 72 4ZZ 0.02566 0.00003 0.00263 -0.00005 0.03773 73 4XY -0.08444 -0.00009 -0.00887 -0.00005 0.06581 74 4XZ -0.00005 0.04616 -0.00002 -0.00048 -0.00001 75 4YZ -0.00001 -0.00152 -0.00003 -0.01016 0.00000 76 6 H 1S 0.06528 -0.00012 -0.35069 -0.00024 0.38527 77 2S 0.24744 0.00038 0.43976 0.00006 -0.10725 78 7 H 1S 0.13809 0.00004 0.18978 -0.00048 0.44059 79 2S -0.22471 -0.00024 -0.31682 0.00020 -0.17058 80 8 H 1S -0.02183 0.00000 0.01193 0.00042 -0.41015 81 2S 0.01805 -0.00008 -0.10385 -0.00018 0.22811 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.65461 0.69010 0.78843 0.80614 0.81707 1 1 O 1S 0.00047 0.00403 -0.00415 0.00815 0.00000 2 2S -0.11839 -0.10719 -0.08879 0.08528 -0.00008 3 2PX 0.07132 -0.13939 -0.04802 -0.07245 -0.00009 4 2PY -0.01532 0.19671 -0.03077 -0.00199 0.00006 5 2PZ -0.00004 -0.00002 -0.00001 0.00015 0.07553 6 3S 0.45238 0.35094 0.32674 -0.23880 -0.00012 7 3PX -0.19697 0.05409 -0.00300 0.26987 0.00008 8 3PY 0.19505 0.04588 0.11815 -0.10491 -0.00017 9 3PZ 0.00006 0.00003 0.00003 -0.00014 -0.04343 10 4XX -0.02709 0.04394 -0.06697 0.03522 -0.00005 11 4YY 0.01581 -0.07763 0.02241 0.01319 -0.00003 12 4ZZ -0.07117 -0.06099 -0.03400 0.04881 -0.00003 13 4XY -0.00673 0.04563 -0.01521 0.06422 -0.00001 14 4XZ -0.00002 0.00001 0.00001 0.00000 -0.02743 15 4YZ 0.00001 0.00000 0.00000 -0.00001 0.01427 16 2 C 1S 0.01349 -0.00575 -0.02942 -0.01465 0.00000 17 2S 0.10381 0.30920 0.11656 -0.00899 0.00007 18 2PX 0.15945 0.12607 -0.32735 -0.35446 -0.00012 19 2PY 0.02565 0.12715 -0.32920 -0.43703 -0.00014 20 2PZ 0.00010 0.00003 0.00006 -0.00004 -0.08197 21 3S -0.76387 -0.13119 -0.90762 1.58038 -0.00029 22 3PX -0.42306 -0.23146 1.07512 1.67930 0.00049 23 3PY -0.80966 -0.28131 0.92532 2.13236 0.00040 24 3PZ -0.00010 0.00000 -0.00011 0.00008 0.30942 25 4XX -0.02904 -0.00464 0.01489 -0.02038 0.00005 26 4YY 0.04139 0.05016 -0.01817 0.06879 0.00000 27 4ZZ -0.01190 -0.00619 0.02736 0.01874 -0.00001 28 4XY 0.02900 -0.10487 -0.03118 -0.06792 0.00000 29 4XZ 0.00000 -0.00002 -0.00002 -0.00001 0.02500 30 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.01224 31 3 C 1S -0.05179 0.00782 -0.03254 -0.02073 0.00000 32 2S 0.32937 0.20768 0.17236 -0.22810 0.00022 33 2PX 0.38274 0.01208 -0.20525 -0.19603 0.00012 34 2PY 0.01064 -0.18707 0.34574 -0.32280 0.00010 35 2PZ -0.00007 -0.00001 -0.00006 0.00008 0.15895 36 3S 0.14425 0.18509 -0.33032 -1.63942 -0.00045 37 3PX -0.63790 0.11320 1.10025 -0.52719 -0.00019 38 3PY -0.61502 0.40984 -1.25628 1.90327 -0.00039 39 3PZ 0.00020 0.00003 0.00026 -0.00027 -0.67057 40 4XX -0.10216 0.03909 0.05099 -0.10119 0.00005 41 4YY 0.06062 0.03160 -0.00857 -0.10679 0.00000 42 4ZZ 0.03124 -0.02160 0.01657 0.06832 -0.00001 43 4XY 0.01425 0.09371 0.03102 0.07859 -0.00002 44 4XZ -0.00001 -0.00002 -0.00002 -0.00001 -0.00435 45 4YZ -0.00001 -0.00001 0.00000 0.00002 0.00374 46 4 N 1S 0.04136 0.00294 0.02344 -0.03924 0.00002 47 2S -0.17132 -0.03006 -0.14480 0.18236 -0.00010 48 2PX 0.21008 -0.26976 -0.18478 0.10248 -0.00003 49 2PY 0.49895 -0.40859 -0.04138 0.48889 -0.00027 50 2PZ -0.00011 0.00004 0.00028 -0.00023 -0.96368 51 3S 0.89756 0.16974 0.75906 0.65567 0.00014 52 3PX -0.54684 0.35597 0.38079 -0.22175 0.00004 53 3PY -0.30612 0.07862 0.17382 -1.60386 0.00071 54 3PZ 0.00006 -0.00001 -0.00038 0.00050 1.49292 55 4XX 0.12303 0.00279 -0.03691 0.03604 -0.00001 56 4YY 0.06868 -0.05019 0.07322 0.00910 0.00003 57 4ZZ -0.09651 -0.02543 -0.07233 0.09890 -0.00006 58 4XY -0.08061 -0.02884 -0.00850 -0.03500 0.00003 59 4XZ 0.00002 0.00001 0.00001 0.00002 0.01495 60 4YZ -0.00003 0.00000 -0.00003 0.00003 0.03766 61 5 C 1S -0.05506 -0.02109 0.02760 -0.00861 0.00001 62 2S 0.66621 -0.12383 -0.16821 -0.27480 0.00002 63 2PX -0.36370 -0.16527 -0.77168 -0.08717 -0.00015 64 2PY 0.46775 -0.09222 0.25127 -0.25520 0.00011 65 2PZ -0.00001 0.00009 -0.00006 0.00010 0.12970 66 3S -0.74617 0.22065 0.14390 -0.61439 0.00032 67 3PX 0.47568 0.84635 2.75756 1.43529 0.00002 68 3PY -0.44862 -0.11850 -0.67977 0.20347 -0.00022 69 3PZ 0.00003 -0.00004 0.00026 -0.00007 -0.57523 70 4XX -0.01721 -0.12621 0.09598 -0.12509 0.00008 71 4YY 0.00367 0.04540 -0.11453 -0.04620 -0.00003 72 4ZZ 0.04932 0.01524 -0.04025 0.04303 -0.00001 73 4XY 0.09121 -0.01714 0.00600 0.06332 -0.00001 74 4XZ -0.00001 0.00002 0.00000 -0.00001 0.01681 75 4YZ 0.00001 0.00000 0.00001 0.00001 -0.02098 76 6 H 1S -0.04896 -0.29311 -0.09503 -0.19107 -0.00002 77 2S -0.42715 0.14629 1.20490 1.59791 0.00044 78 7 H 1S -0.30769 -0.23742 -0.09575 -0.19488 0.00005 79 2S 0.25649 0.09822 1.23573 -0.43477 0.00011 80 8 H 1S -0.11232 -0.64598 0.34365 -0.20568 0.00019 81 2S 0.11532 -0.09610 -2.19118 -0.54106 -0.00030 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.82291 0.88674 0.93647 0.96374 0.97936 1 1 O 1S -0.00241 -0.00848 0.00495 0.00001 -0.00188 2 2S -0.06887 -0.16200 0.08482 0.00032 0.53472 3 2PX -0.00963 -0.02383 0.26357 0.00017 0.14179 4 2PY -0.00530 0.09029 0.06841 -0.00010 -0.53236 5 2PZ 0.00013 0.00012 0.00031 -0.93203 0.00024 6 3S 0.80528 0.44951 -0.43079 -0.00086 -1.14530 7 3PX -0.07377 -0.03547 -0.61216 -0.00037 -0.29050 8 3PY 0.24646 0.11076 -0.32041 0.00013 1.06556 9 3PZ -0.00008 -0.00014 -0.00043 1.31302 -0.00029 10 4XX -0.01289 -0.09388 0.04938 0.00011 0.19565 11 4YY 0.03387 0.01470 -0.04473 0.00007 0.05666 12 4ZZ -0.04097 -0.06843 0.06381 0.00015 0.26655 13 4XY -0.05298 -0.03754 -0.01501 -0.00001 0.07642 14 4XZ -0.00001 0.00000 -0.00005 -0.00017 0.00002 15 4YZ 0.00000 0.00000 -0.00001 -0.01727 -0.00003 16 2 C 1S 0.00593 0.00733 0.01477 0.00000 -0.02211 17 2S -0.08252 -0.47213 0.72985 0.00021 -0.81372 18 2PX 0.46572 0.30713 -0.08909 -0.00007 -0.05187 19 2PY 0.55586 0.22712 0.04791 0.00015 0.09360 20 2PZ -0.00002 -0.00001 -0.00002 0.04471 0.00004 21 3S -1.34340 1.78960 -1.84538 -0.00068 1.66224 22 3PX -2.23241 -0.39253 0.00481 -0.00005 -0.37503 23 3PY -2.44268 -0.25608 -0.22640 -0.00050 -0.59718 24 3PZ 0.00027 0.00010 0.00013 -0.44113 0.00009 25 4XX 0.00886 0.01857 -0.00206 -0.00004 -0.19590 26 4YY -0.11065 0.01264 0.06514 0.00000 -0.01989 27 4ZZ 0.00993 -0.07144 -0.00620 0.00001 0.03812 28 4XY 0.00011 0.08789 0.00317 0.00000 -0.04722 29 4XZ -0.00001 -0.00002 0.00003 0.06077 -0.00001 30 4YZ -0.00001 -0.00001 0.00000 -0.02186 -0.00002 31 3 C 1S -0.02080 0.00824 0.00917 0.00000 0.00629 32 2S -0.21846 -0.52487 0.61091 -0.00010 0.35640 33 2PX -0.68418 0.38553 0.04753 0.00000 -0.02223 34 2PY 0.50490 -0.43794 0.15264 0.00004 -0.11819 35 2PZ 0.00003 0.00002 0.00000 -0.02626 0.00002 36 3S 2.18893 0.76915 -1.87083 0.00048 -0.39138 37 3PX 2.72819 -1.20224 -1.33932 -0.00046 0.51163 38 3PY -2.21196 1.41414 -0.81185 -0.00002 0.13457 39 3PZ -0.00013 -0.00003 0.00005 0.11552 -0.00006 40 4XX -0.06192 -0.01525 -0.06875 -0.00004 0.04383 41 4YY 0.08635 -0.02235 0.08732 0.00002 0.00617 42 4ZZ 0.01060 -0.05514 0.00637 -0.00001 0.01108 43 4XY 0.06105 -0.08593 -0.01023 0.00005 -0.00734 44 4XZ -0.00002 -0.00001 0.00001 0.06429 -0.00003 45 4YZ 0.00000 0.00001 -0.00002 0.03121 0.00002 46 4 N 1S -0.02167 -0.01670 -0.00843 -0.00001 0.01541 47 2S 0.13323 -0.10380 0.00968 0.00005 0.18242 48 2PX -0.01662 0.04531 0.60895 0.00006 -0.02012 49 2PY 0.17078 0.04850 -0.20909 0.00002 -0.01787 50 2PZ -0.00020 -0.00001 0.00007 -0.07759 -0.00007 51 3S -0.91211 0.80511 -0.44106 -0.00030 -0.21741 52 3PX 0.33003 -0.28341 -2.20902 -0.00028 0.16300 53 3PY -0.32870 -0.68021 0.87708 -0.00003 0.08804 54 3PZ 0.00033 0.00007 -0.00021 0.20940 0.00017 55 4XX -0.01655 -0.04610 0.01843 0.00002 0.04811 56 4YY -0.02934 0.03377 -0.10540 -0.00005 0.07098 57 4ZZ 0.08852 -0.02321 0.05242 0.00006 0.00843 58 4XY -0.08454 0.04027 0.04892 -0.00002 0.00353 59 4XZ 0.00002 0.00001 -0.00001 -0.06613 0.00001 60 4YZ 0.00003 0.00000 0.00002 -0.00384 0.00003 61 5 C 1S -0.00076 -0.00352 0.00421 -0.00002 -0.01691 62 2S -0.23938 -0.77855 -1.02430 -0.00077 -0.35116 63 2PX -0.09836 -0.57329 -0.02562 -0.00007 -0.07037 64 2PY -0.07685 -0.04873 -0.12138 0.00002 0.24039 65 2PZ 0.00006 0.00005 -0.00004 0.05455 0.00007 66 3S 0.04891 1.39617 3.92111 0.00177 0.60734 67 3PX 0.78571 1.66952 -1.01204 -0.00008 0.74702 68 3PY -0.06290 -0.05078 0.92214 -0.00002 -0.60474 69 3PZ -0.00004 0.00005 -0.00013 -0.49951 -0.00001 70 4XX -0.04892 0.03842 -0.08890 -0.00007 -0.13401 71 4YY -0.04017 -0.08392 0.08118 -0.00006 -0.03553 72 4ZZ 0.00997 -0.06804 -0.02673 0.00002 0.04024 73 4XY 0.00518 0.01301 -0.05256 -0.00002 -0.06873 74 4XZ 0.00001 0.00002 0.00002 -0.04190 0.00001 75 4YZ 0.00002 0.00001 0.00001 -0.04007 -0.00003 76 6 H 1S 0.20720 0.22286 -0.11013 -0.00003 -0.17828 77 2S -1.91377 -0.98624 0.36945 -0.00004 -0.64347 78 7 H 1S -0.32235 0.22311 -0.20778 -0.00022 0.11805 79 2S 2.03144 -1.63704 0.25157 -0.00012 0.22479 80 8 H 1S -0.03044 0.28284 0.21607 0.00014 -0.15828 81 2S -0.50109 -1.71010 -0.30810 -0.00048 -0.49550 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.00787 1.04575 1.20575 1.32742 1.35770 1 1 O 1S 0.01172 -0.00061 -0.00065 -0.00009 -0.01020 2 2S 0.31398 0.28673 -0.25119 -0.00126 -0.12723 3 2PX -0.11686 0.35072 0.35602 0.00007 -0.50563 4 2PY -0.32523 0.06862 -0.11977 -0.00032 -0.25111 5 2PZ 0.00018 0.00015 0.00022 -0.03269 0.00005 6 3S -0.81713 0.02914 -0.12046 0.00360 0.26302 7 3PX 0.46717 -1.34326 -0.93492 0.00008 1.93693 8 3PY 0.66333 0.05155 -0.11702 0.00144 0.93477 9 3PZ -0.00025 -0.00019 -0.00057 0.17966 -0.00012 10 4XX 0.11764 0.16108 -0.14340 -0.00060 -0.00567 11 4YY 0.10666 0.10546 -0.09725 -0.00020 -0.08571 12 4ZZ 0.09484 -0.00893 0.06204 -0.00026 -0.00316 13 4XY -0.01077 -0.02181 0.00828 -0.00012 -0.11595 14 4XZ 0.00001 -0.00003 0.00002 0.05244 -0.00304 15 4YZ -0.00001 -0.00005 0.00019 -0.35045 -0.00057 16 2 C 1S 0.01018 0.01868 -0.00401 -0.00002 0.01340 17 2S 0.70968 0.89346 0.21072 -0.00021 0.06223 18 2PX -0.23553 -0.05904 0.02026 -0.00029 0.06260 19 2PY 0.28667 0.13428 0.14190 0.00006 0.02860 20 2PZ -0.00001 0.00006 -0.00003 0.10724 -0.00040 21 3S -2.76732 -4.44232 0.70737 0.00171 1.83819 22 3PX 1.75468 -2.46308 0.03839 0.00046 0.50298 23 3PY -1.31734 -2.31041 1.06413 0.00079 -1.05005 24 3PZ 0.00006 0.00030 0.00020 -0.06998 -0.00086 25 4XX 0.09047 -0.05036 -0.05844 -0.00001 0.12366 26 4YY -0.03922 0.00229 0.07293 0.00004 0.02727 27 4ZZ 0.04072 0.04794 -0.03059 -0.00001 -0.07028 28 4XY 0.02750 -0.03968 0.02612 0.00014 -0.07706 29 4XZ -0.00004 -0.00003 0.00009 -0.28469 0.00226 30 4YZ -0.00001 0.00000 0.00006 -0.31172 -0.00113 31 3 C 1S -0.02231 -0.02135 0.03028 0.00002 0.01521 32 2S -1.19969 -0.74787 0.30263 0.00053 0.52758 33 2PX 0.24012 0.02583 0.12883 -0.00019 0.03325 34 2PY 0.26370 -0.02869 -0.03870 -0.00014 -0.17529 35 2PZ -0.00001 0.00000 -0.00002 0.10567 0.00019 36 3S 3.45623 4.94880 -0.13443 -0.00336 -1.61442 37 3PX -1.67424 2.08172 -0.85582 -0.00227 -1.75307 38 3PY -1.31645 -1.56909 2.56446 0.00187 0.84650 39 3PZ 0.00012 -0.00011 -0.00031 0.03053 0.00123 40 4XX -0.13846 -0.03026 0.07796 0.00003 0.00219 41 4YY -0.01823 0.04420 0.02355 0.00008 0.05092 42 4ZZ -0.00409 -0.04474 -0.05438 -0.00007 -0.03108 43 4XY 0.04470 -0.02468 0.15049 -0.00012 0.01919 44 4XZ -0.00003 -0.00001 0.00012 -0.30277 0.00017 45 4YZ 0.00001 0.00000 -0.00006 0.31107 0.00047 46 4 N 1S -0.01303 -0.00298 0.00643 -0.00011 -0.04867 47 2S -0.11674 -0.40626 0.24072 -0.00144 -0.94922 48 2PX 0.01978 -0.22609 -0.48619 0.00002 0.02416 49 2PY -0.13816 0.20979 0.05650 0.00005 0.16804 50 2PZ 0.00000 -0.00010 0.00000 0.05938 -0.00016 51 3S 1.00578 -0.04736 -0.25947 0.00647 3.04412 52 3PX -0.36947 1.62250 2.06664 -0.00026 -0.42104 53 3PY 0.08208 -0.31164 -0.63171 -0.00238 -1.15441 54 3PZ 0.00004 0.00021 0.00008 0.04167 -0.00161 55 4XX -0.02967 -0.14717 0.13701 -0.00031 -0.17905 56 4YY -0.03912 -0.08776 0.00349 -0.00011 -0.18250 57 4ZZ -0.00499 0.04298 -0.01500 -0.00019 -0.00701 58 4XY -0.04355 -0.03872 0.03735 0.00012 0.02164 59 4XZ 0.00003 0.00003 -0.00015 0.12041 0.00082 60 4YZ 0.00002 0.00001 0.00000 0.28256 -0.00161 61 5 C 1S -0.00366 -0.01143 -0.01596 -0.00001 -0.02535 62 2S 0.05863 -0.12873 -0.27805 -0.00006 -0.19054 63 2PX -0.00392 0.00476 0.11580 0.00043 0.19298 64 2PY 0.07171 0.21804 -0.13832 -0.00006 0.08248 65 2PZ 0.00004 0.00000 -0.00004 0.10471 -0.00003 66 3S -0.45738 -0.11593 -0.31692 -0.00432 -2.21204 67 3PX 0.74594 -0.38783 -1.53025 0.00149 -0.47923 68 3PY 0.00932 -1.70754 -1.07699 -0.00048 0.67192 69 3PZ 0.00010 0.00006 0.00019 -0.05633 0.00119 70 4XX -0.06025 0.00154 0.04033 0.00007 0.04734 71 4YY -0.01645 -0.03045 -0.07928 -0.00027 -0.18967 72 4ZZ 0.02207 0.02971 0.02357 0.00016 0.07676 73 4XY -0.08593 0.08575 0.07441 0.00000 -0.07915 74 4XZ 0.00002 0.00004 -0.00013 0.42871 -0.00029 75 4YZ 0.00000 0.00009 -0.00016 0.03789 0.00283 76 6 H 1S 0.42019 -0.66076 0.21431 -0.00021 -0.41624 77 2S 0.52747 -0.56522 0.24339 0.00026 -0.33888 78 7 H 1S -0.28559 0.39961 -0.71129 -0.00062 -0.27763 79 2S -0.73949 0.25854 -0.85335 -0.00069 -0.50155 80 8 H 1S -0.18274 0.15031 0.42587 -0.00006 0.42967 81 2S -0.20280 0.01300 0.57339 0.00007 0.49925 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.36899 1.38219 1.49259 1.55286 1.55599 1 1 O 1S 0.00008 -0.00001 -0.04542 -0.00031 -0.06286 2 2S 0.00094 -0.00029 -0.51602 -0.00313 -0.65890 3 2PX 0.00295 -0.00014 0.30422 -0.00010 0.01322 4 2PY 0.00152 -0.00017 -0.09389 -0.00076 -0.14546 5 2PZ -0.00823 -0.11578 0.00001 -0.03173 0.00026 6 3S -0.00242 0.00037 1.72741 0.01275 2.58555 7 3PX -0.01158 0.00059 -0.90180 -0.00034 -0.16617 8 3PY -0.00601 0.00044 0.64371 0.00479 0.94038 9 3PZ 0.03342 0.37419 -0.00009 -0.08539 0.00071 10 4XX 0.00013 -0.00003 -0.35587 -0.00134 -0.26875 11 4YY 0.00053 -0.00014 0.03505 -0.00042 -0.09802 12 4ZZ 0.00006 -0.00005 -0.08727 -0.00092 -0.18623 13 4XY 0.00084 -0.00001 -0.00090 -0.00106 -0.19459 14 4XZ -0.48291 0.14129 -0.00038 -0.26809 0.00143 15 4YZ -0.14001 -0.14938 0.00032 0.27209 -0.00219 16 2 C 1S -0.00007 0.00000 -0.03429 0.00012 0.02050 17 2S -0.00018 -0.00005 -0.54757 0.00277 0.47462 18 2PX -0.00024 -0.00003 -0.33552 -0.00058 -0.14056 19 2PY -0.00012 0.00006 0.03875 0.00035 0.07546 20 2PZ -0.05552 -0.05907 -0.00020 -0.16050 0.00076 21 3S -0.01150 0.00141 1.80992 -0.01777 -3.15475 22 3PX -0.00356 0.00040 1.10257 -0.01157 -2.05193 23 3PY 0.00608 0.00017 1.77568 -0.01422 -2.43504 24 3PZ -0.12874 -0.12172 0.00017 0.14499 -0.00061 25 4XX -0.00069 -0.00001 -0.01844 0.00107 0.18080 26 4YY -0.00015 0.00007 0.00783 -0.00038 -0.07069 27 4ZZ 0.00036 -0.00004 0.03155 -0.00079 -0.12823 28 4XY 0.00030 0.00000 0.26056 0.00059 0.13549 29 4XZ 0.33524 -0.13459 0.00070 0.47381 -0.00243 30 4YZ -0.19029 0.39405 0.00024 0.17181 -0.00034 31 3 C 1S -0.00009 0.00002 0.01253 -0.00018 -0.03129 32 2S -0.00324 0.00039 0.16234 -0.00240 -0.41939 33 2PX 0.00000 0.00002 -0.28045 -0.00060 -0.12991 34 2PY 0.00113 -0.00007 -0.02575 -0.00032 -0.05820 35 2PZ 0.04315 -0.01664 -0.00009 0.01762 -0.00047 36 3S 0.01171 -0.00155 -3.74031 0.02514 4.32379 37 3PX 0.01160 -0.00130 -1.66242 0.01022 1.72217 38 3PY -0.00476 0.00125 1.06040 -0.00757 -1.25148 39 3PZ 0.18097 0.02127 0.00010 -0.04456 0.00050 40 4XX 0.00002 0.00000 0.00803 0.00093 0.18040 41 4YY -0.00031 0.00000 -0.00950 -0.00004 -0.00638 42 4ZZ 0.00017 0.00002 0.00647 -0.00043 -0.08674 43 4XY -0.00002 -0.00001 -0.18312 -0.00124 -0.24945 44 4XZ -0.03180 -0.34241 0.00033 -0.15636 0.00181 45 4YZ 0.08345 -0.40813 -0.00028 -0.10554 -0.00013 46 4 N 1S 0.00036 -0.00003 -0.10930 0.00026 0.04048 47 2S 0.00673 -0.00049 -1.34478 0.00493 0.83050 48 2PX -0.00029 -0.00008 0.09056 0.00062 0.11373 49 2PY -0.00100 0.00010 -0.07273 0.00013 0.02268 50 2PZ -0.03040 -0.02636 -0.00004 0.15326 -0.00085 51 3S -0.02249 0.00174 6.90338 -0.02107 -3.43796 52 3PX 0.00372 0.00009 -0.71645 0.00185 0.29167 53 3PY 0.00799 -0.00077 -2.21167 0.00504 0.77261 54 3PZ -0.22387 0.18523 0.00030 -0.00857 -0.00015 55 4XX 0.00127 -0.00005 -0.27692 0.00007 -0.01004 56 4YY 0.00124 -0.00012 -0.16899 0.00255 0.45186 57 4ZZ 0.00013 -0.00001 -0.05391 -0.00097 -0.16744 58 4XY -0.00004 0.00008 0.04337 0.00115 0.22449 59 4XZ 0.18461 0.43704 -0.00002 0.10300 -0.00113 60 4YZ -0.23750 -0.00994 -0.00023 0.47618 -0.00278 61 5 C 1S 0.00015 -0.00002 0.01501 -0.00005 -0.00992 62 2S 0.00109 -0.00029 0.17613 -0.00138 -0.25390 63 2PX -0.00122 0.00015 0.13397 0.00126 0.24390 64 2PY -0.00049 0.00001 -0.12952 0.00103 0.18104 65 2PZ -0.00251 -0.04130 0.00003 0.11042 -0.00028 66 3S 0.01486 -0.00105 -3.26990 0.00570 0.84482 67 3PX 0.00116 -0.00058 3.33132 -0.00160 -0.07621 68 3PY -0.00377 0.00011 -1.40530 0.00437 0.73710 69 3PZ 0.10477 -0.21746 0.00033 -0.05304 0.00006 70 4XX -0.00030 -0.00002 0.12115 0.00148 0.28111 71 4YY 0.00113 -0.00005 -0.06965 -0.00092 -0.16155 72 4ZZ -0.00046 0.00001 -0.02703 -0.00039 -0.08476 73 4XY 0.00033 -0.00006 0.12945 -0.00060 -0.12328 74 4XZ 0.00374 -0.02415 -0.00015 0.32463 -0.00088 75 4YZ 0.48374 0.20813 0.00020 -0.22243 0.00126 76 6 H 1S 0.00258 -0.00009 0.07021 -0.00338 -0.60540 77 2S 0.00185 0.00001 0.69332 -0.00515 -0.87716 78 7 H 1S 0.00163 -0.00032 -0.26965 -0.00125 -0.27558 79 2S 0.00299 -0.00052 -0.28976 0.00277 0.46364 80 8 H 1S -0.00231 0.00032 -0.60354 -0.00200 -0.41005 81 2S -0.00252 0.00036 -0.98009 0.00078 0.07900 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.56787 1.64682 1.83762 1.90939 1.99186 1 1 O 1S 0.00014 -0.09349 -0.01249 0.00337 0.01385 2 2S 0.00161 -1.49198 0.38954 -0.12900 -0.13384 3 2PX -0.00009 0.01249 -0.04508 -0.14549 0.28706 4 2PY 0.00036 -0.11286 0.28057 -0.21987 -0.02515 5 2PZ 0.05503 -0.00004 0.00005 0.00002 -0.00001 6 3S -0.00618 4.96168 -0.37861 0.46735 0.28706 7 3PX 0.00070 -0.47020 0.07582 -0.13574 -0.11296 8 3PY -0.00219 1.18911 -0.29569 0.38350 0.16161 9 3PZ 0.05029 0.00023 0.00000 -0.00003 0.00003 10 4XX 0.00066 -0.36290 -0.09593 -0.47904 -0.15559 11 4YY 0.00037 -0.77951 0.00833 0.36497 0.05231 12 4ZZ 0.00028 0.13634 0.28503 0.10743 0.10389 13 4XY 0.00042 0.16788 -0.06373 -0.29537 -0.24327 14 4XZ -0.00847 -0.00004 0.00000 -0.00005 -0.00013 15 4YZ -0.42247 -0.00007 0.00006 -0.00016 -0.00008 16 2 C 1S -0.00005 0.02509 0.01428 0.02538 -0.00089 17 2S -0.00101 0.31713 0.29537 0.38123 -0.06861 18 2PX 0.00036 -0.07357 0.12977 0.10490 0.12911 19 2PY -0.00017 0.05450 0.09892 -0.19546 0.09875 20 2PZ -0.04591 -0.00004 -0.00002 -0.00001 -0.00003 21 3S 0.00726 -3.89063 0.33941 -2.36523 -0.05824 22 3PX 0.00460 -2.04691 0.03556 -1.34430 0.07503 23 3PY 0.00528 -1.32337 0.19061 -1.75872 -0.14860 24 3PZ -0.00079 0.00027 -0.00001 0.00006 -0.00002 25 4XX -0.00041 -0.14855 -0.20207 0.04185 0.18673 26 4YY 0.00019 0.02746 -0.13581 -0.20044 -0.17428 27 4ZZ 0.00027 0.05732 0.42002 0.18610 0.06127 28 4XY -0.00032 -0.10648 0.13869 0.33023 -0.50429 29 4XZ 0.04969 0.00020 0.00000 0.00002 -0.00013 30 4YZ 0.24607 0.00007 0.00003 -0.00007 0.00005 31 3 C 1S 0.00007 -0.02362 0.01770 -0.00912 -0.00504 32 2S 0.00094 -0.51265 0.44616 -0.06142 -0.12576 33 2PX 0.00036 -0.04840 0.20891 -0.07686 0.07643 34 2PY 0.00016 0.00741 -0.03733 -0.31959 -0.12151 35 2PZ -0.17152 -0.00005 0.00001 0.00002 -0.00001 36 3S -0.00902 3.05926 -0.60092 2.52491 0.25699 37 3PX -0.00372 1.94135 -0.55028 1.12698 0.51660 38 3PY 0.00307 -2.04507 0.61094 -1.39586 -0.17671 39 3PZ 0.12089 0.00008 -0.00005 0.00009 -0.00001 40 4XX -0.00034 -0.11827 -0.21106 -0.03531 0.24892 41 4YY 0.00000 0.04104 -0.11052 -0.02923 -0.24267 42 4ZZ 0.00016 0.11798 0.41323 0.10821 0.04783 43 4XY 0.00055 0.01128 -0.19268 0.13327 0.50558 44 4XZ 0.46052 0.00018 -0.00008 0.00005 -0.00014 45 4YZ -0.28292 -0.00011 0.00003 -0.00014 -0.00013 46 4 N 1S -0.00006 0.01533 0.00499 0.00801 0.01506 47 2S -0.00139 0.06876 0.29928 0.46074 -0.13339 48 2PX -0.00026 0.02156 -0.15182 0.04087 0.40153 49 2PY -0.00002 0.01004 -0.07576 -0.27598 -0.06928 50 2PZ -0.01959 0.00000 0.00004 0.00001 0.00001 51 3S 0.00593 -1.02063 -0.19286 -1.59822 0.39859 52 3PX -0.00039 0.11641 0.16202 0.21905 -0.13112 53 3PY -0.00131 0.27490 0.03121 0.85119 -0.13459 54 3PZ -0.01972 -0.00009 -0.00001 -0.00004 0.00009 55 4XX 0.00001 -0.01414 -0.32623 0.41428 0.00976 56 4YY -0.00078 -0.02919 0.17983 -0.38887 -0.01411 57 4ZZ 0.00032 0.08892 0.29154 0.03436 0.04459 58 4XY -0.00043 -0.12896 0.13051 -0.30753 0.20477 59 4XZ -0.27003 -0.00006 0.00000 0.00011 -0.00011 60 4YZ -0.03561 -0.00003 0.00005 -0.00015 -0.00005 61 5 C 1S 0.00002 0.01107 0.01744 0.00209 0.02413 62 2S 0.00052 0.18784 0.26604 -0.03444 0.34258 63 2PX -0.00049 -0.01920 -0.10548 -0.05681 -0.06817 64 2PY -0.00038 0.20695 -0.03246 -0.09594 -0.04127 65 2PZ 0.16546 0.00002 -0.00005 -0.00002 -0.00002 66 3S -0.00127 -1.34518 -0.07312 0.67956 -0.77158 67 3PX -0.00046 0.85882 -0.10408 -0.46084 0.96579 68 3PY -0.00123 0.63082 0.09952 -0.05956 -0.19726 69 3PZ -0.11521 0.00020 0.00001 -0.00006 0.00010 70 4XX -0.00056 -0.18217 -0.09426 -0.11639 0.18252 71 4YY 0.00020 0.07978 -0.29153 0.04614 -0.36819 72 4ZZ 0.00031 0.03913 0.47907 0.08154 0.28768 73 4XY 0.00015 -0.10895 -0.15919 0.19211 0.05624 74 4XZ 0.48857 -0.00001 -0.00011 0.00002 -0.00017 75 4YZ 0.09736 -0.00013 0.00000 -0.00003 -0.00004 76 6 H 1S 0.00131 0.03884 0.04354 -0.44287 0.34488 77 2S 0.00190 -0.57291 0.02662 -0.57359 -0.13597 78 7 H 1S 0.00047 0.39724 -0.12455 0.28610 0.41478 79 2S -0.00114 0.78598 -0.26195 0.40809 0.07862 80 8 H 1S 0.00089 0.15879 0.04963 0.13887 -0.25365 81 2S 0.00007 -0.20230 0.07834 0.06754 -0.25708 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.05379 2.12752 2.19081 2.24435 2.25912 1 1 O 1S -0.02065 -0.00460 0.00002 -0.03143 -0.00007 2 2S 0.06010 0.01144 0.00008 0.30151 0.00011 3 2PX -0.11442 0.37770 0.00012 -0.03330 -0.00004 4 2PY 0.03210 0.10344 -0.00005 0.28068 0.00040 5 2PZ 0.00002 0.00003 -0.01013 0.00009 -0.00192 6 3S 0.34463 -0.08090 -0.00062 0.44257 0.00203 7 3PX 0.26094 -0.40213 -0.00041 -0.16783 -0.00026 8 3PY 0.25699 -0.01968 -0.00017 -0.12642 0.00031 9 3PZ 0.00001 -0.00005 0.03182 -0.00034 0.10025 10 4XX -0.25368 0.03820 -0.00008 -0.13169 -0.00033 11 4YY 0.19630 0.03918 0.00008 -0.09799 -0.00014 12 4ZZ 0.06617 -0.05831 0.00009 0.26694 0.00039 13 4XY -0.05902 -0.27957 -0.00041 -0.04871 -0.00010 14 4XZ -0.00016 -0.00024 0.65658 0.00018 0.08704 15 4YZ -0.00007 -0.00010 0.27902 -0.00041 0.16250 16 2 C 1S -0.00428 -0.03386 0.00003 0.02498 0.00003 17 2S -0.11233 -0.67165 0.00014 0.14644 0.00009 18 2PX 0.11705 -0.26244 0.00011 0.04452 -0.00001 19 2PY -0.32122 -0.23122 -0.00007 -0.14184 -0.00039 20 2PZ -0.00003 -0.00001 0.07366 -0.00009 0.08158 21 3S -0.46760 1.26879 -0.00042 -1.57263 -0.00357 22 3PX -0.33557 0.74130 -0.00052 -0.54261 -0.00130 23 3PY -0.17119 0.79149 -0.00042 -0.56509 -0.00144 24 3PZ -0.00004 -0.00006 0.10481 -0.00010 0.22987 25 4XX -0.49625 0.45414 0.00003 -0.25638 -0.00035 26 4YY 0.49897 -0.10391 -0.00015 -0.05461 0.00000 27 4ZZ -0.10287 -0.46159 0.00013 0.32969 0.00031 28 4XY -0.09786 0.08625 -0.00026 0.17841 0.00047 29 4XZ -0.00011 -0.00010 0.34764 0.00049 0.00495 30 4YZ -0.00005 -0.00007 -0.10154 -0.00129 0.77490 31 3 C 1S -0.01760 -0.00417 0.00003 -0.06391 -0.00013 32 2S -0.28987 0.25428 0.00054 -0.59315 -0.00125 33 2PX 0.08668 0.16374 0.00036 -0.26376 -0.00045 34 2PY 0.20892 -0.09124 -0.00019 -0.03108 -0.00005 35 2PZ -0.00002 -0.00001 0.05228 0.00020 -0.10246 36 3S 0.93946 -0.81497 -0.00012 1.97413 0.00496 37 3PX 0.41291 -0.14755 -0.00036 0.99291 0.00264 38 3PY -0.71626 0.42070 0.00033 -0.91869 -0.00241 39 3PZ 0.00000 -0.00005 0.10461 0.00039 -0.27872 40 4XX -0.41826 -0.22661 -0.00033 0.42766 0.00072 41 4YY 0.52331 0.22812 0.00013 0.16574 0.00048 42 4ZZ -0.19549 0.05802 0.00034 -0.70077 -0.00137 43 4XY 0.21870 0.13751 0.00050 0.03254 0.00017 44 4XZ -0.00016 -0.00019 0.45145 0.00015 -0.12222 45 4YZ -0.00018 -0.00022 0.23535 -0.00114 0.73646 46 4 N 1S -0.01087 -0.00529 0.00001 -0.00846 0.00000 47 2S 0.20676 -0.09272 0.00005 -0.56807 -0.00052 48 2PX 0.06164 -0.19886 -0.00013 0.16826 0.00040 49 2PY -0.16907 0.10570 0.00020 0.22172 0.00017 50 2PZ 0.00003 -0.00003 -0.00794 0.00006 -0.05090 51 3S -0.15981 0.67126 -0.00104 0.73669 0.00020 52 3PX 0.28567 0.54065 0.00024 0.21553 0.00065 53 3PY 0.01610 -0.31900 0.00024 -0.53806 -0.00046 54 3PZ 0.00006 0.00012 -0.04681 0.00013 -0.01971 55 4XX -0.06074 -0.11435 -0.00024 0.20899 0.00041 56 4YY 0.11137 -0.02624 0.00009 0.06922 0.00002 57 4ZZ 0.02035 0.04766 0.00008 -0.42880 -0.00061 58 4XY -0.10069 -0.37189 -0.00005 -0.04186 -0.00016 59 4XZ -0.00008 -0.00017 0.60871 0.00064 -0.30069 60 4YZ -0.00008 0.00003 -0.13927 -0.00041 0.16882 61 5 C 1S 0.00323 0.00862 -0.00008 0.02101 0.00008 62 2S -0.10385 0.21141 -0.00035 0.19259 0.00048 63 2PX 0.24170 -0.04715 0.00015 -0.06758 -0.00012 64 2PY -0.06095 -0.22862 -0.00012 -0.17648 -0.00012 65 2PZ 0.00004 0.00005 -0.12727 -0.00006 0.02546 66 3S -0.37549 -0.82979 0.00184 -1.07543 -0.00250 67 3PX 0.26157 0.69151 -0.00133 0.78088 0.00192 68 3PY -0.05619 -0.16082 0.00014 -0.16821 -0.00017 69 3PZ 0.00011 0.00011 -0.19176 0.00008 0.00695 70 4XX 0.38995 -0.12852 0.00036 -0.23661 -0.00047 71 4YY -0.42633 -0.04975 0.00002 -0.02886 -0.00026 72 4ZZ -0.03581 0.14076 -0.00056 0.30494 0.00086 73 4XY 0.01594 -0.59627 -0.00036 -0.38862 -0.00069 74 4XZ -0.00021 -0.00017 0.37111 -0.00006 -0.00890 75 4YZ -0.00012 -0.00011 0.12904 -0.00092 0.49809 76 6 H 1S -0.00864 -0.14261 0.00011 -0.01289 -0.00022 77 2S -0.12326 0.38034 -0.00033 -0.11980 -0.00030 78 7 H 1S 0.20135 0.13070 0.00037 -0.14090 -0.00012 79 2S 0.15418 -0.08460 -0.00035 0.41523 0.00106 80 8 H 1S -0.33966 -0.06684 -0.00030 0.06499 0.00013 81 2S 0.04009 -0.20313 0.00047 -0.24524 -0.00060 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.29090 2.37702 2.40075 2.55612 2.60052 1 1 O 1S -0.00364 0.00001 0.00002 -0.02628 -0.00004 2 2S 0.06275 0.00000 0.00020 -0.27300 -0.00077 3 2PX -0.01124 -0.00001 -0.00001 0.01804 -0.00006 4 2PY 0.01207 -0.00006 0.00001 -0.00730 -0.00007 5 2PZ 0.00002 0.08220 -0.09463 -0.00001 -0.00053 6 3S -0.17847 -0.00034 -0.00079 0.91634 0.00245 7 3PX -0.47192 0.00031 0.00026 -0.08054 -0.00032 8 3PY -0.16026 0.00006 -0.00029 0.36069 0.00091 9 3PZ -0.00005 -0.44061 0.42967 0.00011 0.04746 10 4XX -0.00333 0.00012 -0.00012 0.18499 0.00020 11 4YY 0.01624 0.00018 -0.00011 -0.04567 0.00014 12 4ZZ 0.00509 -0.00027 0.00033 -0.29414 -0.00046 13 4XY -0.12129 0.00008 0.00010 -0.07402 0.00004 14 4XZ -0.00041 0.39090 -0.10878 -0.00003 0.52292 15 4YZ -0.00017 -0.50187 0.57579 0.00016 0.24112 16 2 C 1S 0.06165 -0.00003 -0.00002 -0.00230 0.00003 17 2S 0.38085 -0.00007 -0.00003 -0.32257 -0.00013 18 2PX 0.06588 0.00003 0.00008 -0.21343 -0.00024 19 2PY 0.13318 0.00008 -0.00012 0.08955 -0.00001 20 2PZ -0.00002 0.08200 -0.06671 0.00003 -0.01383 21 3S -0.92795 0.00120 0.00014 1.07132 -0.00190 22 3PX -0.74968 0.00057 0.00023 0.48732 -0.00099 23 3PY -0.49385 0.00049 0.00004 0.65756 -0.00077 24 3PZ 0.00014 0.35751 -0.08968 0.00001 -0.03472 25 4XX -0.21479 0.00020 0.00007 -0.08238 -0.00017 26 4YY -0.28729 0.00020 0.00004 0.06783 -0.00003 27 4ZZ 0.61588 -0.00040 -0.00012 0.03425 0.00024 28 4XY -0.06015 -0.00011 -0.00002 0.03773 0.00015 29 4XZ -0.00006 0.69037 -0.28806 0.00002 0.25505 30 4YZ 0.00037 0.07107 0.01209 0.00007 -0.45985 31 3 C 1S 0.03714 0.00002 -0.00003 0.06405 -0.00001 32 2S 0.43973 0.00012 -0.00017 -0.23190 -0.00020 33 2PX 0.08453 0.00008 0.00001 -0.47919 -0.00003 34 2PY -0.29484 0.00015 0.00012 -0.14506 -0.00009 35 2PZ -0.00008 -0.04356 -0.04956 0.00002 0.01419 36 3S -0.55740 -0.00098 0.00066 -2.68277 0.00166 37 3PX -0.74382 -0.00041 0.00048 -1.35479 0.00075 38 3PY 0.41998 0.00045 -0.00024 0.49017 -0.00080 39 3PZ -0.00035 -0.32406 -0.14189 0.00001 0.03995 40 4XX -0.16297 -0.00008 0.00019 -0.62412 -0.00008 41 4YY -0.07239 -0.00014 0.00004 0.16303 0.00010 42 4ZZ 0.35115 0.00019 -0.00027 0.57836 0.00004 43 4XY 0.21365 -0.00015 -0.00003 -0.09061 0.00017 44 4XZ -0.00066 -0.51507 -0.38905 0.00009 -0.27683 45 4YZ 0.00012 0.14929 -0.10415 0.00011 -0.45587 46 4 N 1S -0.01510 0.00001 0.00002 -0.09889 0.00000 47 2S -0.46614 0.00024 0.00010 -0.78770 0.00025 48 2PX -0.12994 -0.00006 0.00005 -0.05370 0.00008 49 2PY 0.29096 -0.00009 0.00007 -0.29141 -0.00010 50 2PZ -0.00008 0.00355 -0.01635 0.00006 -0.03388 51 3S 0.42289 -0.00015 -0.00098 4.51562 -0.00072 52 3PX -0.12203 -0.00018 0.00021 -0.75219 0.00012 53 3PY -0.31142 0.00023 0.00035 -1.63220 0.00024 54 3PZ 0.00025 0.32322 0.47634 0.00034 -0.08974 55 4XX 0.01561 -0.00015 -0.00009 0.53775 0.00000 56 4YY 0.13329 -0.00017 -0.00018 0.47368 0.00006 57 4ZZ -0.29965 0.00036 0.00029 -0.92625 -0.00011 58 4XY -0.14341 0.00016 -0.00002 0.04768 0.00004 59 4XZ -0.00070 -0.21710 -0.20458 0.00012 -0.57291 60 4YZ -0.00011 -0.44275 -0.69551 -0.00047 0.35264 61 5 C 1S -0.08794 0.00001 0.00000 0.04241 0.00003 62 2S -0.53704 0.00011 0.00007 -0.57824 -0.00032 63 2PX 0.20744 -0.00007 -0.00004 0.34073 0.00020 64 2PY -0.17699 0.00017 0.00004 -0.39705 0.00044 65 2PZ 0.00008 -0.00966 -0.15640 0.00006 0.04069 66 3S 1.50820 -0.00001 0.00026 -2.07238 -0.00049 67 3PX -1.32004 0.00008 -0.00019 1.00817 0.00028 68 3PY 0.04169 0.00008 0.00007 -0.42261 0.00021 69 3PZ -0.00006 -0.00805 -0.40264 0.00011 0.03238 70 4XX 0.37716 -0.00005 -0.00021 -0.23115 -0.00009 71 4YY 0.20997 0.00000 -0.00004 -0.17230 -0.00005 72 4ZZ -0.79604 0.00010 0.00024 0.59682 0.00029 73 4XY -0.31900 0.00021 0.00000 0.33473 -0.00020 74 4XZ -0.00001 -0.02388 0.70394 0.00001 -0.03403 75 4YZ -0.00002 -0.42497 -0.05387 -0.00004 0.72923 76 6 H 1S 0.15949 -0.00001 -0.00003 0.05156 -0.00006 77 2S -0.36225 0.00019 0.00010 0.19010 -0.00029 78 7 H 1S 0.15123 -0.00005 -0.00009 0.13885 0.00015 79 2S -0.38809 -0.00014 0.00020 -0.29262 0.00022 80 8 H 1S -0.24343 0.00006 0.00013 0.19951 0.00007 81 2S 0.50533 -0.00006 0.00000 -0.22939 -0.00006 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.61388 2.70667 2.81331 2.90631 2.94305 1 1 O 1S -0.08829 0.00016 -0.00908 -0.01966 0.04648 2 2S -1.18967 -0.38934 0.08720 0.00438 -0.06833 3 2PX -0.00797 0.06523 0.03929 -0.03281 -0.01849 4 2PY 0.01101 -0.10381 0.07051 0.03607 -0.08022 5 2PZ 0.00001 -0.00001 0.00000 0.00000 -0.00003 6 3S 4.04011 0.98695 -0.05776 0.22176 -0.34732 7 3PX -0.47150 -0.44370 -1.10944 0.68054 -0.15357 8 3PY 1.53771 0.34541 -0.54036 0.09247 0.10670 9 3PZ 0.00034 -0.00002 0.00003 0.00004 0.00000 10 4XX 0.33851 0.17871 0.59677 0.05740 -0.39996 11 4YY 0.42969 -0.05269 -0.63472 -0.05904 0.50680 12 4ZZ -0.99531 -0.18194 0.00103 -0.10471 0.19568 13 4XY 0.05936 -0.04989 -0.63126 0.73740 -0.43337 14 4XZ -0.00029 -0.00006 -0.00011 -0.00002 -0.00018 15 4YZ 0.00028 -0.00006 -0.00005 -0.00005 -0.00001 16 2 C 1S 0.04828 0.08967 0.02446 -0.00393 -0.00273 17 2S -0.37117 -0.23635 -0.25000 0.07101 -0.06263 18 2PX -0.53852 -0.14900 -0.41866 0.25418 0.02304 19 2PY 0.26158 -0.49421 0.03900 -0.31516 -0.22611 20 2PZ 0.00005 0.00006 0.00007 -0.00002 -0.00002 21 3S -1.88615 -3.33102 -1.31751 0.04004 -0.25647 22 3PX -1.17042 -0.91925 -0.41173 0.37803 0.04270 23 3PY -0.45640 -1.71781 -0.00011 -0.18900 -0.28450 24 3PZ 0.00011 0.00017 0.00007 -0.00007 0.00000 25 4XX -0.58900 0.29722 -0.30629 0.48010 -0.04857 26 4YY 0.33202 -0.92719 -0.03074 -0.54335 -0.04812 27 4ZZ 0.46094 0.70419 0.21767 -0.03253 -0.00278 28 4XY 0.10653 -0.25782 0.20591 0.61457 -0.29089 29 4XZ -0.00001 0.00009 0.00010 -0.00012 -0.00007 30 4YZ 0.00010 0.00010 -0.00005 0.00000 0.00012 31 3 C 1S -0.00531 -0.08430 0.00345 0.00508 -0.01179 32 2S -0.10651 0.13849 -0.13173 -0.00242 -0.05220 33 2PX 0.09711 0.12848 -0.30552 -0.21163 -0.12731 34 2PY 0.07071 -0.53840 -0.15329 -0.29182 -0.06974 35 2PZ 0.00000 0.00002 0.00003 0.00004 -0.00002 36 3S 1.42128 3.69518 0.03598 -0.14623 0.00926 37 3PX 0.76408 0.96806 -0.06620 -0.37916 -0.28602 38 3PY -0.42894 -1.62970 -0.72898 -0.26248 -0.37798 39 3PZ 0.00003 0.00000 0.00000 0.00006 0.00005 40 4XX 0.22651 -0.21782 -0.40769 -0.39732 -0.41020 41 4YY -0.19190 0.91517 0.26128 0.45741 0.36474 42 4ZZ -0.02436 -0.65225 0.02607 0.02169 -0.06485 43 4XY 0.05841 -0.14361 -0.32167 0.64945 0.03580 44 4XZ 0.00016 -0.00001 0.00000 0.00003 0.00001 45 4YZ 0.00012 -0.00004 0.00000 -0.00003 -0.00003 46 4 N 1S 0.01867 0.00157 0.00396 0.01689 0.02791 47 2S 0.23902 0.36534 0.25551 -0.06214 -0.19899 48 2PX 0.01348 0.04854 -0.16565 -0.00693 -0.26152 49 2PY 0.09632 -0.19102 0.06867 0.05948 0.17308 50 2PZ 0.00000 0.00004 -0.00002 0.00001 -0.00006 51 3S -1.16735 -0.94130 -0.96482 -0.26300 -0.24428 52 3PX 0.14950 0.76493 -0.88205 -0.63810 -0.80831 53 3PY 0.41325 0.25062 0.93134 0.21100 0.18461 54 3PZ -0.00003 0.00004 -0.00004 -0.00006 -0.00007 55 4XX -0.07836 -0.22130 0.62761 0.06695 -0.16252 56 4YY -0.27783 0.21166 -0.81959 -0.09283 0.13917 57 4ZZ 0.21170 0.06211 0.11602 0.09594 0.15717 58 4XY 0.06722 -0.30689 0.54375 0.59553 0.85225 59 4XZ 0.00029 0.00011 -0.00010 0.00008 -0.00022 60 4YZ -0.00015 -0.00013 0.00010 -0.00004 0.00010 61 5 C 1S 0.03945 0.01533 -0.01518 0.01147 -0.01679 62 2S -0.43684 -0.18805 0.68566 -0.01748 0.22895 63 2PX 0.27273 0.13296 -0.55470 0.01398 -0.16336 64 2PY 0.73721 -0.08955 0.05151 0.55343 0.28224 65 2PZ 0.00003 0.00003 -0.00018 0.00000 -0.00007 66 3S -0.75401 -0.19588 1.77464 0.08119 0.87259 67 3PX 0.40112 -0.03858 -0.55570 -0.04331 0.16818 68 3PY 0.58812 -0.34926 0.12936 0.63532 0.28402 69 3PZ 0.00008 0.00003 -0.00027 -0.00001 -0.00004 70 4XX -0.10861 -0.00319 0.36877 0.13497 -0.75342 71 4YY -0.06462 -0.13471 0.12771 -0.11081 1.02792 72 4ZZ 0.37934 0.15444 -0.32812 0.03588 -0.21728 73 4XY -0.62904 0.37174 -0.06956 -0.33011 -0.15533 74 4XZ -0.00004 -0.00005 0.00025 0.00001 -0.00007 75 4YZ -0.00053 -0.00009 0.00003 -0.00037 -0.00005 76 6 H 1S 0.05721 0.23400 0.05247 -0.27073 0.10226 77 2S -0.27413 -0.50946 0.00503 0.17698 -0.11279 78 7 H 1S 0.04077 -0.18408 -0.02276 0.30544 0.03996 79 2S 0.14890 0.44434 0.16909 -0.16010 -0.02219 80 8 H 1S 0.06223 0.05929 -0.21913 -0.05760 0.24137 81 2S -0.04491 -0.00037 0.13625 0.08118 -0.31121 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.08882 3.94108 3.95180 4.12931 4.20363 1 1 O 1S -0.00607 -0.41880 -0.34882 -0.16280 -0.10214 2 2S 0.12663 -0.44800 -0.26277 -0.20052 -0.34818 3 2PX 0.07099 0.02834 0.08459 -0.04414 0.03302 4 2PY 0.03880 -0.19027 -0.15015 -0.09755 0.04223 5 2PZ 0.00000 -0.00004 -0.00003 -0.00002 0.00001 6 3S -0.28567 5.14914 4.11731 2.18213 1.82675 7 3PX 1.54718 -0.54684 -0.09273 -0.44582 -0.07279 8 3PY 0.39794 0.79375 0.78818 0.32836 0.80026 9 3PZ 0.00005 0.00021 0.00012 0.00009 0.00020 10 4XX -0.62850 -1.26663 -1.25228 -0.39537 -0.06444 11 4YY 0.50808 -1.31444 -1.05827 -0.62637 0.01392 12 4ZZ 0.01640 -1.52561 -1.18720 -0.56603 -0.50567 13 4XY 0.67532 -0.12537 0.03878 -0.20761 0.12695 14 4XZ 0.00028 0.00000 -0.00003 -0.00008 0.00002 15 4YZ 0.00014 0.00004 0.00004 0.00001 0.00015 16 2 C 1S -0.01771 -0.02163 0.09761 -0.27820 -0.19581 17 2S 0.25711 0.20829 -0.74438 1.70797 1.29156 18 2PX 0.39844 -0.04283 0.02008 -0.13402 -0.15311 19 2PY -0.25713 -0.13294 -0.00460 0.08720 0.06082 20 2PZ -0.00006 0.00002 -0.00003 0.00001 0.00002 21 3S 0.95417 -2.47191 -0.65829 0.00392 -0.06967 22 3PX 0.99573 -1.69539 -0.19312 -0.29037 -0.43686 23 3PY -0.31723 -0.80584 0.20305 0.10964 -0.29661 24 3PZ -0.00015 0.00015 0.00009 0.00009 0.00003 25 4XX 0.42005 -0.10883 0.48616 -1.14317 -0.90660 26 4YY -0.28127 -0.23642 0.43475 -1.00871 -0.79254 27 4ZZ -0.14738 -0.00804 0.44407 -1.01503 -0.71131 28 4XY -0.73876 -0.09328 -0.12584 -0.00591 -0.02018 29 4XZ -0.00010 0.00002 -0.00001 0.00003 0.00002 30 4YZ 0.00004 0.00002 0.00004 0.00001 0.00000 31 3 C 1S 0.02971 0.13445 0.04519 -0.27604 -0.13992 32 2S -0.07810 -1.05089 -0.27733 1.71890 0.91629 33 2PX -0.22622 -0.00486 0.05642 -0.06295 -0.11206 34 2PY -0.22961 -0.12362 0.05686 -0.08487 -0.13872 35 2PZ 0.00003 0.00000 -0.00002 0.00000 0.00001 36 3S -1.12179 2.41214 -1.23990 0.71241 0.61024 37 3PX -1.03368 1.72181 -0.59159 0.27204 0.10366 38 3PY -0.30555 -0.85932 -0.01632 -0.22854 -0.08883 39 3PZ 0.00014 -0.00001 0.00005 0.00002 0.00002 40 4XX -0.28154 0.53566 0.26435 -1.08932 -0.66091 41 4YY 0.23441 0.67626 0.13549 -0.97682 -0.46788 42 4ZZ 0.16291 0.50676 0.21959 -1.04326 -0.53121 43 4XY -0.70278 -0.03852 0.14189 0.02715 -0.02973 44 4XZ 0.00010 0.00001 0.00001 0.00001 0.00002 45 4YZ 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 46 4 N 1S -0.02860 0.35806 -0.38761 -0.07225 0.01966 47 2S -0.14798 -0.23812 0.51997 0.05108 -0.10029 48 2PX -0.16961 0.03171 0.08167 -0.12185 0.08713 49 2PY 0.10901 -0.15888 0.15214 0.10363 -0.24138 50 2PZ -0.00001 0.00002 -0.00003 -0.00003 0.00004 51 3S 0.84668 -4.61124 4.30362 0.95646 0.22147 52 3PX -1.12067 0.53283 -0.41736 -0.04255 -0.03092 53 3PY 0.14987 1.14271 -1.11271 -0.25527 -0.37492 54 3PZ -0.00012 -0.00022 0.00012 0.00005 0.00007 55 4XX 0.66151 0.89056 -1.31014 -0.16105 0.26953 56 4YY -0.62246 0.99202 -1.10812 -0.30918 0.33842 57 4ZZ -0.12827 1.22832 -1.23217 -0.20968 -0.00575 58 4XY 0.16293 -0.10375 0.08175 0.13688 -0.11553 59 4XZ -0.00005 -0.00003 -0.00004 -0.00005 0.00002 60 4YZ 0.00014 0.00004 -0.00003 0.00001 -0.00009 61 5 C 1S 0.01877 0.01899 -0.07554 0.24663 -0.39217 62 2S -0.18022 -0.27194 0.46188 -1.45033 2.49251 63 2PX 0.08012 0.05181 -0.03330 -0.11463 0.26598 64 2PY 0.49478 -0.07020 0.13213 0.01766 0.03449 65 2PZ 0.00005 0.00000 -0.00002 -0.00004 0.00009 66 3S -0.38997 0.51622 -2.19005 -1.61114 0.20514 67 3PX 0.15306 -0.35728 1.23568 0.81711 0.75611 68 3PY 0.90506 0.86002 -0.10897 -0.10176 0.09828 69 3PZ 0.00007 0.00001 0.00030 0.00010 0.00007 70 4XX 0.24717 0.05870 -0.38509 0.92389 -1.73463 71 4YY -0.25594 0.16369 0.02935 1.15204 -1.85756 72 4ZZ 0.12397 0.11422 -0.20715 0.93784 -1.39062 73 4XY -0.65802 0.14925 -0.02315 0.00324 0.00606 74 4XZ -0.00003 -0.00001 -0.00005 0.00001 -0.00008 75 4YZ -0.00005 0.00010 -0.00002 0.00002 0.00001 76 6 H 1S 0.24681 0.01360 0.03426 0.18644 0.09951 77 2S -0.01037 -0.53061 0.10888 -0.20143 -0.33881 78 7 H 1S -0.23958 -0.01919 0.05648 0.18904 0.06957 79 2S 0.00997 0.60096 -0.05117 -0.07790 -0.08677 80 8 H 1S -0.11642 0.05118 0.12730 -0.12169 0.19063 81 2S 0.09957 0.13512 -0.34859 -0.06295 -0.58155 81 (A)--V EIGENVALUES -- 4.34598 1 1 O 1S -0.08493 2 2S -0.04514 3 2PX 0.05575 4 2PY -0.06593 5 2PZ -0.00002 6 3S 1.09100 7 3PX 0.24096 8 3PY 0.12032 9 3PZ 0.00004 10 4XX -0.49786 11 4YY -0.28582 12 4ZZ -0.23696 13 4XY 0.14445 14 4XZ 0.00008 15 4YZ 0.00000 16 2 C 1S 0.31778 17 2S -1.84824 18 2PX 0.16278 19 2PY 0.23990 20 2PZ -0.00003 21 3S -2.25528 22 3PX -0.27955 23 3PY -0.64718 24 3PZ 0.00003 25 4XX 1.37171 26 4YY 1.57612 27 4ZZ 1.14818 28 4XY -0.03647 29 4XZ -0.00003 30 4YZ -0.00001 31 3 C 1S -0.33232 32 2S 1.96846 33 2PX -0.12711 34 2PY 0.25329 35 2PZ 0.00000 36 3S 2.55950 37 3PX 0.33621 38 3PY -0.60395 39 3PZ 0.00002 40 4XX -1.44260 41 4YY -1.62790 42 4ZZ -1.21971 43 4XY -0.07068 44 4XZ 0.00002 45 4YZ 0.00003 46 4 N 1S 0.13656 47 2S -0.16251 48 2PX -0.09791 49 2PY -0.12498 50 2PZ 0.00002 51 3S -1.90348 52 3PX -0.06645 53 3PY 0.42562 54 3PZ -0.00010 55 4XX 0.67309 56 4YY 0.44693 57 4ZZ 0.38275 58 4XY 0.07902 59 4XZ -0.00003 60 4YZ 0.00001 61 5 C 1S -0.02377 62 2S 0.09801 63 2PX 0.04218 64 2PY -0.01544 65 2PZ 0.00001 66 3S 0.48189 67 3PX -0.24059 68 3PY 0.48788 69 3PZ -0.00002 70 4XX -0.08351 71 4YY -0.14758 72 4ZZ -0.07742 73 4XY 0.03116 74 4XZ 0.00000 75 4YZ 0.00003 76 6 H 1S -0.16718 77 2S 0.16710 78 7 H 1S 0.14072 79 2S -0.19461 80 8 H 1S 0.02022 81 2S 0.06141 DENSITY MATRIX. 1 2 3 4 5 1 1 O 1S 2.07534 2 2S -0.18163 0.52103 3 2PX -0.01341 0.02560 0.57965 4 2PY 0.03843 -0.07405 -0.04699 0.71655 5 2PZ 0.00001 -0.00002 0.00000 -0.00004 0.73065 6 3S -0.23288 0.57790 0.07205 -0.19767 -0.00007 7 3PX -0.00947 0.01866 0.29123 -0.05283 0.00000 8 3PY 0.02723 -0.05377 -0.05290 0.43580 -0.00004 9 3PZ 0.00001 -0.00002 0.00000 -0.00004 0.49222 10 4XX -0.01769 0.00263 -0.01279 -0.00657 0.00000 11 4YY -0.01288 -0.00811 0.00083 0.04006 0.00000 12 4ZZ -0.01302 -0.00740 0.00253 -0.00746 0.00001 13 4XY -0.00189 0.00435 0.02581 -0.00911 0.00000 14 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00925 15 4YZ 0.00000 0.00000 0.00000 0.00001 0.03409 16 2 C 1S 0.00683 -0.01010 0.06638 -0.02528 -0.00001 17 2S -0.00728 0.00962 -0.14073 0.05658 0.00002 18 2PX -0.03735 0.08841 -0.31956 0.11375 0.00005 19 2PY 0.00934 -0.03265 0.13797 -0.03832 -0.00002 20 2PZ 0.00001 -0.00001 0.00004 -0.00003 0.13317 21 3S 0.02133 -0.06135 -0.04243 0.04888 0.00003 22 3PX 0.00598 -0.01862 -0.06267 -0.01685 0.00003 23 3PY 0.00637 -0.01340 0.04261 0.04068 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00001 0.06862 25 4XX -0.00667 0.01613 -0.02104 0.02504 0.00001 26 4YY 0.00242 -0.00564 0.01124 -0.01771 0.00000 27 4ZZ 0.00239 -0.00497 0.01311 -0.00448 -0.00001 28 4XY 0.00700 -0.01636 0.02065 0.01406 -0.00001 29 4XZ 0.00000 0.00000 0.00001 -0.00001 0.02697 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01394 31 3 C 1S -0.00254 0.01024 -0.00838 0.02696 0.00000 32 2S 0.00622 -0.02029 0.01917 -0.06490 -0.00001 33 2PX 0.01254 -0.02836 -0.00832 -0.04507 -0.00002 34 2PY -0.00284 0.02036 -0.05738 0.05281 -0.00001 35 2PZ 0.00000 0.00001 0.00000 0.00002 -0.12414 36 3S -0.01242 0.02471 -0.00059 -0.11395 -0.00002 37 3PX 0.00238 -0.00049 -0.03124 0.03179 -0.00003 38 3PY 0.00390 -0.00520 -0.01106 0.05703 0.00001 39 3PZ 0.00000 0.00001 0.00000 0.00002 -0.11019 40 4XX 0.00048 -0.00120 0.00027 -0.00183 0.00000 41 4YY -0.00135 0.00223 -0.00440 0.00588 0.00000 42 4ZZ -0.00036 0.00096 0.00011 0.00049 0.00000 43 4XY -0.00007 0.00061 0.01027 -0.00399 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00316 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00605 46 4 N 1S 0.00056 -0.00067 -0.00963 0.01078 0.00000 47 2S -0.00181 0.00326 0.01636 -0.02794 0.00001 48 2PX -0.01135 0.02083 -0.01858 0.01774 0.00002 49 2PY -0.01594 0.04762 0.00872 0.13840 0.00000 50 2PZ 0.00000 0.00001 0.00000 0.00001 -0.13796 51 3S -0.01617 0.03324 0.10132 -0.05911 0.00005 52 3PX -0.01080 0.02207 -0.00193 0.01444 0.00002 53 3PY -0.00712 0.02262 -0.00997 0.11201 -0.00001 54 3PZ 0.00000 0.00001 0.00001 0.00001 -0.11527 55 4XX 0.00053 -0.00091 -0.00513 -0.00444 0.00000 56 4YY 0.00015 -0.00152 0.00104 0.00107 0.00000 57 4ZZ -0.00069 0.00208 -0.00124 0.00226 0.00000 58 4XY 0.00126 -0.00284 0.00230 -0.00382 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00724 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00225 61 5 C 1S 0.00669 -0.01120 -0.04031 -0.06293 -0.00002 62 2S -0.00534 0.00838 0.08033 0.13484 0.00004 63 2PX 0.02478 -0.05373 -0.09900 -0.16764 -0.00005 64 2PY 0.03111 -0.07888 -0.17864 -0.25331 -0.00006 65 2PZ 0.00001 -0.00002 -0.00002 -0.00005 0.16699 66 3S 0.02147 -0.05726 0.02454 0.08594 0.00002 67 3PX -0.00610 0.01584 -0.01347 -0.03996 -0.00001 68 3PY 0.00121 0.00302 -0.06458 0.01246 -0.00003 69 3PZ 0.00000 0.00000 0.00000 -0.00002 0.09129 70 4XX 0.00303 -0.00682 -0.02142 0.00952 0.00000 71 4YY -0.00722 0.01696 0.02356 0.00025 0.00001 72 4ZZ 0.00263 -0.00555 -0.00830 -0.01056 -0.00001 73 4XY -0.00753 0.01767 0.00747 0.03276 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00001 -0.01277 75 4YZ 0.00000 0.00001 0.00001 0.00001 -0.03075 76 6 H 1S 0.01478 -0.03278 0.04303 0.02167 -0.00001 77 2S 0.01672 -0.03642 0.06698 0.02224 -0.00001 78 7 H 1S -0.00360 0.01061 -0.03345 0.02505 0.00001 79 2S -0.00177 0.00759 -0.05481 0.05118 0.00000 80 8 H 1S 0.01621 -0.03592 -0.05220 -0.01966 -0.00002 81 2S 0.01635 -0.03593 -0.07546 -0.03300 -0.00002 6 7 8 9 10 6 3S 0.69622 7 3PX 0.05045 0.14848 8 3PY -0.12665 -0.04361 0.26753 9 3PZ -0.00004 0.00000 -0.00003 0.33395 10 4XX 0.00050 -0.00622 -0.00338 0.00000 0.00125 11 4YY -0.01604 -0.00145 0.02385 0.00000 -0.00054 12 4ZZ -0.00661 0.00153 -0.00440 0.00001 0.00019 13 4XY 0.00568 0.01302 -0.00665 0.00000 -0.00030 14 4XZ 0.00000 0.00000 0.00000 -0.00584 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02240 0.00000 16 2 C 1S -0.00414 0.03422 -0.02218 -0.00001 -0.00606 17 2S -0.01237 -0.06786 0.04377 0.00001 0.01046 18 2PX 0.06981 -0.16628 0.07592 0.00003 0.00142 19 2PY 0.03831 0.07114 -0.02878 -0.00001 -0.00937 20 2PZ -0.00004 0.00001 -0.00003 0.07380 0.00000 21 3S -0.07483 -0.01698 0.03945 0.00002 0.00858 22 3PX -0.02641 -0.03282 -0.01059 0.00002 -0.00035 23 3PY 0.00386 0.02143 0.02467 0.00000 -0.00295 24 3PZ -0.00001 0.00000 -0.00002 0.03733 0.00000 25 4XX 0.01079 -0.01150 0.01564 0.00000 0.00026 26 4YY -0.00323 0.00621 -0.01118 0.00000 0.00001 27 4ZZ -0.00310 0.00652 -0.00320 0.00000 -0.00058 28 4XY -0.02285 0.00980 0.00749 0.00000 -0.00017 29 4XZ 0.00000 0.00000 0.00000 0.01794 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01045 0.00000 31 3 C 1S -0.00117 -0.00330 0.01561 0.00000 0.00060 32 2S -0.01166 0.00814 -0.04271 0.00000 0.00022 33 2PX -0.08770 -0.00074 -0.03899 -0.00002 0.00329 34 2PY -0.02512 -0.03594 0.03382 -0.00001 0.00192 35 2PZ 0.00001 0.00000 0.00001 -0.10804 0.00000 36 3S 0.04278 -0.00188 -0.07257 -0.00001 0.00116 37 3PX -0.02779 -0.01655 0.01706 -0.00002 0.00226 38 3PY -0.02175 -0.00808 0.03673 0.00000 0.00134 39 3PZ 0.00001 0.00000 0.00001 -0.08965 0.00000 40 4XX -0.00384 0.00016 -0.00152 0.00000 -0.00026 41 4YY 0.00441 -0.00218 0.00433 0.00000 0.00019 42 4ZZ 0.00125 0.00013 0.00044 0.00000 -0.00001 43 4XY 0.00159 0.00619 -0.00229 0.00000 0.00042 44 4XZ 0.00000 0.00000 0.00000 -0.00323 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00356 0.00000 46 4 N 1S -0.01863 -0.01163 0.00176 -0.00001 0.00075 47 2S 0.04195 0.02200 -0.00617 0.00001 -0.00149 48 2PX 0.10030 -0.00445 0.02645 0.00002 -0.00510 49 2PY 0.08789 0.00918 0.10149 0.00000 0.00605 50 2PZ 0.00002 0.00001 0.00001 -0.11741 0.00000 51 3S 0.11157 0.07258 -0.02135 0.00005 -0.00145 52 3PX 0.06281 0.00217 0.01641 0.00002 -0.00181 53 3PY 0.05150 -0.00203 0.08092 -0.00001 0.00253 54 3PZ 0.00002 0.00001 0.00001 -0.09249 0.00000 55 4XX -0.00301 -0.00288 -0.00272 0.00000 0.00059 56 4YY -0.00557 -0.00043 -0.00091 0.00000 -0.00067 57 4ZZ 0.00247 -0.00080 0.00159 0.00000 0.00020 58 4XY -0.00614 0.00107 -0.00348 0.00000 0.00008 59 4XZ 0.00000 0.00000 0.00000 0.00579 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00323 0.00000 61 5 C 1S 0.00724 -0.01436 -0.03842 -0.00001 0.00059 62 2S -0.04607 0.02648 0.07403 0.00002 -0.00143 63 2PX -0.07005 -0.05008 -0.09417 -0.00003 0.01514 64 2PY -0.02343 -0.07577 -0.14066 -0.00003 -0.00067 65 2PZ -0.00001 0.00000 -0.00003 0.10145 0.00000 66 3S -0.10409 0.00019 0.04987 0.00001 0.00128 67 3PX 0.01390 -0.00635 -0.02272 -0.00001 0.00393 68 3PY 0.01801 -0.03134 0.01335 -0.00002 -0.00072 69 3PZ 0.00001 0.00001 -0.00001 0.05690 0.00000 70 4XX -0.01730 -0.01208 0.00546 0.00000 0.00092 71 4YY 0.02640 0.01298 0.00023 0.00001 -0.00081 72 4ZZ -0.00390 -0.00356 -0.00585 -0.00001 0.00028 73 4XY 0.01640 0.00256 0.01949 0.00001 -0.00032 74 4XZ 0.00000 0.00000 0.00000 -0.00760 0.00000 75 4YZ 0.00001 0.00000 0.00001 -0.02174 0.00000 76 6 H 1S -0.07275 0.02274 0.01416 -0.00001 0.00649 77 2S -0.07391 0.03267 0.01039 -0.00001 0.00260 78 7 H 1S 0.01772 -0.02298 0.01932 0.00001 -0.00127 79 2S 0.00359 -0.03361 0.03464 0.00000 -0.00146 80 8 H 1S -0.08483 -0.03407 -0.01226 -0.00001 0.00885 81 2S -0.07389 -0.04257 -0.02010 -0.00002 0.00719 11 12 13 14 15 11 4YY 0.00276 12 4ZZ -0.00034 0.00048 13 4XY -0.00030 0.00028 0.00176 14 4XZ 0.00000 0.00000 0.00000 0.00085 15 4YZ 0.00000 0.00000 0.00000 -0.00031 0.00179 16 2 C 1S -0.00008 0.00347 0.00606 0.00000 0.00000 17 2S 0.00010 -0.00470 -0.01153 0.00000 0.00000 18 2PX 0.00523 -0.00408 -0.01710 -0.00001 0.00000 19 2PY -0.00082 -0.00271 -0.00596 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.01752 0.00583 21 3S -0.00109 -0.00133 -0.00629 0.00000 0.00000 22 3PX 0.00010 0.00042 -0.00245 0.00000 0.00000 23 3PY 0.00159 -0.00069 -0.00214 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.01211 0.00224 25 4XX 0.00124 -0.00049 -0.00067 0.00000 0.00000 26 4YY -0.00081 0.00020 0.00049 0.00000 0.00000 27 4ZZ -0.00012 0.00034 0.00077 0.00000 0.00000 28 4XY 0.00115 0.00005 0.00074 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00037 0.00132 30 4YZ 0.00000 0.00000 0.00000 -0.00027 -0.00049 31 3 C 1S 0.00140 0.00133 0.00142 0.00000 0.00000 32 2S -0.00236 -0.00131 -0.00297 0.00000 0.00000 33 2PX 0.00104 0.00070 -0.00064 0.00000 0.00000 34 2PY 0.00228 0.00403 0.00851 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.01019 -0.00244 36 3S -0.00611 -0.00051 -0.00167 0.00000 0.00000 37 3PX 0.00161 -0.00017 -0.00198 0.00000 0.00000 38 3PY 0.00167 0.00115 0.00140 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00662 -0.00320 40 4XX 0.00038 0.00008 0.00061 0.00000 0.00000 41 4YY -0.00004 -0.00021 -0.00065 0.00000 0.00000 42 4ZZ -0.00007 0.00011 0.00020 0.00000 0.00000 43 4XY -0.00061 0.00026 0.00037 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00035 0.00027 45 4YZ 0.00000 0.00000 0.00000 0.00080 -0.00020 46 4 N 1S 0.00019 -0.00022 -0.00121 0.00000 0.00000 47 2S -0.00113 0.00026 0.00257 0.00000 0.00000 48 2PX -0.00025 -0.00211 -0.00101 0.00000 0.00000 49 2PY -0.00572 0.00258 -0.00454 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00825 0.00268 51 3S -0.00620 0.00139 0.00465 0.00000 0.00000 52 3PX -0.00110 -0.00080 -0.00124 0.00000 0.00000 53 3PY -0.00161 0.00092 -0.00373 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00605 0.00035 55 4XX -0.00047 0.00017 -0.00015 0.00000 0.00000 56 4YY 0.00104 -0.00039 0.00018 0.00000 0.00000 57 4ZZ -0.00023 0.00010 -0.00010 0.00000 0.00000 58 4XY -0.00004 0.00001 -0.00028 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00046 0.00025 60 4YZ 0.00000 0.00000 0.00000 -0.00053 -0.00055 61 5 C 1S -0.00736 0.00300 -0.00508 0.00000 0.00000 62 2S 0.01425 -0.00370 0.00936 0.00000 0.00001 63 2PX -0.01468 0.00459 -0.00080 0.00000 -0.00001 64 2PY -0.01025 0.00101 -0.00470 0.00000 0.00000 65 2PZ -0.00001 0.00001 0.00000 0.00991 0.01476 66 3S 0.00825 -0.00075 0.00589 0.00000 0.00000 67 3PX -0.00316 0.00027 0.00070 0.00000 0.00000 68 3PY 0.00008 -0.00064 -0.00313 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00758 0.00833 70 4XX 0.00074 -0.00019 -0.00097 0.00000 0.00000 71 4YY -0.00032 -0.00010 0.00085 0.00000 0.00000 72 4ZZ -0.00091 0.00032 -0.00053 0.00000 0.00000 73 4XY 0.00129 -0.00047 -0.00019 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00014 -0.00089 75 4YZ 0.00000 0.00000 0.00000 0.00061 -0.00107 76 6 H 1S 0.00066 0.00068 0.00550 0.00000 0.00000 77 2S 0.00222 0.00123 0.00670 0.00000 0.00000 78 7 H 1S 0.00099 0.00015 0.00158 0.00000 0.00000 79 2S 0.00314 -0.00026 0.00076 0.00000 0.00000 80 8 H 1S -0.00101 0.00084 0.00171 0.00000 0.00000 81 2S -0.00232 0.00110 -0.00138 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05198 17 2S -0.06666 0.33908 18 2PX 0.02075 -0.03380 0.33879 19 2PY -0.01078 0.02317 0.04787 0.44026 20 2PZ 0.00000 0.00001 0.00002 -0.00001 0.39400 21 3S -0.14701 0.25583 -0.09204 0.01908 0.00002 22 3PX 0.02372 -0.04991 0.07455 0.00841 0.00002 23 3PY -0.00563 0.00429 0.01650 0.11540 -0.00001 24 3PZ -0.00001 0.00002 0.00003 0.00000 0.26665 25 4XX -0.01751 -0.00116 0.01734 -0.01975 0.00000 26 4YY -0.01937 0.00136 -0.01158 0.00712 0.00000 27 4ZZ -0.01102 -0.01749 -0.00340 0.00203 0.00000 28 4XY -0.00405 0.00822 -0.02125 -0.00359 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00622 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.01007 31 3 C 1S 0.02018 -0.04062 0.00043 -0.08225 0.00000 32 2S -0.04004 0.07387 -0.00038 0.16350 0.00000 33 2PX 0.00635 -0.01483 0.04121 -0.03558 0.00002 34 2PY 0.08777 -0.18104 0.01203 -0.31483 0.00002 35 2PZ -0.00001 0.00002 0.00003 0.00002 0.29639 36 3S -0.00715 0.03124 0.02020 0.12718 0.00002 37 3PX -0.00682 0.01409 0.03088 -0.02546 0.00001 38 3PY 0.00982 -0.02812 0.00007 -0.07622 0.00001 39 3PZ 0.00000 0.00001 0.00002 0.00000 0.19298 40 4XX 0.00437 -0.01044 -0.00134 -0.01505 0.00000 41 4YY -0.00581 0.01128 0.00220 0.00945 0.00000 42 4ZZ 0.00209 -0.00427 -0.00065 -0.00666 0.00000 43 4XY -0.00152 0.00378 -0.00881 -0.00146 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00283 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01724 46 4 N 1S -0.00188 0.00457 0.01017 0.00313 0.00000 47 2S 0.00771 -0.01514 -0.02110 -0.01859 0.00001 48 2PX -0.01001 0.02540 -0.01927 0.05985 0.00000 49 2PY -0.02260 0.05903 0.01730 0.05225 -0.00002 50 2PZ 0.00001 -0.00001 -0.00002 0.00000 -0.06773 51 3S -0.00911 0.00315 -0.07861 0.02692 -0.00003 52 3PX -0.00915 0.02069 -0.00522 0.04336 0.00000 53 3PY -0.01156 0.03909 0.02092 0.03714 0.00000 54 3PZ 0.00000 -0.00001 -0.00002 0.00000 -0.05954 55 4XX 0.00020 0.00081 0.00382 -0.00005 0.00000 56 4YY 0.00116 -0.00270 0.00006 -0.00118 0.00000 57 4ZZ 0.00046 0.00030 0.00071 -0.00139 0.00000 58 4XY -0.00110 0.00234 0.00170 0.00654 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01278 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00420 61 5 C 1S -0.00454 0.01040 0.01091 0.01032 0.00001 62 2S 0.01164 -0.02851 -0.02684 -0.03539 -0.00002 63 2PX -0.01636 0.04241 0.04076 0.01990 0.00001 64 2PY -0.00049 0.00023 0.03370 -0.01420 -0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00001 -0.16875 66 3S 0.01654 -0.01853 -0.02542 -0.04472 -0.00001 67 3PX -0.01615 0.01941 0.00852 0.01006 -0.00002 68 3PY 0.00111 0.00357 0.03961 0.00314 0.00000 69 3PZ 0.00000 -0.00001 -0.00001 0.00001 -0.14020 70 4XX -0.00275 0.00647 0.01701 -0.00198 0.00000 71 4YY 0.00196 -0.00381 -0.01164 0.00663 0.00000 72 4ZZ -0.00072 0.00124 0.00141 -0.00129 0.00000 73 4XY -0.00109 0.00257 0.00441 0.00239 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00535 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00645 76 6 H 1S -0.06871 0.13488 -0.18285 -0.18835 0.00001 77 2S -0.01806 0.03950 -0.13871 -0.15831 0.00000 78 7 H 1S 0.01708 -0.03870 0.00375 -0.04722 0.00000 79 2S 0.01933 -0.04212 0.01839 -0.07849 0.00000 80 8 H 1S -0.00655 0.01749 0.03778 -0.01127 0.00001 81 2S -0.00340 0.01534 0.05412 -0.00596 0.00003 21 22 23 24 25 21 3S 0.24565 22 3PX -0.05464 0.03031 23 3PY 0.01721 -0.00250 0.04008 24 3PZ 0.00001 0.00001 -0.00001 0.18362 25 4XX -0.00496 0.00160 -0.00375 0.00000 0.00294 26 4YY 0.00290 -0.00096 0.00011 0.00000 -0.00131 27 4ZZ -0.01029 0.00145 0.00095 0.00000 -0.00035 28 4XY 0.01144 -0.00460 -0.00022 0.00000 -0.00078 29 4XZ 0.00000 0.00000 0.00000 0.00321 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00673 0.00000 31 3 C 1S -0.00100 -0.00394 -0.00613 0.00000 0.00465 32 2S 0.01929 0.01214 0.02039 0.00000 -0.01052 33 2PX 0.00227 0.03898 -0.01000 0.00001 -0.00031 34 2PY -0.15807 0.02661 -0.08346 0.00001 0.01596 35 2PZ 0.00002 0.00001 0.00000 0.19457 0.00000 36 3S -0.02210 0.01706 0.00790 0.00002 -0.00837 37 3PX 0.01759 0.00860 -0.00141 0.00001 0.00269 38 3PY -0.01132 0.00033 -0.01182 0.00000 0.00440 39 3PZ 0.00001 0.00001 0.00000 0.12847 0.00000 40 4XX -0.01043 0.00246 -0.00523 0.00000 0.00060 41 4YY 0.00958 -0.00241 0.00352 0.00000 -0.00009 42 4ZZ -0.00150 -0.00067 -0.00089 0.00000 0.00035 43 4XY 0.01123 -0.00294 0.00231 0.00000 -0.00055 44 4XZ 0.00000 0.00000 0.00000 -0.00331 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01188 0.00000 46 4 N 1S -0.01875 0.00292 -0.00714 0.00000 0.00033 47 2S 0.03291 -0.00551 0.01124 0.00000 -0.00031 48 2PX 0.02916 -0.04032 0.02365 0.00000 0.00043 49 2PY 0.15113 -0.04276 0.07475 -0.00002 0.00115 50 2PZ -0.00001 -0.00001 0.00000 -0.07435 0.00000 51 3S 0.09430 -0.03223 0.04118 -0.00003 -0.00513 52 3PX 0.02837 -0.02122 0.02047 0.00000 -0.00019 53 3PY 0.09393 -0.02790 0.04920 0.00000 0.00197 54 3PZ 0.00000 -0.00001 0.00000 -0.05746 0.00000 55 4XX 0.00014 0.00199 -0.00060 0.00000 -0.00018 56 4YY -0.01075 0.00210 -0.00421 0.00000 0.00026 57 4ZZ 0.00142 -0.00099 0.00060 0.00000 0.00016 58 4XY 0.00045 0.00242 0.00084 0.00000 -0.00052 59 4XZ 0.00000 0.00000 0.00000 -0.00864 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00511 0.00000 61 5 C 1S 0.01906 0.00364 0.01188 0.00001 -0.00153 62 2S -0.04184 -0.00139 -0.02410 -0.00002 0.00417 63 2PX 0.07626 0.01999 0.00071 0.00001 -0.00917 64 2PY -0.03436 0.02582 -0.03384 0.00000 -0.00433 65 2PZ 0.00001 0.00000 0.00001 -0.14520 0.00000 66 3S -0.01909 -0.00011 -0.02259 -0.00002 0.00123 67 3PX 0.02419 0.00222 0.00066 -0.00001 -0.00177 68 3PY -0.00503 0.00222 0.00259 0.00000 0.00268 69 3PZ 0.00000 -0.00001 0.00001 -0.11309 0.00000 70 4XX 0.00121 0.00577 -0.00190 0.00000 0.00065 71 4YY 0.00128 -0.00588 0.00444 0.00000 -0.00023 72 4ZZ 0.00172 0.00091 -0.00026 0.00000 -0.00032 73 4XY 0.00216 -0.00378 0.00430 0.00000 0.00141 74 4XZ 0.00000 0.00000 0.00000 -0.00221 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00476 0.00000 76 6 H 1S 0.13194 -0.05475 -0.05054 0.00000 0.00076 77 2S 0.04784 -0.03071 -0.04369 -0.00001 0.00105 78 7 H 1S -0.07095 0.00357 -0.02523 0.00000 0.00371 79 2S -0.06958 0.00508 -0.02952 0.00000 0.00672 80 8 H 1S 0.02247 0.02023 -0.01294 0.00001 -0.00200 81 2S 0.01456 0.02430 -0.00894 0.00002 -0.00134 26 27 28 29 30 26 4YY 0.00121 27 4ZZ 0.00027 0.00116 28 4XY 0.00058 -0.00009 0.00293 29 4XZ 0.00000 0.00000 0.00000 0.00102 30 4YZ 0.00000 0.00000 0.00000 -0.00042 0.00085 31 3 C 1S -0.00585 0.00193 -0.00016 0.00000 0.00000 32 2S 0.01081 -0.00397 0.00020 0.00000 0.00000 33 2PX 0.00264 -0.00028 0.01217 0.00000 0.00000 34 2PY -0.00503 0.00570 -0.00496 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00232 0.01653 36 3S 0.00832 -0.00222 -0.00571 0.00000 0.00000 37 3PX -0.00160 -0.00113 0.00323 0.00000 0.00000 38 3PY -0.00204 0.00104 0.00012 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00265 0.01129 40 4XX 0.00012 0.00029 0.00037 0.00000 0.00000 41 4YY -0.00018 -0.00046 -0.00034 0.00000 0.00000 42 4ZZ -0.00047 0.00027 -0.00014 0.00000 0.00000 43 4XY 0.00014 0.00008 0.00093 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00035 45 4YZ 0.00000 0.00000 0.00000 -0.00026 -0.00038 46 4 N 1S -0.00088 -0.00034 -0.00043 0.00000 0.00000 47 2S 0.00134 0.00082 0.00065 0.00000 0.00000 48 2PX -0.00576 0.00028 -0.01172 0.00000 0.00000 49 2PY -0.00722 0.00025 -0.00645 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00244 0.00927 51 3S 0.00263 0.00194 0.00176 0.00000 0.00000 52 3PX -0.00265 -0.00010 -0.00551 0.00000 0.00000 53 3PY -0.00581 -0.00011 -0.00486 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00263 0.00596 55 4XX 0.00025 -0.00008 -0.00031 0.00000 0.00000 56 4YY 0.00018 -0.00010 0.00061 0.00000 0.00000 57 4ZZ -0.00032 0.00004 -0.00034 0.00000 0.00000 58 4XY 0.00058 -0.00016 0.00084 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00019 -0.00071 60 4YZ 0.00000 0.00000 0.00000 -0.00010 -0.00049 61 5 C 1S 0.00073 -0.00050 -0.00261 0.00000 0.00000 62 2S -0.00154 0.00097 0.00619 0.00000 0.00000 63 2PX 0.00281 -0.00006 -0.00842 0.00000 0.00000 64 2PY 0.00359 -0.00124 -0.01168 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00756 -0.00394 66 3S -0.00150 0.00133 0.00307 0.00000 0.00000 67 3PX 0.00105 -0.00061 -0.00192 0.00000 0.00000 68 3PY -0.00254 -0.00071 -0.00555 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00403 -0.00360 70 4XX -0.00018 -0.00060 0.00013 0.00000 0.00000 71 4YY -0.00006 0.00040 -0.00004 0.00000 0.00000 72 4ZZ 0.00016 -0.00003 -0.00037 0.00000 0.00000 73 4XY -0.00110 -0.00018 0.00002 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00057 -0.00013 75 4YZ 0.00000 0.00000 0.00000 -0.00103 0.00088 76 6 H 1S 0.00297 -0.00577 0.01654 0.00000 0.00000 77 2S 0.00216 -0.00148 0.01346 0.00000 0.00000 78 7 H 1S 0.00057 0.00043 -0.00796 0.00000 0.00000 79 2S -0.00219 0.00038 -0.00639 0.00000 0.00000 80 8 H 1S 0.00063 -0.00046 -0.00132 0.00000 0.00000 81 2S 0.00052 -0.00084 -0.00192 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05181 32 2S -0.06468 0.33339 33 2PX 0.00821 -0.00546 0.39687 34 2PY 0.00226 -0.00308 -0.02659 0.42167 35 2PZ 0.00000 0.00000 0.00001 0.00001 0.36470 36 3S -0.15103 0.25377 -0.05225 0.01472 0.00002 37 3PX 0.01476 -0.03186 0.10651 -0.01386 0.00002 38 3PY 0.00425 0.00073 -0.00548 0.10484 0.00001 39 3PZ 0.00000 0.00000 0.00001 0.00002 0.24255 40 4XX -0.01924 0.00129 0.01126 0.01861 0.00000 41 4YY -0.01880 -0.00036 -0.01091 -0.01204 0.00000 42 4ZZ -0.01109 -0.01735 -0.00228 -0.00085 0.00000 43 4XY 0.00373 -0.00780 0.01596 -0.00651 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00626 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01175 46 4 N 1S 0.01000 -0.01484 -0.04851 -0.01683 0.00001 47 2S -0.01692 0.02439 0.10442 0.04439 -0.00001 48 2PX 0.07483 -0.16285 -0.31727 -0.12474 0.00002 49 2PY 0.02213 -0.05097 -0.09338 -0.01792 0.00003 50 2PZ 0.00000 0.00000 0.00001 0.00002 0.15505 51 3S -0.01117 0.00967 0.10549 -0.00477 -0.00007 52 3PX 0.02722 -0.06124 -0.13505 -0.06296 0.00000 53 3PY 0.02429 -0.05228 -0.08217 -0.02436 0.00004 54 3PZ 0.00000 0.00000 0.00001 0.00001 0.09190 55 4XX -0.00629 0.01123 0.00319 0.00690 0.00000 56 4YY 0.00004 -0.00065 0.00120 -0.00335 0.00000 57 4ZZ 0.00326 -0.00577 -0.00741 -0.00012 0.00000 58 4XY -0.00606 0.01249 0.02087 -0.00384 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01537 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00914 61 5 C 1S -0.00451 0.01070 0.01167 -0.00620 0.00001 62 2S 0.01141 -0.02755 -0.02851 0.02481 -0.00002 63 2PX -0.01190 0.02996 0.01450 -0.01741 0.00001 64 2PY 0.00702 -0.01784 -0.05790 -0.03230 0.00002 65 2PZ 0.00000 0.00001 0.00001 -0.00001 -0.07465 66 3S 0.02316 -0.03865 -0.07428 0.03196 0.00001 67 3PX -0.01466 0.01953 0.01287 -0.00847 -0.00002 68 3PY 0.01111 -0.02465 -0.06525 -0.00512 0.00003 69 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.07823 70 4XX -0.00399 0.00919 0.01882 0.00188 0.00000 71 4YY 0.00261 -0.00557 -0.01025 -0.00423 0.00000 72 4ZZ -0.00068 0.00131 0.00089 0.00106 0.00000 73 4XY 0.00267 -0.00591 -0.01161 -0.00029 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00600 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.01129 76 6 H 1S 0.01546 -0.03343 0.01439 0.05040 -0.00001 77 2S 0.01582 -0.03108 0.03785 0.08155 -0.00001 78 7 H 1S -0.06654 0.12932 -0.19355 0.17830 0.00000 79 2S -0.01980 0.04305 -0.15329 0.14935 0.00000 80 8 H 1S -0.00842 0.02099 0.03704 0.00990 0.00001 81 2S -0.00871 0.02597 0.06080 0.00640 0.00003 36 37 38 39 40 36 3S 0.22836 37 3PX -0.03539 0.03978 38 3PY -0.00256 0.00229 0.03697 39 3PZ 0.00001 0.00002 0.00001 0.16280 40 4XX -0.00055 0.00045 0.00283 0.00000 0.00217 41 4YY 0.00116 -0.00139 -0.00155 0.00000 -0.00108 42 4ZZ -0.01140 0.00099 -0.00048 0.00000 -0.00014 43 4XY -0.01022 0.00527 0.00138 0.00000 -0.00024 44 4XZ 0.00000 0.00000 0.00000 0.00366 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00772 0.00000 46 4 N 1S 0.02418 0.00264 -0.01145 0.00000 -0.00694 47 2S -0.05528 -0.00490 0.02369 0.00000 0.01402 48 2PX -0.11115 -0.08520 -0.04229 0.00000 -0.01090 49 2PY -0.05080 0.01326 0.06686 0.00001 -0.01874 50 2PZ -0.00001 0.00001 0.00001 0.09477 0.00000 51 3S -0.08493 -0.00514 0.03029 -0.00005 0.01008 52 3PX -0.04269 -0.03321 -0.01330 0.00000 -0.00662 53 3PY -0.05254 0.00077 0.03614 0.00002 -0.01149 54 3PZ 0.00000 0.00001 0.00000 0.05694 0.00000 55 4XX 0.01078 0.00117 0.00280 0.00000 -0.00010 56 4YY 0.00114 -0.00103 -0.00594 0.00000 0.00082 57 4ZZ -0.00196 0.00003 0.00096 0.00000 -0.00084 58 4XY 0.00849 0.00540 -0.00081 0.00000 0.00028 59 4XZ 0.00000 0.00000 0.00000 -0.01037 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00519 0.00000 61 5 C 1S 0.01413 0.01072 0.00496 0.00000 -0.00288 62 2S -0.03128 -0.01946 -0.00997 -0.00001 0.00741 63 2PX 0.06636 0.02154 0.01668 0.00001 -0.01177 64 2PY -0.00859 -0.04789 -0.04896 0.00001 0.00753 65 2PZ -0.00001 -0.00001 0.00001 -0.06649 0.00000 66 3S -0.01883 -0.01951 -0.00033 0.00000 0.00091 67 3PX 0.01980 0.00382 0.00296 -0.00001 -0.00150 68 3PY -0.01480 -0.01662 -0.00399 0.00002 -0.00134 69 3PZ -0.00001 -0.00001 0.00000 -0.06166 0.00000 70 4XX 0.00728 0.00681 0.00084 0.00000 0.00022 71 4YY -0.00653 -0.00385 0.00037 0.00000 -0.00029 72 4ZZ 0.00266 0.00097 0.00070 0.00000 -0.00038 73 4XY -0.00393 0.00084 0.00316 0.00000 -0.00122 74 4XZ 0.00000 0.00000 0.00000 -0.00307 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00812 0.00000 76 6 H 1S -0.05215 0.00923 0.02062 0.00000 0.00358 77 2S -0.04323 0.01014 0.02190 -0.00001 0.00637 78 7 H 1S 0.13077 -0.06732 0.03869 0.00000 0.00417 79 2S 0.05728 -0.04794 0.02826 0.00000 0.00414 80 8 H 1S 0.03571 0.01837 0.00833 0.00001 -0.00275 81 2S 0.03657 0.02562 0.00654 0.00002 -0.00235 41 42 43 44 45 41 4YY 0.00119 42 4ZZ 0.00023 0.00106 43 4XY 0.00005 0.00028 0.00241 44 4XZ 0.00000 0.00000 0.00000 0.00089 45 4YZ 0.00000 0.00000 0.00000 0.00025 0.00077 46 4 N 1S 0.00179 0.00231 -0.00686 0.00000 0.00000 47 2S -0.00399 -0.00454 0.01440 0.00000 0.00000 48 2PX 0.01141 0.00963 -0.00794 0.00000 0.00000 49 2PY 0.01412 0.00290 0.02214 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.01973 0.00582 51 3S -0.00067 -0.00402 0.02603 0.00000 0.00000 52 3PX 0.00629 0.00370 -0.00089 0.00000 0.00000 53 3PY 0.00955 0.00264 0.01244 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.01257 0.00440 55 4XX -0.00004 -0.00050 -0.00002 0.00000 0.00000 56 4YY -0.00069 0.00006 -0.00199 0.00000 0.00000 57 4ZZ 0.00042 0.00041 0.00005 0.00000 0.00000 58 4XY -0.00047 -0.00069 0.00041 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00017 0.00052 60 4YZ 0.00000 0.00000 0.00000 -0.00138 -0.00039 61 5 C 1S 0.00135 -0.00034 0.00351 0.00000 0.00000 62 2S -0.00357 0.00082 -0.00846 0.00000 0.00000 63 2PX 0.00470 0.00067 0.00755 0.00000 0.00000 64 2PY -0.00232 0.00088 -0.00980 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.01457 0.00942 66 3S -0.00080 0.00253 -0.00799 0.00000 0.00000 67 3PX 0.00105 -0.00075 0.00266 0.00000 0.00000 68 3PY 0.00231 0.00133 -0.00328 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00870 0.00731 70 4XX -0.00030 -0.00054 -0.00036 0.00000 0.00000 71 4YY 0.00042 0.00024 0.00109 0.00000 0.00000 72 4ZZ 0.00010 0.00001 0.00020 0.00000 0.00000 73 4XY 0.00090 0.00032 0.00012 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00055 0.00014 75 4YZ 0.00000 0.00000 0.00000 0.00090 0.00040 76 6 H 1S -0.00116 0.00086 0.00619 0.00000 0.00000 77 2S -0.00434 0.00081 0.00360 0.00000 0.00000 78 7 H 1S -0.00019 -0.00574 -0.01568 0.00000 0.00000 79 2S -0.00085 -0.00175 -0.01360 0.00000 0.00000 80 8 H 1S 0.00017 -0.00026 0.00042 0.00000 0.00000 81 2S -0.00029 -0.00075 0.00092 0.00000 0.00000 46 47 48 49 50 46 4 N 1S 2.06760 47 2S -0.13185 0.41998 48 2PX -0.01504 0.02769 0.47209 49 2PY -0.04539 0.08790 0.04841 0.61339 50 2PZ 0.00001 -0.00002 0.00000 0.00001 0.44557 51 3S -0.24176 0.51931 0.05667 0.26451 -0.00005 52 3PX -0.00909 0.01938 0.19042 0.08184 -0.00001 53 3PY -0.03596 0.07600 0.08494 0.36949 0.00002 54 3PZ 0.00001 -0.00001 -0.00001 0.00002 0.28618 55 4XX -0.01363 -0.00525 -0.01502 0.00647 0.00000 56 4YY -0.00775 -0.01713 0.00178 -0.04462 0.00000 57 4ZZ -0.01092 -0.01145 0.00382 0.01157 0.00001 58 4XY 0.00193 -0.00480 -0.02781 -0.00683 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00459 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03047 61 5 C 1S 0.01370 -0.02652 -0.04853 0.08587 -0.00002 62 2S -0.02058 0.04027 0.10053 -0.19979 0.00005 63 2PX 0.02858 -0.06042 -0.05897 0.19881 -0.00006 64 2PY -0.05570 0.11794 0.19448 -0.22802 0.00004 65 2PZ 0.00001 -0.00003 -0.00004 0.00007 0.30070 66 3S 0.02124 -0.04956 0.09392 -0.10684 0.00006 67 3PX -0.01224 0.02531 -0.01025 0.04350 -0.00003 68 3PY -0.00751 0.01337 0.09111 0.01148 0.00002 69 3PZ 0.00000 0.00000 -0.00001 0.00003 0.17965 70 4XX 0.00354 -0.00843 -0.02392 -0.00926 0.00000 71 4YY -0.00803 0.01544 0.01539 0.01982 0.00000 72 4ZZ 0.00324 -0.00636 -0.00632 0.00704 -0.00001 73 4XY 0.00676 -0.01292 0.00336 0.02438 -0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01094 75 4YZ 0.00000 -0.00001 -0.00001 0.00001 0.02262 76 6 H 1S -0.00356 0.00960 -0.03087 -0.02049 0.00001 77 2S -0.00045 0.00358 -0.05987 -0.05776 0.00001 78 7 H 1S 0.01596 -0.03383 0.03705 -0.03218 0.00000 79 2S 0.02085 -0.04240 0.06116 -0.05771 0.00000 80 8 H 1S 0.01726 -0.03793 -0.04888 0.01284 -0.00002 81 2S 0.02204 -0.04716 -0.08358 0.01543 -0.00002 51 52 53 54 55 51 3S 0.70893 52 3PX 0.05180 0.08450 53 3PY 0.18416 0.07099 0.23212 54 3PZ -0.00004 -0.00001 0.00002 0.18521 55 4XX -0.00584 -0.00544 0.00145 0.00000 0.00125 56 4YY -0.03130 -0.00377 -0.02636 0.00000 -0.00061 57 4ZZ -0.00992 0.00260 0.00658 0.00001 0.00028 58 4XY -0.00652 -0.01106 -0.00740 0.00000 0.00073 59 4XZ 0.00000 0.00000 0.00000 -0.00271 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01932 0.00000 61 5 C 1S -0.00051 -0.00338 0.04361 -0.00001 0.00185 62 2S -0.02751 0.00780 -0.09997 0.00003 -0.00459 63 2PX -0.04032 -0.01334 0.09737 -0.00003 0.01468 64 2PY 0.07888 0.05379 -0.10853 0.00002 -0.00760 65 2PZ 0.00000 -0.00001 0.00003 0.18835 0.00000 66 3S -0.11011 0.01468 -0.05286 0.00004 -0.00089 67 3PX 0.03661 -0.00212 0.02293 -0.00002 0.00320 68 3PY 0.01117 0.03715 0.01987 0.00001 -0.00232 69 3PZ 0.00002 0.00000 0.00001 0.11407 0.00000 70 4XX -0.01770 -0.01108 -0.00772 0.00000 0.00118 71 4YY 0.02845 0.00897 0.01358 0.00000 -0.00091 72 4ZZ -0.00523 -0.00146 0.00279 0.00000 0.00043 73 4XY -0.00933 0.00421 0.01488 0.00000 -0.00009 74 4XZ 0.00000 0.00000 0.00000 -0.00626 0.00000 75 4YZ -0.00001 0.00000 0.00001 0.01542 0.00000 76 6 H 1S 0.01890 -0.01857 -0.01902 0.00001 -0.00151 77 2S -0.00297 -0.03373 -0.04314 0.00001 -0.00116 78 7 H 1S -0.07857 0.00995 -0.01927 0.00000 0.00497 79 2S -0.09336 0.01541 -0.02871 0.00000 0.00127 80 8 H 1S -0.06941 -0.02876 -0.00213 -0.00001 0.00826 81 2S -0.07338 -0.03781 -0.00391 -0.00001 0.00771 56 57 58 59 60 56 4YY 0.00391 57 4ZZ -0.00039 0.00082 58 4XY 0.00032 -0.00029 0.00207 59 4XZ 0.00000 0.00000 0.00000 0.00067 60 4YZ 0.00000 0.00000 0.00000 0.00022 0.00216 61 5 C 1S -0.00741 0.00329 0.00446 0.00000 0.00000 62 2S 0.01612 -0.00596 -0.00966 0.00000 -0.00001 63 2PX -0.01880 0.00592 -0.00002 0.00000 0.00001 64 2PY 0.01134 -0.00670 -0.00974 0.00000 0.00000 65 2PZ -0.00001 0.00001 0.00000 0.00563 -0.02362 66 3S 0.00997 -0.00056 -0.00903 0.00000 -0.00001 67 3PX -0.00499 -0.00010 -0.00056 0.00000 0.00000 68 3PY -0.00019 0.00063 -0.00553 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00480 -0.01410 70 4XX 0.00057 -0.00023 0.00141 0.00000 0.00000 71 4YY -0.00137 0.00011 -0.00092 0.00000 0.00000 72 4ZZ -0.00063 0.00038 0.00052 0.00000 0.00000 73 4XY -0.00079 0.00093 -0.00028 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00015 0.00091 75 4YZ 0.00000 0.00000 0.00000 -0.00047 -0.00130 76 6 H 1S 0.00086 -0.00029 -0.00073 0.00000 0.00000 77 2S 0.00352 -0.00105 0.00105 0.00000 0.00000 78 7 H 1S 0.00186 0.00041 -0.00610 0.00000 0.00000 79 2S 0.00511 0.00078 -0.00708 0.00000 0.00000 80 8 H 1S -0.00271 0.00064 -0.00035 0.00000 0.00000 81 2S -0.00278 0.00099 0.00343 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05118 62 2S -0.07119 0.35851 63 2PX -0.01216 0.01363 0.43233 64 2PY -0.01422 0.03240 -0.05335 0.36153 65 2PZ -0.00001 0.00002 0.00000 -0.00001 0.37621 66 3S -0.12376 0.23462 0.08468 0.01612 0.00004 67 3PX -0.02012 0.03449 0.10403 -0.00757 -0.00001 68 3PY -0.00075 0.00051 -0.01663 0.05891 -0.00001 69 3PZ -0.00001 0.00003 -0.00002 -0.00001 0.23876 70 4XX -0.02122 0.00623 0.01727 -0.00673 0.00000 71 4YY -0.01534 -0.00727 -0.01535 -0.00441 0.00000 72 4ZZ -0.01069 -0.01915 0.00379 0.00071 -0.00001 73 4XY 0.00216 -0.00482 -0.00759 -0.02660 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01151 75 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00590 76 6 H 1S -0.00860 0.02408 -0.02754 -0.02823 -0.00001 77 2S -0.00963 0.03019 -0.04799 -0.03200 0.00000 78 7 H 1S -0.01042 0.02870 -0.02203 0.02716 -0.00001 79 2S -0.01548 0.04220 -0.04587 0.04027 -0.00002 80 8 H 1S -0.07085 0.14387 0.25679 -0.03761 0.00000 81 2S -0.02051 0.05045 0.19224 -0.03384 -0.00001 66 67 68 69 70 66 3S 0.19461 67 3PX 0.03020 0.03359 68 3PY 0.00502 -0.00476 0.02671 69 3PZ 0.00003 0.00000 0.00000 0.15507 70 4XX 0.00663 0.00436 -0.00322 0.00000 0.00354 71 4YY -0.00925 -0.00228 0.00147 0.00000 -0.00267 72 4ZZ -0.00985 -0.00137 -0.00004 0.00000 0.00014 73 4XY -0.00315 -0.00262 0.00021 0.00000 -0.00057 74 4XZ 0.00000 0.00000 0.00000 -0.00622 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00373 0.00000 76 6 H 1S 0.02319 -0.00417 -0.02353 0.00000 -0.00265 77 2S 0.02170 -0.01183 -0.02557 0.00000 -0.00158 78 7 H 1S 0.04136 -0.00679 0.02169 -0.00001 -0.00291 79 2S 0.04857 -0.01508 0.02501 -0.00001 -0.00262 80 8 H 1S 0.13793 0.07250 -0.01726 -0.00001 0.01765 81 2S 0.06424 0.04796 -0.01659 -0.00002 0.01532 71 72 73 74 75 71 4YY 0.00341 72 4ZZ -0.00012 0.00132 73 4XY 0.00137 -0.00015 0.00354 74 4XZ 0.00000 0.00000 0.00000 0.00070 75 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00197 76 6 H 1S 0.00023 -0.00031 -0.00111 0.00000 0.00000 77 2S -0.00062 -0.00075 -0.00162 0.00000 0.00000 78 7 H 1S -0.00133 -0.00007 0.00186 0.00000 0.00000 79 2S -0.00209 -0.00080 0.00204 0.00000 0.00000 80 8 H 1S -0.01536 -0.00446 -0.00625 0.00000 0.00000 81 2S -0.01359 -0.00007 -0.00495 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.21321 77 2S 0.14751 0.11769 78 7 H 1S -0.00628 0.00041 0.21485 79 2S 0.00132 0.00824 0.15517 0.12692 80 8 H 1S -0.00778 -0.01270 -0.00711 -0.01385 0.21454 81 2S -0.01652 -0.01617 -0.01664 -0.02086 0.14479 81 81 2S 0.11064 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07534 2 2S -0.04244 0.52103 3 2PX 0.00000 0.00000 0.57965 4 2PY 0.00000 0.00000 0.00000 0.71655 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.73065 6 3S -0.03896 0.44131 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.14606 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21856 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.24686 10 4XX -0.00059 0.00144 0.00000 0.00000 0.00000 11 4YY -0.00043 -0.00444 0.00000 0.00000 0.00000 12 4ZZ -0.00044 -0.00405 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00003 -0.00042 -0.00006 0.00000 17 2S -0.00007 0.00101 0.01831 0.00261 0.00000 18 2PX -0.00082 0.01505 0.05766 0.00934 0.00000 19 2PY -0.00007 0.00197 0.01133 -0.00085 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00682 21 3S 0.00084 -0.01435 0.00536 0.00219 0.00000 22 3PX 0.00046 -0.00742 0.00588 -0.00131 0.00000 23 3PY -0.00018 0.00189 0.00332 0.00400 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00863 25 4XX -0.00016 0.00336 0.00494 0.00305 0.00000 26 4YY 0.00001 -0.00029 -0.00088 0.00019 0.00000 27 4ZZ 0.00000 -0.00014 -0.00053 -0.00006 0.00000 28 4XY -0.00010 0.00181 0.00315 0.00040 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00256 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00047 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00005 -0.00005 -0.00027 0.00000 33 2PX 0.00000 -0.00011 0.00003 -0.00028 0.00000 34 2PY 0.00000 -0.00011 -0.00035 -0.00042 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00013 36 3S -0.00008 0.00126 0.00002 -0.00427 0.00000 37 3PX 0.00003 -0.00004 0.00053 0.00200 0.00000 38 3PY -0.00007 0.00063 -0.00070 -0.00369 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00293 40 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 41 4YY 0.00000 0.00001 0.00002 0.00003 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00004 0.00003 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 4 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 -0.00003 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00007 0.00000 -0.00043 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 51 3S -0.00006 0.00103 0.00012 -0.00198 0.00000 52 3PX 0.00000 -0.00007 -0.00003 -0.00005 0.00000 53 3PY 0.00010 -0.00224 0.00004 -0.01029 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00199 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00001 0.00000 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00003 -0.00016 -0.00038 0.00000 62 2S -0.00006 0.00092 0.00637 0.01605 0.00000 63 2PX -0.00034 0.00558 0.00286 0.02080 0.00000 64 2PY -0.00064 0.01230 0.02217 0.03359 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00898 66 3S 0.00086 -0.01364 0.00184 0.00967 0.00000 67 3PX 0.00028 -0.00374 -0.00070 0.00456 0.00000 68 3PY -0.00008 -0.00107 0.00736 -0.00054 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.01170 70 4XX 0.00003 -0.00064 -0.00045 0.00127 0.00000 71 4YY -0.00014 0.00298 0.00397 0.00004 0.00000 72 4ZZ 0.00000 -0.00016 -0.00021 -0.00040 0.00000 73 4XY -0.00017 0.00297 0.00058 0.00623 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00075 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00271 76 6 H 1S 0.00000 -0.00006 -0.00017 -0.00001 0.00000 77 2S 0.00016 -0.00253 -0.00378 -0.00017 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00002 0.00013 0.00015 0.00000 80 8 H 1S 0.00000 -0.00007 -0.00019 -0.00004 0.00000 81 2S 0.00016 -0.00255 -0.00383 -0.00092 0.00000 6 7 8 9 10 6 3S 0.69622 7 3PX 0.00000 0.14848 8 3PY 0.00000 0.00000 0.26753 9 3PZ 0.00000 0.00000 0.00000 0.33395 10 4XX 0.00035 0.00000 0.00000 0.00000 0.00125 11 4YY -0.01121 0.00000 0.00000 0.00000 -0.00018 12 4ZZ -0.00462 0.00000 0.00000 0.00000 0.00006 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00019 -0.00376 -0.00086 0.00000 -0.00025 17 2S -0.00358 0.03240 0.00740 0.00000 0.00306 18 2PX 0.01903 0.04386 0.01288 0.00000 0.00047 19 2PY -0.00370 0.01207 -0.00445 0.00000 0.00171 20 2PZ 0.00000 0.00000 0.00000 0.01585 0.00000 21 3S -0.03577 0.00792 0.00652 0.00000 0.00287 22 3PX -0.01559 0.00364 -0.00216 0.00000 -0.00013 23 3PY -0.00081 0.00437 0.00969 0.00000 0.00058 24 3PZ 0.00000 0.00000 0.00000 0.01736 0.00000 25 4XX 0.00353 0.00448 0.00344 0.00000 0.00010 26 4YY -0.00064 -0.00234 -0.00058 0.00000 0.00000 27 4ZZ -0.00056 -0.00223 -0.00039 0.00000 -0.00008 28 4XY 0.00205 0.00098 0.00105 0.00000 0.00004 29 4XZ 0.00000 0.00000 0.00000 0.00359 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00074 0.00000 31 3 C 1S 0.00000 0.00002 0.00016 0.00000 0.00000 32 2S -0.00051 -0.00058 -0.00442 0.00000 0.00000 33 2PX -0.00323 0.00002 -0.00349 0.00000 0.00003 34 2PY 0.00134 -0.00322 -0.00337 0.00000 -0.00004 35 2PZ 0.00000 0.00000 0.00000 -0.00324 0.00000 36 3S 0.00679 0.00028 -0.01577 0.00000 0.00009 37 3PX -0.00527 0.00041 0.00443 0.00000 0.00019 38 3PY 0.00598 -0.00210 -0.00815 0.00000 -0.00023 39 3PZ 0.00000 0.00000 0.00000 -0.01384 0.00000 40 4XX -0.00014 -0.00001 -0.00015 0.00000 0.00000 41 4YY 0.00024 0.00022 0.00047 0.00000 0.00000 42 4ZZ 0.00003 0.00000 0.00002 0.00000 0.00000 43 4XY -0.00006 0.00026 0.00019 0.00000 -0.00001 44 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00012 0.00000 46 4 N 1S -0.00004 0.00000 0.00001 0.00000 0.00000 47 2S 0.00107 0.00006 -0.00050 0.00000 0.00000 48 2PX -0.00012 -0.00007 -0.00010 0.00000 0.00000 49 2PY -0.00310 -0.00004 -0.01016 0.00000 -0.00001 50 2PZ 0.00000 0.00000 0.00000 -0.00189 0.00000 51 3S 0.01327 0.00057 -0.00490 0.00000 -0.00005 52 3PX -0.00055 0.00025 -0.00028 0.00000 0.00000 53 3PY -0.01334 0.00003 -0.03088 0.00000 -0.00026 54 3PZ 0.00000 0.00000 0.00000 -0.01092 0.00000 55 4XX -0.00006 0.00000 -0.00017 0.00000 0.00000 56 4YY -0.00036 0.00000 -0.00016 0.00000 0.00000 57 4ZZ 0.00005 0.00000 0.00010 0.00000 0.00000 58 4XY -0.00002 -0.00004 -0.00003 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00012 0.00000 61 5 C 1S 0.00034 -0.00095 -0.00382 0.00000 0.00001 62 2S -0.01361 0.00753 0.03161 0.00000 -0.00023 63 2PX 0.01139 -0.00269 0.02351 0.00000 -0.00066 64 2PY 0.00572 0.01892 0.02181 0.00000 0.00016 65 2PZ 0.00000 0.00000 0.00000 0.02232 0.00000 66 3S -0.05042 0.00005 0.02062 0.00000 0.00036 67 3PX -0.00484 -0.00174 0.00676 0.00000 -0.00066 68 3PY -0.00942 0.00932 0.00033 0.00000 0.00029 69 3PZ 0.00000 0.00000 0.00000 0.02682 0.00000 70 4XX -0.00408 -0.00148 0.00214 0.00000 0.00005 71 4YY 0.00792 0.00430 0.00007 0.00000 -0.00024 72 4ZZ -0.00072 -0.00073 -0.00180 0.00000 0.00002 73 4XY 0.00218 -0.00008 0.00196 0.00000 -0.00002 74 4XZ 0.00000 0.00000 0.00000 0.00091 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00390 0.00000 76 6 H 1S -0.00283 -0.00257 -0.00022 0.00000 0.00013 77 2S -0.01456 -0.00979 -0.00043 0.00000 0.00036 78 7 H 1S 0.00001 0.00004 0.00004 0.00000 0.00000 79 2S 0.00007 0.00105 0.00132 0.00000 -0.00001 80 8 H 1S -0.00340 -0.00350 -0.00069 0.00000 0.00015 81 2S -0.01478 -0.01141 -0.00295 0.00000 0.00092 11 12 13 14 15 11 4YY 0.00276 12 4ZZ -0.00011 0.00048 13 4XY 0.00000 0.00000 0.00176 14 4XZ 0.00000 0.00000 0.00000 0.00085 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00179 16 2 C 1S 0.00000 0.00000 -0.00015 0.00000 0.00000 17 2S 0.00001 -0.00040 0.00147 0.00000 0.00000 18 2PX 0.00091 -0.00051 0.00312 0.00000 0.00000 19 2PY 0.00000 0.00012 0.00046 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00283 0.00033 21 3S -0.00028 -0.00033 0.00033 0.00000 0.00000 22 3PX 0.00004 0.00017 0.00009 0.00000 0.00000 23 3PY -0.00014 0.00010 0.00025 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00181 0.00012 25 4XX 0.00026 -0.00006 0.00017 0.00000 0.00000 26 4YY -0.00004 0.00001 0.00001 0.00000 0.00000 27 4ZZ 0.00000 0.00002 -0.00005 0.00000 0.00000 28 4XY 0.00003 0.00000 -0.00008 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00009 0.00015 30 4YZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00004 0.00000 0.00005 0.00000 0.00000 33 2PX 0.00002 0.00000 0.00001 0.00000 0.00000 34 2PY -0.00006 -0.00002 0.00025 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00005 -0.00002 36 3S -0.00058 -0.00003 0.00008 0.00000 0.00000 37 3PX 0.00025 -0.00002 0.00005 0.00000 0.00000 38 3PY -0.00028 -0.00015 0.00010 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00022 -0.00015 40 4XX 0.00001 0.00000 -0.00001 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00002 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 46 4 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00011 0.00000 0.00001 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 51 3S -0.00054 0.00005 0.00001 0.00000 0.00000 52 3PX 0.00001 0.00000 -0.00006 0.00000 0.00000 53 3PY 0.00034 -0.00010 0.00003 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00001 0.00002 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00005 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 0.00001 61 5 C 1S -0.00025 0.00000 -0.00020 0.00000 0.00000 62 2S 0.00362 -0.00033 0.00178 0.00000 0.00000 63 2PX 0.00380 -0.00035 0.00005 0.00000 0.00000 64 2PY 0.00224 -0.00012 0.00102 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00097 0.00218 66 3S 0.00263 -0.00019 0.00046 0.00000 0.00000 67 3PX 0.00097 -0.00007 0.00004 0.00000 0.00000 68 3PY -0.00003 0.00023 0.00008 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00067 0.00111 70 4XX 0.00022 -0.00001 -0.00006 0.00000 0.00000 71 4YY -0.00007 -0.00001 0.00023 0.00000 0.00000 72 4ZZ -0.00010 0.00002 -0.00005 0.00000 0.00000 73 4XY 0.00034 -0.00005 -0.00002 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00016 75 4YZ 0.00000 0.00000 0.00000 -0.00011 0.00020 76 6 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 77 2S 0.00017 0.00009 0.00010 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00003 0.00000 -0.00001 0.00000 0.00000 80 8 H 1S -0.00001 0.00000 0.00002 0.00000 0.00000 81 2S -0.00022 0.00009 -0.00007 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05198 17 2S -0.01460 0.33908 18 2PX 0.00000 0.00000 0.33879 19 2PY 0.00000 0.00000 0.00000 0.44026 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39400 21 3S -0.02709 0.20780 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04247 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06575 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.15192 25 4XX -0.00138 -0.00082 0.00000 0.00000 0.00000 26 4YY -0.00153 0.00097 0.00000 0.00000 0.00000 27 4ZZ -0.00087 -0.01242 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00075 0.00000 -0.00337 0.00000 32 2S -0.00074 0.01464 0.00000 0.04521 0.00000 33 2PX -0.00001 0.00012 0.00461 0.00047 0.00000 34 2PY -0.00359 0.05006 -0.00016 0.10372 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.03331 36 3S -0.00045 0.01108 0.00015 0.03205 0.00000 37 3PX 0.00003 -0.00024 0.00739 0.00032 0.00000 38 3PY -0.00126 0.01573 0.00000 0.01330 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.04623 40 4XX 0.00000 -0.00094 0.00000 -0.00209 0.00000 41 4YY -0.00029 0.00370 0.00004 0.00386 0.00000 42 4ZZ 0.00000 -0.00038 0.00000 -0.00092 0.00000 43 4XY 0.00000 0.00005 0.00156 -0.00003 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00307 46 4 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00006 -0.00013 -0.00015 0.00000 48 2PX 0.00000 -0.00013 0.00011 -0.00059 0.00000 49 2PY 0.00000 -0.00039 -0.00017 -0.00058 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 51 3S -0.00005 0.00019 -0.00373 0.00166 0.00000 52 3PX 0.00012 -0.00210 0.00022 -0.00466 0.00000 53 3PY 0.00019 -0.00515 -0.00225 -0.00370 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00237 55 4XX 0.00000 0.00001 0.00003 0.00000 0.00000 56 4YY 0.00000 -0.00004 0.00000 -0.00002 0.00000 57 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 58 4XY 0.00000 0.00004 0.00003 0.00017 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 61 5 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 62 2S 0.00000 -0.00041 -0.00073 -0.00032 0.00000 63 2PX 0.00001 -0.00115 -0.00192 -0.00035 0.00000 64 2PY 0.00000 0.00000 -0.00059 -0.00001 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00108 66 3S 0.00021 -0.00186 -0.00260 -0.00151 0.00000 67 3PX 0.00062 -0.00465 -0.00160 -0.00084 0.00000 68 3PY -0.00001 -0.00028 -0.00329 0.00012 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00905 70 4XX 0.00000 0.00018 0.00086 -0.00004 0.00000 71 4YY 0.00000 -0.00002 -0.00016 0.00001 0.00000 72 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 73 4XY 0.00000 0.00003 0.00012 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 76 6 H 1S -0.00237 0.03794 0.04973 0.04915 0.00000 77 2S -0.00169 0.01902 0.02662 0.02915 0.00000 78 7 H 1S 0.00000 -0.00022 -0.00002 -0.00056 0.00000 79 2S 0.00023 -0.00404 -0.00066 -0.00749 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00015 0.00077 -0.00001 0.00000 21 22 23 24 25 21 3S 0.24565 22 3PX 0.00000 0.03031 23 3PY 0.00000 0.00000 0.04008 24 3PZ 0.00000 0.00000 0.00000 0.18362 25 4XX -0.00312 0.00000 0.00000 0.00000 0.00294 26 4YY 0.00183 0.00000 0.00000 0.00000 -0.00044 27 4ZZ -0.00648 0.00000 0.00000 0.00000 -0.00012 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00006 -0.00002 -0.00079 0.00000 0.00001 32 2S 0.00684 0.00020 0.01141 0.00000 -0.00095 33 2PX -0.00002 0.00932 0.00012 0.00000 0.00000 34 2PY 0.03983 -0.00033 0.01456 0.00000 -0.00222 35 2PZ 0.00000 0.00000 0.00000 0.04661 0.00000 36 3S -0.01270 0.00031 0.00478 0.00000 -0.00211 37 3PX -0.00032 0.00494 0.00003 0.00000 -0.00002 38 3PY 0.00685 -0.00001 0.00072 0.00000 -0.00193 39 3PZ 0.00000 0.00000 0.00000 0.07383 0.00000 40 4XX -0.00263 0.00002 -0.00229 0.00000 0.00004 41 4YY 0.00335 -0.00004 0.00149 0.00000 -0.00001 42 4ZZ -0.00038 -0.00001 -0.00039 0.00000 0.00001 43 4XY 0.00006 0.00047 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00190 0.00000 46 4 N 1S -0.00014 0.00005 -0.00015 0.00000 0.00000 47 2S 0.00199 -0.00057 0.00152 0.00000 0.00000 48 2PX -0.00108 0.00123 -0.00200 0.00000 0.00000 49 2PY -0.00724 0.00362 -0.00560 0.00000 -0.00001 50 2PZ 0.00000 0.00000 0.00000 -0.00258 0.00000 51 3S 0.01730 -0.00699 0.01160 0.00000 -0.00027 52 3PX -0.00549 0.00099 -0.00608 0.00000 0.00001 53 3PY -0.02360 0.00829 -0.01000 0.00000 -0.00025 54 3PZ 0.00000 0.00000 0.00000 -0.01047 0.00000 55 4XX 0.00001 0.00018 -0.00010 0.00000 0.00000 56 4YY -0.00092 0.00032 -0.00061 0.00000 0.00000 57 4ZZ 0.00007 -0.00009 0.00007 0.00000 0.00000 58 4XY 0.00002 0.00009 0.00006 0.00000 -0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00029 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00022 0.00000 61 5 C 1S 0.00024 0.00014 0.00015 0.00000 0.00000 62 2S -0.00419 -0.00033 -0.00190 0.00000 0.00011 63 2PX -0.00781 -0.00376 -0.00006 0.00000 0.00046 64 2PY 0.00116 -0.00215 -0.00126 0.00000 0.00009 65 2PZ 0.00000 0.00000 0.00000 -0.00937 0.00000 66 3S -0.00473 -0.00004 -0.00292 0.00000 0.00015 67 3PX -0.00951 -0.00083 -0.00014 0.00000 0.00043 68 3PY 0.00065 -0.00046 0.00047 0.00000 -0.00027 69 3PZ 0.00000 0.00000 0.00000 -0.02801 0.00000 70 4XX 0.00014 0.00138 -0.00019 0.00000 0.00004 71 4YY 0.00009 -0.00106 0.00016 0.00000 0.00000 72 4ZZ 0.00011 0.00015 -0.00001 0.00000 0.00000 73 4XY 0.00007 -0.00024 -0.00014 0.00000 0.00005 74 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 76 6 H 1S 0.05038 0.02038 0.01805 0.00000 0.00023 77 2S 0.03396 0.01287 0.01756 0.00000 0.00042 78 7 H 1S -0.00452 -0.00022 -0.00413 0.00000 0.00001 79 2S -0.01666 -0.00072 -0.01105 0.00000 0.00046 80 8 H 1S 0.00012 0.00041 -0.00005 0.00000 0.00000 81 2S 0.00076 0.00302 -0.00019 0.00000 -0.00002 26 27 28 29 30 26 4YY 0.00121 27 4ZZ 0.00009 0.00116 28 4XY 0.00000 0.00000 0.00293 29 4XZ 0.00000 0.00000 0.00000 0.00102 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00085 31 3 C 1S -0.00029 0.00000 0.00000 0.00000 0.00000 32 2S 0.00355 -0.00036 0.00000 0.00000 0.00000 33 2PX -0.00005 0.00000 0.00216 0.00000 0.00000 34 2PY 0.00206 -0.00079 0.00010 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00295 36 3S 0.00291 -0.00056 -0.00003 0.00000 0.00000 37 3PX 0.00003 0.00001 0.00052 0.00000 0.00000 38 3PY 0.00086 -0.00046 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00181 40 4XX 0.00002 0.00001 0.00000 0.00000 0.00000 41 4YY -0.00009 -0.00007 -0.00001 0.00000 0.00000 42 4ZZ -0.00007 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00028 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 0.00012 46 4 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00005 0.00000 0.00010 0.00000 0.00000 49 2PY 0.00006 0.00000 0.00007 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 51 3S 0.00017 0.00006 0.00008 0.00000 0.00000 52 3PX 0.00033 0.00001 0.00025 0.00000 0.00000 53 3PY 0.00069 0.00001 0.00039 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00008 0.00022 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00001 0.00000 0.00002 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00000 0.00008 0.00000 0.00000 63 2PX -0.00004 0.00000 0.00023 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00007 -0.00001 66 3S -0.00010 0.00008 0.00010 0.00000 0.00000 67 3PX -0.00019 0.00010 0.00012 0.00000 0.00000 68 3PY 0.00009 0.00004 -0.00018 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00024 -0.00007 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 76 6 H 1S 0.00085 -0.00070 0.00492 0.00000 0.00000 77 2S 0.00085 -0.00053 0.00093 0.00000 0.00000 78 7 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 79 2S -0.00024 0.00002 0.00021 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05181 32 2S -0.01417 0.33339 33 2PX 0.00000 0.00000 0.39687 34 2PY 0.00000 0.00000 0.00000 0.42167 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.36470 36 3S -0.02783 0.20613 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.06068 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.05973 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13820 40 4XX -0.00152 0.00092 0.00000 0.00000 0.00000 41 4YY -0.00149 -0.00025 0.00000 0.00000 0.00000 42 4ZZ -0.00088 -0.01232 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 -0.00017 -0.00124 -0.00014 0.00000 47 2S -0.00010 0.00317 0.02086 0.00281 0.00000 48 2PX -0.00104 0.02794 0.07168 0.01159 0.00000 49 2PY -0.00010 0.00277 0.00868 -0.00068 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.01049 51 3S -0.00059 0.00303 0.02715 -0.00039 0.00000 52 3PX -0.00319 0.03118 0.02934 0.00877 0.00000 53 3PY -0.00090 0.00843 0.01144 -0.00435 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.02047 55 4XX -0.00024 0.00320 0.00107 0.00112 0.00000 56 4YY 0.00000 -0.00007 0.00019 0.00002 0.00000 57 4ZZ 0.00000 -0.00046 -0.00089 0.00000 0.00000 58 4XY -0.00012 0.00141 0.00347 0.00033 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00236 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00045 61 5 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 62 2S 0.00000 -0.00045 -0.00088 -0.00026 0.00000 63 2PX 0.00001 -0.00092 -0.00076 -0.00035 0.00000 64 2PY 0.00000 -0.00019 -0.00118 -0.00002 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00056 66 3S 0.00032 -0.00414 -0.00800 -0.00117 0.00000 67 3PX 0.00060 -0.00491 -0.00246 -0.00075 0.00000 68 3PY 0.00015 -0.00211 -0.00579 -0.00020 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00542 70 4XX 0.00000 0.00029 0.00106 -0.00004 0.00000 71 4YY 0.00000 -0.00004 -0.00017 0.00001 0.00000 72 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 73 4XY 0.00000 0.00009 0.00037 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00007 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 76 6 H 1S 0.00000 -0.00015 -0.00005 -0.00047 0.00000 77 2S 0.00017 -0.00269 -0.00129 -0.00714 0.00000 78 7 H 1S -0.00227 0.03618 0.05500 0.04375 0.00000 79 2S -0.00185 0.02068 0.03085 0.02596 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00001 0.00024 0.00080 -0.00002 0.00000 36 37 38 39 40 36 3S 0.22836 37 3PX 0.00000 0.03978 38 3PY 0.00000 0.00000 0.03697 39 3PZ 0.00000 0.00000 0.00000 0.16280 40 4XX -0.00034 0.00000 0.00000 0.00000 0.00217 41 4YY 0.00073 0.00000 0.00000 0.00000 -0.00036 42 4ZZ -0.00718 0.00000 0.00000 0.00000 -0.00005 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 0.00113 0.00025 -0.00034 0.00000 -0.00019 47 2S -0.01508 -0.00223 0.00342 0.00000 0.00337 48 2PX 0.01870 0.01071 0.00387 0.00000 0.00309 49 2PY 0.00271 -0.00121 0.00898 0.00000 0.00249 50 2PZ 0.00000 0.00000 0.00000 0.01547 0.00000 51 3S -0.04387 -0.00305 0.00569 0.00000 0.00330 52 3PX 0.02258 0.00312 0.00256 0.00000 0.00261 53 3PY 0.00880 -0.00015 0.01635 0.00000 0.00217 54 3PZ 0.00000 0.00000 0.00000 0.02923 0.00000 55 4XX 0.00354 0.00045 0.00050 0.00000 -0.00004 56 4YY 0.00028 -0.00044 -0.00047 0.00000 0.00016 57 4ZZ -0.00047 0.00001 0.00012 0.00000 -0.00011 58 4XY 0.00041 0.00019 0.00010 0.00000 0.00007 59 4XZ 0.00000 0.00000 0.00000 0.00155 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00025 0.00000 61 5 C 1S 0.00019 0.00044 -0.00007 0.00000 0.00000 62 2S -0.00335 -0.00489 0.00085 0.00000 0.00023 63 2PX -0.00715 -0.00412 0.00148 0.00000 0.00066 64 2PY -0.00032 -0.00425 -0.00191 0.00000 0.00018 65 2PZ 0.00000 0.00000 0.00000 -0.00460 0.00000 66 3S -0.00488 -0.00787 0.00005 0.00000 0.00011 67 3PX -0.00798 -0.00141 0.00063 0.00000 0.00037 68 3PY -0.00203 -0.00355 -0.00074 0.00000 -0.00015 69 3PZ 0.00000 0.00000 0.00000 -0.01598 0.00000 70 4XX 0.00091 0.00168 -0.00009 0.00000 0.00001 71 4YY -0.00049 -0.00074 -0.00001 0.00000 0.00000 72 4ZZ 0.00018 0.00017 -0.00004 0.00000 0.00000 73 4XY 0.00013 -0.00005 -0.00011 0.00000 0.00005 74 4XZ 0.00000 0.00000 0.00000 0.00020 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00018 0.00000 76 6 H 1S -0.00297 -0.00054 -0.00307 0.00000 0.00001 77 2S -0.00966 -0.00141 -0.00781 0.00000 0.00039 78 7 H 1S 0.04981 0.02628 0.01304 0.00000 0.00132 79 2S 0.04061 0.02108 0.01073 0.00000 0.00166 80 8 H 1S 0.00018 0.00035 -0.00004 0.00000 0.00000 81 2S 0.00185 0.00303 -0.00020 0.00000 -0.00003 41 42 43 44 45 41 4YY 0.00119 42 4ZZ 0.00008 0.00106 43 4XY 0.00000 0.00000 0.00241 44 4XZ 0.00000 0.00000 0.00000 0.00089 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00077 46 4 N 1S 0.00001 0.00000 -0.00010 0.00000 0.00000 47 2S -0.00025 -0.00020 0.00155 0.00000 0.00000 48 2PX -0.00116 -0.00063 0.00124 0.00000 0.00000 49 2PY 0.00015 -0.00006 0.00125 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00232 0.00022 51 3S -0.00015 -0.00084 0.00168 0.00000 0.00000 52 3PX -0.00255 -0.00142 0.00005 0.00000 0.00000 53 3PY -0.00061 -0.00032 0.00173 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00221 0.00025 55 4XX -0.00001 -0.00006 0.00000 0.00000 0.00000 56 4YY -0.00003 0.00000 0.00006 0.00000 0.00000 57 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 58 4XY 0.00001 -0.00004 -0.00005 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00004 -0.00005 60 4YZ 0.00000 0.00000 0.00000 0.00014 -0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00003 0.00000 0.00013 0.00000 0.00000 63 2PX -0.00008 -0.00001 0.00024 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00016 -0.00004 66 3S -0.00006 0.00017 0.00027 0.00000 0.00000 67 3PX -0.00020 0.00013 0.00017 0.00000 0.00000 68 3PY 0.00009 0.00008 -0.00011 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00055 -0.00016 70 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 76 6 H 1S -0.00001 0.00000 0.00003 0.00000 0.00000 77 2S -0.00044 0.00004 0.00011 0.00000 0.00000 78 7 H 1S -0.00005 -0.00069 0.00460 0.00000 0.00000 79 2S -0.00033 -0.00062 0.00093 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 N 1S 2.06760 47 2S -0.02930 0.41998 48 2PX 0.00000 0.00000 0.47209 49 2PY 0.00000 0.00000 0.00000 0.61339 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.44557 51 3S -0.04155 0.40273 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.09889 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.19187 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.14861 55 4XX -0.00069 -0.00334 0.00000 0.00000 0.00000 56 4YY -0.00039 -0.01089 0.00000 0.00000 0.00000 57 4ZZ -0.00055 -0.00728 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00028 -0.00064 -0.00185 0.00000 62 2S -0.00038 0.00697 0.01186 0.03844 0.00000 63 2PX -0.00060 0.00838 0.00079 0.03479 0.00000 64 2PY -0.00190 0.02668 0.03403 0.04366 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02824 66 3S 0.00116 -0.01539 0.00920 0.01706 0.00000 67 3PX 0.00069 -0.00668 -0.00103 0.00608 0.00000 68 3PY -0.00069 0.00576 0.01273 -0.00048 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03350 70 4XX 0.00005 -0.00115 -0.00039 0.00180 0.00000 71 4YY -0.00030 0.00396 0.00361 -0.00428 0.00000 72 4ZZ 0.00000 -0.00040 -0.00031 -0.00056 0.00000 73 4XY -0.00026 0.00265 -0.00018 0.00568 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00097 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00328 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00001 0.00021 0.00023 0.00000 78 7 H 1S 0.00000 -0.00009 -0.00021 -0.00002 0.00000 79 2S 0.00021 -0.00321 -0.00431 -0.00054 0.00000 80 8 H 1S 0.00000 -0.00011 -0.00026 -0.00005 0.00000 81 2S 0.00024 -0.00375 -0.00504 -0.00066 0.00000 51 52 53 54 55 51 3S 0.70893 52 3PX 0.00000 0.08450 53 3PY 0.00000 0.00000 0.23212 54 3PZ 0.00000 0.00000 0.00000 0.18521 55 4XX -0.00391 0.00000 0.00000 0.00000 0.00125 56 4YY -0.02098 0.00000 0.00000 0.00000 -0.00020 57 4ZZ -0.00665 0.00000 0.00000 0.00000 0.00009 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00003 -0.00024 -0.00514 0.00000 0.00004 62 2S -0.00992 0.00233 0.04866 0.00000 -0.00082 63 2PX 0.00613 -0.00168 0.02106 0.00000 -0.00046 64 2PY 0.01957 0.01163 0.01024 0.00000 -0.00195 65 2PZ 0.00000 0.00000 0.00000 0.04867 0.00000 66 3S -0.06217 0.00432 0.02539 0.00000 -0.00027 67 3PX -0.01209 -0.00082 0.00644 0.00000 -0.00051 68 3PY 0.00602 0.01044 0.00204 0.00000 -0.00098 69 3PZ 0.00000 0.00000 0.00000 0.06399 0.00000 70 4XX -0.00499 -0.00156 0.00330 0.00000 0.00008 71 4YY 0.00970 0.00285 -0.00434 0.00000 -0.00029 72 4ZZ -0.00129 -0.00033 -0.00104 0.00000 0.00003 73 4XY 0.00094 0.00033 0.00071 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00066 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00264 0.00000 76 6 H 1S 0.00002 0.00007 0.00008 0.00000 0.00000 77 2S -0.00008 0.00149 0.00223 0.00000 -0.00001 78 7 H 1S -0.00383 -0.00138 -0.00036 0.00000 0.00007 79 2S -0.01989 -0.00530 -0.00131 0.00000 0.00016 80 8 H 1S -0.00359 -0.00346 0.00018 0.00000 0.00009 81 2S -0.01616 -0.01095 0.00080 0.00000 0.00085 56 57 58 59 60 56 4YY 0.00391 57 4ZZ -0.00013 0.00082 58 4XY 0.00000 0.00000 0.00207 59 4XZ 0.00000 0.00000 0.00000 0.00067 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00216 61 5 C 1S -0.00037 0.00001 -0.00023 0.00000 0.00000 62 2S 0.00476 -0.00065 0.00192 0.00000 0.00000 63 2PX 0.00526 -0.00050 0.00000 0.00000 0.00000 64 2PY 0.00284 -0.00092 0.00224 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00062 0.00422 66 3S 0.00343 -0.00015 0.00067 0.00000 0.00000 67 3PX 0.00149 0.00002 0.00004 0.00000 0.00000 68 3PY -0.00006 0.00024 0.00010 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00042 0.00199 70 4XX 0.00018 -0.00002 -0.00005 0.00000 0.00000 71 4YY -0.00034 0.00001 0.00026 0.00000 0.00000 72 4ZZ -0.00009 0.00004 -0.00006 0.00000 0.00000 73 4XY 0.00022 -0.00010 -0.00002 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00018 75 4YZ 0.00000 0.00000 0.00000 -0.00009 0.00029 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00003 0.00000 0.00001 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 79 2S 0.00034 0.00005 0.00010 0.00000 0.00000 80 8 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 81 2S -0.00025 0.00007 -0.00017 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05118 62 2S -0.01559 0.35851 63 2PX 0.00000 0.00000 0.43233 64 2PY 0.00000 0.00000 0.00000 0.36153 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.37621 66 3S -0.02280 0.19058 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.05927 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.03357 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.13603 70 4XX -0.00168 0.00442 0.00000 0.00000 0.00000 71 4YY -0.00121 -0.00516 0.00000 0.00000 0.00000 72 4ZZ -0.00085 -0.01360 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00001 0.00030 0.00062 0.00021 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S -0.00001 0.00044 0.00062 0.00027 0.00000 80 8 H 1S -0.00242 0.04026 0.09571 0.00172 0.00000 81 2S -0.00191 0.02424 0.05074 0.00110 0.00000 66 67 68 69 70 66 3S 0.19461 67 3PX 0.00000 0.03359 68 3PY 0.00000 0.00000 0.02671 69 3PZ 0.00000 0.00000 0.00000 0.15507 70 4XX 0.00418 0.00000 0.00000 0.00000 0.00354 71 4YY -0.00582 0.00000 0.00000 0.00000 -0.00089 72 4ZZ -0.00621 0.00000 0.00000 0.00000 0.00005 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00012 0.00008 0.00022 0.00000 0.00000 77 2S 0.00115 0.00134 0.00146 0.00000 -0.00002 78 7 H 1S 0.00023 0.00013 0.00021 0.00000 0.00000 79 2S 0.00264 0.00175 0.00143 0.00000 -0.00004 80 8 H 1S 0.05254 0.03711 0.00109 0.00000 0.00809 81 2S 0.04554 0.02766 0.00118 0.00000 0.00665 71 72 73 74 75 71 4YY 0.00341 72 4ZZ -0.00004 0.00132 73 4XY 0.00000 0.00000 0.00354 74 4XZ 0.00000 0.00000 0.00000 0.00070 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00197 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S -0.00002 0.00000 -0.00001 0.00000 0.00000 80 8 H 1S -0.00193 -0.00054 0.00045 0.00000 0.00000 81 2S -0.00484 -0.00003 0.00008 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.21321 77 2S 0.09710 0.11769 78 7 H 1S 0.00000 0.00001 0.21485 79 2S 0.00002 0.00085 0.10215 0.12692 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.21454 81 2S 0.00000 -0.00013 0.00000 -0.00014 0.09531 81 81 2S 0.11064 Gross orbital populations: 1 1 1 O 1S 1.99237 2 2S 0.91622 3 2PX 0.86924 4 2PY 1.02486 5 2PZ 1.01505 6 3S 0.95776 7 3PX 0.39825 8 3PY 0.54176 9 3PZ 0.64234 10 4XX 0.01103 11 4YY -0.00018 12 4ZZ -0.01051 13 4XY 0.01135 14 4XZ 0.00736 15 4YZ 0.00589 16 2 C 1S 1.99172 17 2S 0.71236 18 2PX 0.61651 19 2PY 0.77651 20 2PZ 0.64186 21 3S 0.45586 22 3PX 0.10695 23 3PY 0.16159 24 3PZ 0.43568 25 4XX 0.01458 26 4YY 0.00905 27 4ZZ -0.02576 28 4XY 0.02211 29 4XZ 0.00764 30 4YZ 0.00705 31 3 C 1S 1.99169 32 2S 0.70995 33 2PX 0.70657 34 2PY 0.75699 35 2PZ 0.61031 36 3S 0.47683 37 3PX 0.14758 38 3PY 0.17529 39 3PZ 0.43243 40 4XX 0.01436 41 4YY 0.00716 42 4ZZ -0.02582 43 4XY 0.01854 44 4XZ 0.00628 45 4YZ 0.00620 46 4 N 1S 1.99227 47 2S 0.81573 48 2PX 0.77440 49 2PY 0.94559 50 2PZ 0.68407 51 3S 0.96640 52 3PX 0.26700 53 3PY 0.48359 54 3PZ 0.47635 55 4XX -0.00135 56 4YY -0.01329 57 4ZZ -0.01715 58 4XY 0.01301 59 4XZ 0.00584 60 4YZ 0.00931 61 5 C 1S 1.99163 62 2S 0.72491 63 2PX 0.75103 64 2PY 0.65125 65 2PZ 0.61300 66 3S 0.37382 67 3PX 0.12312 68 3PY 0.08996 69 3PZ 0.37342 70 4XX 0.02471 71 4YY 0.01094 72 4ZZ -0.02747 73 4XY 0.02831 74 4XZ 0.00477 75 4YZ 0.01514 76 6 H 1S 0.52655 77 2S 0.30374 78 7 H 1S 0.52921 79 2S 0.31570 80 8 H 1S 0.52799 81 2S 0.29564 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.972606 0.303295 -0.055758 -0.078830 0.317960 -0.036081 2 C 0.303295 4.877785 0.590026 -0.057911 -0.102606 0.367713 3 C -0.055758 0.590026 4.844987 0.413709 -0.104456 -0.036944 4 N -0.078830 -0.057911 0.413709 6.672929 0.529342 0.004287 5 C 0.317960 -0.102606 -0.104456 0.529342 4.712703 0.005463 6 H -0.036081 0.367713 -0.036944 0.004287 0.005463 0.525111 7 H 0.002849 -0.049547 0.376657 -0.039511 0.007646 0.000879 8 H -0.043264 0.004954 0.006148 -0.042233 0.382490 -0.000135 7 8 1 O 0.002849 -0.043264 2 C -0.049547 0.004954 3 C 0.376657 0.006148 4 N -0.039511 -0.042233 5 C 0.007646 0.382490 6 H 0.000879 -0.000135 7 H 0.546069 -0.000142 8 H -0.000142 0.515811 Mulliken atomic charges: 1 1 O -0.382777 2 C 0.066291 3 C -0.034369 4 N -0.401781 5 C 0.251458 6 H 0.169706 7 H 0.155100 8 H 0.176371 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.382777 2 C 0.235998 3 C 0.120731 4 N -0.401781 5 C 0.427829 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.421693 2 C 0.132962 3 C 0.093586 4 N -0.387218 5 C 0.347721 6 H 0.089374 7 H 0.065798 8 H 0.079471 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.421693 2 C 0.222336 3 C 0.159384 4 N -0.387218 5 C 0.427192 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 270.4017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7819 Y= -1.3139 Z= 0.0003 Tot= 1.5289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3198 YY= -30.8833 ZZ= -29.2854 XY= -0.8498 XZ= 0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1763 YY= -3.3871 ZZ= -1.7892 XY= -0.8498 XZ= 0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8460 YYY= -8.2365 ZZZ= -0.0008 XYY= -7.3043 XXY= -2.8876 XXZ= 0.0006 XZZ= 1.5530 YZZ= -1.7019 YYZ= 0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -140.2257 YYYY= -159.7557 ZZZZ= -26.9810 XXXY= -2.3103 XXXZ= 0.0000 YYYX= -4.3530 YYYZ= 0.0003 ZZZX= -0.0001 ZZZY= 0.0004 XXYY= -46.8377 XXZZ= -34.7408 YYZZ= -30.6781 XXYZ= -0.0002 YYXZ= 0.0001 ZZXY= -0.7293 N-N= 1.630217640715D+02 E-N=-8.998540206892D+02 KE= 2.438489196921D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.23239 29.02634 2 (A)--O -14.33503 21.96127 3 (A)--O -10.27496 15.88084 4 (A)--O -10.24854 15.88095 5 (A)--O -10.21814 15.87967 6 (A)--O -1.13489 2.42255 7 (A)--O -0.92146 2.18963 8 (A)--O -0.76816 1.82112 9 (A)--O -0.62782 1.81235 10 (A)--O -0.60217 1.63552 11 (A)--O -0.54607 1.49440 12 (A)--O -0.47145 1.59925 13 (A)--O -0.46251 1.55584 14 (A)--O -0.42938 1.49685 15 (A)--O -0.40024 2.17997 16 (A)--O -0.32181 1.80804 17 (A)--O -0.29148 1.99415 18 (A)--O -0.25186 1.28572 19 (A)--V -0.00033 1.87167 20 (A)--V 0.05489 1.70759 21 (A)--V 0.11789 1.28042 22 (A)--V 0.13627 1.22756 23 (A)--V 0.13990 1.37229 24 (A)--V 0.17638 1.61097 25 (A)--V 0.20191 1.99611 26 (A)--V 0.28888 1.97023 27 (A)--V 0.33908 1.27319 28 (A)--V 0.42128 2.58042 29 (A)--V 0.49434 1.74249 30 (A)--V 0.51462 1.99627 31 (A)--V 0.56090 2.89821 32 (A)--V 0.56657 1.95836 33 (A)--V 0.59933 2.60856 34 (A)--V 0.61747 2.14582 35 (A)--V 0.61945 1.81264 36 (A)--V 0.65461 2.95433 37 (A)--V 0.69010 2.23337 38 (A)--V 0.78843 2.42560 39 (A)--V 0.80614 2.23162 40 (A)--V 0.81707 2.73230 41 (A)--V 0.82291 2.67357 42 (A)--V 0.88674 2.41827 43 (A)--V 0.93647 2.72476 44 (A)--V 0.96374 3.50051 45 (A)--V 0.97936 2.43543 46 (A)--V 1.00787 2.44423 47 (A)--V 1.04575 2.54266 48 (A)--V 1.20575 2.59967 49 (A)--V 1.32742 2.49983 50 (A)--V 1.35770 2.81878 51 (A)--V 1.36899 2.54234 52 (A)--V 1.38219 2.53618 53 (A)--V 1.49259 2.73476 54 (A)--V 1.55286 2.78438 55 (A)--V 1.55599 2.87442 56 (A)--V 1.56787 2.79780 57 (A)--V 1.64682 2.79848 58 (A)--V 1.83762 3.34772 59 (A)--V 1.90939 3.55909 60 (A)--V 1.99186 3.77822 61 (A)--V 2.05379 3.63514 62 (A)--V 2.12752 3.87852 63 (A)--V 2.19081 3.41764 64 (A)--V 2.24435 3.92994 65 (A)--V 2.25912 3.51619 66 (A)--V 2.29090 3.75456 67 (A)--V 2.37702 3.61399 68 (A)--V 2.40075 3.65578 69 (A)--V 2.55612 4.36808 70 (A)--V 2.60052 3.87206 71 (A)--V 2.61388 4.48793 72 (A)--V 2.70667 4.77160 73 (A)--V 2.81331 4.63552 74 (A)--V 2.90631 4.65142 75 (A)--V 2.94305 4.65664 76 (A)--V 3.08882 4.87868 77 (A)--V 3.94108 10.61612 78 (A)--V 3.95180 10.42887 79 (A)--V 4.12931 10.26268 80 (A)--V 4.20363 10.02853 81 (A)--V 4.34598 10.10775 Total kinetic energy from orbitals= 2.438489196921D+02 Exact polarizability: 44.136 0.345 38.686 0.000 -0.001 16.766 Approx polarizability: 66.812 -0.059 71.276 0.002 -0.003 24.951 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000029070 -0.000050447 -0.000393776 2 6 0.000497994 0.000024316 0.000347735 3 6 0.000026168 0.000004541 -0.000201727 4 7 -0.000262571 -0.000036087 0.000303798 5 6 -0.000153821 0.000055962 0.000016067 6 1 -0.000067366 0.000002091 -0.000120659 7 1 0.000040809 -0.000000715 0.000064780 8 1 -0.000052143 0.000000339 -0.000016218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497994 RMS 0.000181072 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000029( 1) -0.000050( 9) -0.000394( 17) 2 C 0.000498( 2) 0.000024( 10) 0.000348( 18) 3 C 0.000026( 3) 0.000005( 11) -0.000202( 19) 4 N -0.000263( 4) -0.000036( 12) 0.000304( 20) 5 C -0.000154( 5) 0.000056( 13) 0.000016( 21) 6 H -0.000067( 6) 0.000002( 14) -0.000121( 22) 7 H 0.000041( 7) -0.000001( 15) 0.000065( 23) 8 H -0.000052( 8) 0.000000( 16) -0.000016( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000497994 RMS 0.000181072 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.0217640715 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 163.0217640715 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -246.070532881 A.U. after 10 cycles Convg = 0.6070D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 33.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23252 -14.33557 -10.27585 -10.24712 -10.21648 Alpha occ. eigenvalues -- -1.13495 -0.92160 -0.76758 -0.62716 -0.60212 Alpha occ. eigenvalues -- -0.54555 -0.47157 -0.46164 -0.42904 -0.39972 Alpha occ. eigenvalues -- -0.32191 -0.29208 -0.25104 Alpha virt. eigenvalues -- -0.00044 0.05566 0.11624 0.13838 0.14329 Alpha virt. eigenvalues -- 0.17739 0.20169 0.28842 0.33954 0.42191 Alpha virt. eigenvalues -- 0.49667 0.51470 0.56100 0.56652 0.60028 Alpha virt. eigenvalues -- 0.61967 0.61979 0.65464 0.68905 0.78699 Alpha virt. eigenvalues -- 0.80626 0.81634 0.82548 0.88707 0.93619 Alpha virt. eigenvalues -- 0.96335 0.97894 1.01058 1.04629 1.20598 Alpha virt. eigenvalues -- 1.32776 1.35740 1.36884 1.38279 1.49204 Alpha virt. eigenvalues -- 1.55293 1.55620 1.56810 1.64678 1.83787 Alpha virt. eigenvalues -- 1.90969 1.99270 2.05466 2.12751 2.19087 Alpha virt. eigenvalues -- 2.24479 2.26009 2.29082 2.37753 2.40036 Alpha virt. eigenvalues -- 2.55594 2.60049 2.61371 2.70790 2.81312 Alpha virt. eigenvalues -- 2.90707 2.94243 3.08921 3.94088 3.95141 Alpha virt. eigenvalues -- 4.13004 4.20308 4.34751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.975218 0.302219 -0.054903 -0.079585 0.318449 -0.035732 2 C 0.302219 4.872969 0.593511 -0.057650 -0.102699 0.368211 3 C -0.054903 0.593511 4.840163 0.413713 -0.105347 -0.035823 4 N -0.079585 -0.057650 0.413713 6.676074 0.529051 0.004257 5 C 0.318449 -0.102699 -0.105347 0.529051 4.715689 0.005401 6 H -0.035732 0.368211 -0.035823 0.004257 0.005401 0.515634 7 H 0.002820 -0.047857 0.377146 -0.039087 0.007544 0.000819 8 H -0.044140 0.005000 0.006197 -0.043130 0.381928 -0.000136 7 8 1 O 0.002820 -0.044140 2 C -0.047857 0.005000 3 C 0.377146 0.006197 4 N -0.039087 -0.043130 5 C 0.007544 0.381928 6 H 0.000819 -0.000136 7 H 0.535841 -0.000143 8 H -0.000143 0.528344 Mulliken atomic charges: 1 1 O -0.384345 2 C 0.066295 3 C -0.034657 4 N -0.403642 5 C 0.249984 6 H 0.177368 7 H 0.162918 8 H 0.166080 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.384345 2 C 0.243663 3 C 0.128261 4 N -0.403642 5 C 0.416064 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.422447 2 C 0.135478 3 C 0.089481 4 N -0.384286 5 C 0.343284 6 H 0.095333 7 H 0.071980 8 H 0.071177 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.422447 2 C 0.230811 3 C 0.161462 4 N -0.384286 5 C 0.414461 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 270.3640 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9940 Y= -1.3155 Z= 0.0003 Tot= 1.6488 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3284 YY= -30.8261 ZZ= -29.2833 XY= -0.8516 XZ= 0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1508 YY= -3.3468 ZZ= -1.8040 XY= -0.8516 XZ= 0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8716 YYY= -8.2413 ZZZ= -0.0008 XYY= -7.5863 XXY= -2.8832 XXZ= 0.0006 XZZ= 1.4441 YZZ= -1.7043 YYZ= 0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -140.5095 YYYY= -159.4913 ZZZZ= -26.9744 XXXY= -2.3028 XXXZ= -0.0001 YYYX= -4.3889 YYYZ= 0.0003 ZZZX= -0.0001 ZZZY= 0.0003 XXYY= -46.5351 XXZZ= -34.7477 YYZZ= -30.6497 XXYZ= -0.0002 YYXZ= 0.0001 ZZXY= -0.7290 N-N= 1.630217640715D+02 E-N=-8.998650946137D+02 KE= 2.438491317354D+02 Exact polarizability: 44.191 0.329 38.606 0.000 -0.001 16.768 Approx polarizability: 66.926 -0.081 71.159 0.002 -0.003 24.954 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001099002 -0.000289520 0.000050400 2 6 -0.000490944 0.000693831 -0.000024359 3 6 -0.000228464 0.000172220 -0.000004531 4 7 0.000336159 -0.000182367 0.000036054 5 6 -0.000635992 -0.000228843 -0.000055651 6 1 -0.000010608 -0.000014759 -0.000002076 7 1 -0.000054030 -0.000055032 0.000000698 8 1 -0.000015125 -0.000095530 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099002 RMS 0.000336787 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.0217640715 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 163.0217640715 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -246.069370135 A.U. after 10 cycles Convg = 0.6350D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 33.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23228 -14.33452 -10.27409 -10.24999 -10.21983 Alpha occ. eigenvalues -- -1.13485 -0.92135 -0.76878 -0.62852 -0.60226 Alpha occ. eigenvalues -- -0.54665 -0.47137 -0.46343 -0.42965 -0.40074 Alpha occ. eigenvalues -- -0.32174 -0.29089 -0.25269 Alpha virt. eigenvalues -- -0.00029 0.05416 0.11731 0.13507 0.13699 Alpha virt. eigenvalues -- 0.17599 0.20219 0.28925 0.33869 0.42064 Alpha virt. eigenvalues -- 0.49198 0.51434 0.56077 0.56679 0.59839 Alpha virt. eigenvalues -- 0.61525 0.61905 0.65458 0.69120 0.78958 Alpha virt. eigenvalues -- 0.80582 0.81778 0.82054 0.88664 0.93681 Alpha virt. eigenvalues -- 0.96412 0.97969 1.00524 1.04521 1.20553 Alpha virt. eigenvalues -- 1.32704 1.35798 1.36910 1.38160 1.49313 Alpha virt. eigenvalues -- 1.55277 1.55577 1.56764 1.64686 1.83734 Alpha virt. eigenvalues -- 1.90906 1.99101 2.05291 2.12751 2.19073 Alpha virt. eigenvalues -- 2.24390 2.25812 2.29097 2.37650 2.40113 Alpha virt. eigenvalues -- 2.55628 2.60055 2.61403 2.70542 2.81349 Alpha virt. eigenvalues -- 2.90553 2.94365 3.08843 3.94125 3.95217 Alpha virt. eigenvalues -- 4.12851 4.20423 4.34443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.970013 0.304333 -0.056610 -0.078074 0.317458 -0.036431 2 C 0.304333 4.882833 0.586429 -0.058158 -0.102509 0.367104 3 C -0.056610 0.586429 4.850077 0.413629 -0.103560 -0.038096 4 N -0.078074 -0.058158 0.413629 6.669874 0.529577 0.004318 5 C 0.317458 -0.102509 -0.103560 0.529577 4.709894 0.005525 6 H -0.036431 0.367104 -0.038096 0.004318 0.005525 0.534802 7 H 0.002879 -0.051288 0.376053 -0.039937 0.007748 0.000940 8 H -0.042399 0.004906 0.006098 -0.041356 0.382859 -0.000134 7 8 1 O 0.002879 -0.042399 2 C -0.051288 0.004906 3 C 0.376053 0.006098 4 N -0.039937 -0.041356 5 C 0.007748 0.382859 6 H 0.000940 -0.000134 7 H 0.556535 -0.000141 8 H -0.000141 0.503647 Mulliken atomic charges: 1 1 O -0.381168 2 C 0.066351 3 C -0.034021 4 N -0.399873 5 C 0.253010 6 H 0.161971 7 H 0.147210 8 H 0.186520 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.381168 2 C 0.228322 3 C 0.113190 4 N -0.399873 5 C 0.439530 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.420880 2 C 0.130478 3 C 0.097682 4 N -0.390118 5 C 0.352110 6 H 0.083417 7 H 0.059604 8 H 0.087706 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.420880 2 C 0.213895 3 C 0.157287 4 N -0.390118 5 C 0.439816 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 270.4422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5701 Y= -1.3122 Z= 0.0003 Tot= 1.4307 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3143 YY= -30.9410 ZZ= -29.2878 XY= -0.8479 XZ= 0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2000 YY= -3.4267 ZZ= -1.7734 XY= -0.8479 XZ= 0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8176 YYY= -8.2316 ZZZ= -0.0007 XYY= -7.0205 XXY= -2.8916 XXZ= 0.0007 XZZ= 1.6616 YZZ= -1.6995 YYZ= 0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.9726 YYYY= -160.0235 ZZZZ= -26.9882 XXXY= -2.3166 XXXZ= 0.0001 YYYX= -4.3166 YYYZ= 0.0004 ZZZX= -0.0001 ZZZY= 0.0004 XXYY= -47.1458 XXZZ= -34.7358 YYZZ= -30.7071 XXYZ= -0.0002 YYXZ= 0.0001 ZZXY= -0.7295 N-N= 1.630217640715D+02 E-N=-8.998425198350D+02 KE= 2.438486999318D+02 Exact polarizability: 44.085 0.362 38.766 0.000 -0.001 16.764 Approx polarizability: 66.719 -0.031 71.395 0.001 -0.003 24.948 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000379469 -0.000034573 0.000050483 2 6 0.000170307 0.000467404 -0.000024293 3 6 0.000643319 -0.000244503 -0.000004558 4 7 -0.001109336 -0.000089874 0.000036130 5 6 0.000515200 -0.000063276 -0.000056241 6 1 0.000173811 -0.000203680 -0.000002104 7 1 -0.000060012 0.000185294 0.000000731 8 1 0.000046179 -0.000016793 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109336 RMS 0.000322369 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.0217640715 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 163.0217640715 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -246.070918604 A.U. after 10 cycles Convg = 0.2817D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 33.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23184 -14.33609 -10.27529 -10.24835 -10.21880 Alpha occ. eigenvalues -- -1.13441 -0.92213 -0.76812 -0.62797 -0.60229 Alpha occ. eigenvalues -- -0.54617 -0.47105 -0.46186 -0.43040 -0.39959 Alpha occ. eigenvalues -- -0.32241 -0.29326 -0.25201 Alpha virt. eigenvalues -- -0.00033 0.05410 0.11893 0.13586 0.14000 Alpha virt. eigenvalues -- 0.17608 0.20172 0.28780 0.33904 0.42095 Alpha virt. eigenvalues -- 0.49401 0.51460 0.56183 0.56656 0.59901 Alpha virt. eigenvalues -- 0.61687 0.61886 0.65358 0.68972 0.78791 Alpha virt. eigenvalues -- 0.80407 0.81495 0.82229 0.88611 0.93563 Alpha virt. eigenvalues -- 0.96521 0.98196 1.00810 1.04590 1.20431 Alpha virt. eigenvalues -- 1.32730 1.35856 1.36907 1.38181 1.49233 Alpha virt. eigenvalues -- 1.55268 1.55561 1.56767 1.64758 1.83722 Alpha virt. eigenvalues -- 1.90935 1.99157 2.05362 2.12738 2.19068 Alpha virt. eigenvalues -- 2.24382 2.25885 2.29060 2.37701 2.40037 Alpha virt. eigenvalues -- 2.55496 2.60024 2.61460 2.70643 2.81295 Alpha virt. eigenvalues -- 2.90621 2.94272 3.08874 3.94091 3.95164 Alpha virt. eigenvalues -- 4.12919 4.20346 4.34568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.962052 0.304248 -0.054961 -0.079262 0.320882 -0.035306 2 C 0.304248 4.869452 0.591941 -0.058391 -0.101285 0.368771 3 C -0.054961 0.591941 4.847967 0.413391 -0.105817 -0.037307 4 N -0.079262 -0.058391 0.413391 6.683091 0.529239 0.004244 5 C 0.320882 -0.101285 -0.105817 0.529239 4.708735 0.005391 6 H -0.035306 0.368771 -0.037307 0.004244 0.005391 0.516892 7 H 0.002898 -0.049138 0.375612 -0.040312 0.007642 0.000867 8 H -0.042663 0.005019 0.006031 -0.042699 0.382732 -0.000133 7 8 1 O 0.002898 -0.042663 2 C -0.049138 0.005019 3 C 0.375612 0.006031 4 N -0.040312 -0.042699 5 C 0.007642 0.382732 6 H 0.000867 -0.000133 7 H 0.554185 -0.000145 8 H -0.000145 0.514659 Mulliken atomic charges: 1 1 O -0.377887 2 C 0.069385 3 C -0.036856 4 N -0.409300 5 C 0.252483 6 H 0.176581 7 H 0.148393 8 H 0.177201 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.377887 2 C 0.245966 3 C 0.111537 4 N -0.409300 5 C 0.429683 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.415412 2 C 0.137166 3 C 0.088627 4 N -0.393363 5 C 0.347300 6 H 0.094815 7 H 0.060629 8 H 0.080238 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.415412 2 C 0.231981 3 C 0.149255 4 N -0.393363 5 C 0.427538 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 270.4180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7834 Y= -1.4997 Z= 0.0004 Tot= 1.6919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3053 YY= -30.9189 ZZ= -29.2863 XY= -0.7737 XZ= 0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1982 YY= -3.4154 ZZ= -1.7828 XY= -0.7737 XZ= 0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8659 YYY= -8.8102 ZZZ= -0.0007 XYY= -7.3218 XXY= -3.2105 XXZ= 0.0007 XZZ= 1.5517 YZZ= -1.7973 YYZ= 0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -140.1287 YYYY= -159.9612 ZZZZ= -26.9807 XXXY= -1.9367 XXXZ= 0.0000 YYYX= -4.0690 YYYZ= 0.0004 ZZZX= -0.0001 ZZZY= 0.0004 XXYY= -46.8659 XXZZ= -34.7298 YYZZ= -30.7019 XXYZ= -0.0002 YYXZ= 0.0001 ZZXY= -0.6843 N-N= 1.630217640715D+02 E-N=-8.998464384824D+02 KE= 2.438463493096D+02 Exact polarizability: 44.117 0.265 38.677 0.000 -0.001 16.760 Approx polarizability: 66.791 -0.171 71.234 0.002 -0.003 24.937 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000064427 0.001272210 0.000050707 2 6 0.000145102 0.000046217 -0.000024465 3 6 0.000282152 -0.000279049 -0.000004540 4 7 -0.000391564 0.000803583 0.000036064 5 6 -0.000054278 -0.001390846 -0.000056089 6 1 0.000127856 -0.000205009 -0.000002057 7 1 -0.000144732 -0.000048058 0.000000702 8 1 -0.000028964 -0.000199048 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001390846 RMS 0.000441094 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.0217640715 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 163.0217640715 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -246.068964956 A.U. after 10 cycles Convg = 0.2270D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 33.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23295 -14.33400 -10.27464 -10.24875 -10.21750 Alpha occ. eigenvalues -- -1.13538 -0.92081 -0.76821 -0.62770 -0.60207 Alpha occ. eigenvalues -- -0.54600 -0.47188 -0.46317 -0.42837 -0.40088 Alpha occ. eigenvalues -- -0.32122 -0.28970 -0.25172 Alpha virt. eigenvalues -- -0.00035 0.05568 0.11647 0.13439 0.14219 Alpha virt. eigenvalues -- 0.17682 0.20214 0.28996 0.33909 0.42160 Alpha virt. eigenvalues -- 0.49468 0.51461 0.55994 0.56653 0.59949 Alpha virt. eigenvalues -- 0.61811 0.62022 0.65561 0.69050 0.78868 Alpha virt. eigenvalues -- 0.80808 0.81918 0.82384 0.88747 0.93728 Alpha virt. eigenvalues -- 0.96226 0.97667 1.00771 1.04563 1.20717 Alpha virt. eigenvalues -- 1.32752 1.35682 1.36889 1.38257 1.49285 Alpha virt. eigenvalues -- 1.55303 1.55638 1.56807 1.64607 1.83800 Alpha virt. eigenvalues -- 1.90942 1.99214 2.05394 2.12766 2.19092 Alpha virt. eigenvalues -- 2.24486 2.25938 2.29119 2.37698 2.40117 Alpha virt. eigenvalues -- 2.55726 2.60080 2.61315 2.70690 2.81365 Alpha virt. eigenvalues -- 2.90638 2.94338 3.08890 3.94092 3.95225 Alpha virt. eigenvalues -- 4.12941 4.20379 4.34627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.983257 0.302317 -0.056553 -0.078388 0.314963 -0.036874 2 C 0.302317 4.886346 0.587938 -0.057403 -0.103933 0.366550 3 C -0.056553 0.587938 4.842221 0.413954 -0.103058 -0.036567 4 N -0.078388 -0.057403 0.413954 6.662978 0.529295 0.004331 5 C 0.314963 -0.103933 -0.103058 0.529295 4.716868 0.005538 6 H -0.036874 0.366550 -0.036567 0.004331 0.005538 0.533504 7 H 0.002801 -0.049947 0.377621 -0.038731 0.007652 0.000890 8 H -0.043871 0.004889 0.006267 -0.041775 0.382246 -0.000137 7 8 1 O 0.002801 -0.043871 2 C -0.049947 0.004889 3 C 0.377621 0.006267 4 N -0.038731 -0.041775 5 C 0.007652 0.382246 6 H 0.000890 -0.000137 7 H 0.538104 -0.000139 8 H -0.000139 0.516970 Mulliken atomic charges: 1 1 O -0.387651 2 C 0.063244 3 C -0.031823 4 N -0.394262 5 C 0.250429 6 H 0.162765 7 H 0.161749 8 H 0.175549 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.387651 2 C 0.226009 3 C 0.129926 4 N -0.394262 5 C 0.425978 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.428071 2 C 0.128811 3 C 0.098573 4 N -0.381173 5 C 0.348215 6 H 0.083938 7 H 0.070968 8 H 0.078738 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.428071 2 C 0.212749 3 C 0.169541 4 N -0.381173 5 C 0.426953 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 270.3870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7801 Y= -1.1280 Z= 0.0003 Tot= 1.3715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3352 YY= -30.8489 ZZ= -29.2847 XY= -0.9261 XZ= 0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1544 YY= -3.3593 ZZ= -1.7951 XY= -0.9261 XZ= 0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8286 YYY= -7.6630 ZZZ= -0.0008 XYY= -7.2850 XXY= -2.5645 XXZ= 0.0006 XZZ= 1.5547 YZZ= -1.6066 YYZ= 0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -140.3291 YYYY= -159.5575 ZZZZ= -26.9819 XXXY= -2.6842 XXXZ= 0.0000 YYYX= -4.6376 YYYZ= 0.0003 ZZZX= -0.0001 ZZZY= 0.0003 XXYY= -46.8140 XXZZ= -34.7525 YYZZ= -30.6551 XXYZ= -0.0002 YYXZ= 0.0001 ZZXY= -0.7744 N-N= 1.630217640715D+02 E-N=-8.998613568528D+02 KE= 2.438514613810D+02 Exact polarizability: 44.150 0.425 38.695 0.000 -0.001 16.772 Approx polarizability: 66.834 0.052 71.319 0.002 -0.003 24.965 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000662630 -0.001619566 0.000050179 2 6 -0.000462453 0.001116690 -0.000024186 3 6 0.000112236 0.000202457 -0.000004548 4 7 -0.000346424 -0.001066310 0.000036129 5 6 -0.000080823 0.001115201 -0.000055826 6 1 0.000045489 -0.000020312 -0.000002123 7 1 0.000042343 0.000183486 0.000000727 8 1 0.000027001 0.000088354 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619566 RMS 0.000545351 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.0217640715 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 163.0217640715 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -246.069902385 A.U. after 8 cycles Convg = 0.5803D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 33.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23239 -14.33504 -10.27496 -10.24855 -10.21814 Alpha occ. eigenvalues -- -1.13489 -0.92147 -0.76816 -0.62783 -0.60217 Alpha occ. eigenvalues -- -0.54608 -0.47146 -0.46251 -0.42938 -0.40025 Alpha occ. eigenvalues -- -0.32181 -0.29148 -0.25186 Alpha virt. eigenvalues -- -0.00034 0.05489 0.11789 0.13627 0.13990 Alpha virt. eigenvalues -- 0.17637 0.20191 0.28888 0.33907 0.42128 Alpha virt. eigenvalues -- 0.49427 0.51468 0.56091 0.56652 0.59930 Alpha virt. eigenvalues -- 0.61743 0.61956 0.65461 0.69010 0.78843 Alpha virt. eigenvalues -- 0.80611 0.81709 0.82291 0.88674 0.93647 Alpha virt. eigenvalues -- 0.96372 0.97938 1.00787 1.04575 1.20575 Alpha virt. eigenvalues -- 1.32742 1.35770 1.36899 1.38219 1.49259 Alpha virt. eigenvalues -- 1.55286 1.55599 1.56787 1.64683 1.83762 Alpha virt. eigenvalues -- 1.90938 1.99186 2.05379 2.12752 2.19081 Alpha virt. eigenvalues -- 2.24434 2.25912 2.29090 2.37702 2.40075 Alpha virt. eigenvalues -- 2.55612 2.60052 2.61388 2.70667 2.81331 Alpha virt. eigenvalues -- 2.90631 2.94304 3.08882 3.94107 3.95180 Alpha virt. eigenvalues -- 4.12930 4.20363 4.34597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.972636 0.303278 -0.055758 -0.078821 0.317932 -0.036082 2 C 0.303278 4.877860 0.589980 -0.057897 -0.102627 0.367715 3 C -0.055758 0.589980 4.845063 0.413667 -0.104440 -0.036947 4 N -0.078821 -0.057897 0.413667 6.672998 0.529285 0.004287 5 C 0.317932 -0.102627 -0.104440 0.529285 4.712805 0.005463 6 H -0.036082 0.367715 -0.036947 0.004287 0.005463 0.525111 7 H 0.002849 -0.049550 0.376660 -0.039512 0.007647 0.000878 8 H -0.043265 0.004954 0.006148 -0.042235 0.382493 -0.000135 7 8 1 O 0.002849 -0.043265 2 C -0.049550 0.004954 3 C 0.376660 0.006148 4 N -0.039512 -0.042235 5 C 0.007647 0.382493 6 H 0.000878 -0.000135 7 H 0.546069 -0.000142 8 H -0.000142 0.515808 Mulliken atomic charges: 1 1 O -0.382769 2 C 0.066287 3 C -0.034374 4 N -0.401771 5 C 0.251443 6 H 0.169708 7 H 0.155102 8 H 0.176374 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.382769 2 C 0.235995 3 C 0.120728 4 N -0.401771 5 C 0.427818 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.421730 2 C 0.132965 3 C 0.093567 4 N -0.387237 5 C 0.347720 6 H 0.089404 7 H 0.065820 8 H 0.079491 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.421730 2 C 0.222369 3 C 0.159387 4 N -0.387237 5 C 0.427211 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 270.4018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7819 Y= -1.3138 Z= -0.0802 Tot= 1.5310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3198 YY= -30.8833 ZZ= -29.2856 XY= -0.8498 XZ= 0.0042 YZ= -0.0095 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1764 YY= -3.3871 ZZ= -1.7893 XY= -0.8498 XZ= 0.0042 YZ= -0.0095 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8460 YYY= -8.2365 ZZZ= -0.0970 XYY= -7.3043 XXY= -2.8876 XXZ= -0.0993 XZZ= 1.5530 YZZ= -1.7019 YYZ= -0.0844 XYZ= -0.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -140.2256 YYYY= -159.7555 ZZZZ= -26.9814 XXXY= -2.3103 XXXZ= 0.0019 YYYX= -4.3530 YYYZ= -0.0315 ZZZX= 0.0076 ZZZY= -0.0099 XXYY= -46.8376 XXZZ= -34.7410 YYZZ= -30.6782 XXYZ= -0.0066 YYXZ= 0.0144 ZZXY= -0.7293 N-N= 1.630217640715D+02 E-N=-8.998539760040D+02 KE= 2.438489022856D+02 Exact polarizability: 44.133 0.345 38.685 0.002 -0.007 16.766 Approx polarizability: 66.812 -0.059 71.276 0.004 -0.024 24.951 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000360095 -0.000159989 0.000256059 2 6 -0.000158448 0.000584992 0.000087721 3 6 0.000198893 -0.000042587 0.000141650 4 7 -0.000375172 -0.000143786 0.000573680 5 6 -0.000066250 -0.000140168 -0.000198685 6 1 0.000090154 -0.000104613 -0.000324301 7 1 -0.000047863 0.000060760 -0.000259591 8 1 -0.000001409 -0.000054608 -0.000276531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584992 RMS 0.000249031 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.0217640715 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 163.0217640715 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -246.069902899 A.U. after 8 cycles Convg = 0.5694D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 33.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23239 -14.33504 -10.27497 -10.24854 -10.21814 Alpha occ. eigenvalues -- -1.13489 -0.92147 -0.76816 -0.62783 -0.60217 Alpha occ. eigenvalues -- -0.54608 -0.47146 -0.46251 -0.42938 -0.40025 Alpha occ. eigenvalues -- -0.32181 -0.29148 -0.25186 Alpha virt. eigenvalues -- -0.00034 0.05489 0.11789 0.13627 0.13990 Alpha virt. eigenvalues -- 0.17637 0.20191 0.28888 0.33907 0.42128 Alpha virt. eigenvalues -- 0.49427 0.51468 0.56091 0.56652 0.59930 Alpha virt. eigenvalues -- 0.61743 0.61956 0.65461 0.69010 0.78843 Alpha virt. eigenvalues -- 0.80611 0.81709 0.82291 0.88674 0.93647 Alpha virt. eigenvalues -- 0.96372 0.97938 1.00787 1.04575 1.20575 Alpha virt. eigenvalues -- 1.32742 1.35769 1.36900 1.38219 1.49259 Alpha virt. eigenvalues -- 1.55286 1.55599 1.56787 1.64683 1.83762 Alpha virt. eigenvalues -- 1.90938 1.99186 2.05379 2.12752 2.19081 Alpha virt. eigenvalues -- 2.24435 2.25912 2.29090 2.37702 2.40075 Alpha virt. eigenvalues -- 2.55612 2.60052 2.61388 2.70667 2.81331 Alpha virt. eigenvalues -- 2.90631 2.94304 3.08882 3.94107 3.95180 Alpha virt. eigenvalues -- 4.12930 4.20363 4.34597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.972639 0.303278 -0.055758 -0.078821 0.317932 -0.036082 2 C 0.303278 4.877858 0.589980 -0.057897 -0.102627 0.367716 3 C -0.055758 0.589980 4.845063 0.413668 -0.104440 -0.036947 4 N -0.078821 -0.057897 0.413668 6.672999 0.529286 0.004287 5 C 0.317932 -0.102627 -0.104440 0.529286 4.712797 0.005463 6 H -0.036082 0.367716 -0.036947 0.004287 0.005463 0.525111 7 H 0.002849 -0.049550 0.376660 -0.039512 0.007647 0.000878 8 H -0.043265 0.004954 0.006148 -0.042236 0.382494 -0.000135 7 8 1 O 0.002849 -0.043265 2 C -0.049550 0.004954 3 C 0.376660 0.006148 4 N -0.039512 -0.042236 5 C 0.007647 0.382494 6 H 0.000878 -0.000135 7 H 0.546069 -0.000142 8 H -0.000142 0.515809 Mulliken atomic charges: 1 1 O -0.382772 2 C 0.066288 3 C -0.034374 4 N -0.401775 5 C 0.251449 6 H 0.169708 7 H 0.155102 8 H 0.176374 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.382772 2 C 0.235996 3 C 0.120728 4 N -0.401775 5 C 0.427822 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.421733 2 C 0.132966 3 C 0.093566 4 N -0.387240 5 C 0.347725 6 H 0.089404 7 H 0.065820 8 H 0.079491 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.421733 2 C 0.222370 3 C 0.159387 4 N -0.387240 5 C 0.427216 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 270.4018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7819 Y= -1.3139 Z= 0.0809 Tot= 1.5311 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3198 YY= -30.8833 ZZ= -29.2856 XY= -0.8498 XZ= -0.0038 YZ= 0.0092 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1764 YY= -3.3871 ZZ= -1.7893 XY= -0.8498 XZ= -0.0038 YZ= 0.0092 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8460 YYY= -8.2365 ZZZ= 0.0955 XYY= -7.3043 XXY= -2.8876 XXZ= 0.1006 XZZ= 1.5530 YZZ= -1.7020 YYZ= 0.0846 XYZ= 0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -140.2255 YYYY= -159.7556 ZZZZ= -26.9814 XXXY= -2.3103 XXXZ= -0.0019 YYYX= -4.3530 YYYZ= 0.0322 ZZZX= -0.0078 ZZZY= 0.0106 XXYY= -46.8376 XXZZ= -34.7410 YYZZ= -30.6783 XXYZ= 0.0062 YYXZ= -0.0142 ZZXY= -0.7293 N-N= 1.630217640715D+02 E-N=-8.998539801887D+02 KE= 2.438489017846D+02 Exact polarizability: 44.133 0.345 38.685 -0.002 0.005 16.766 Approx polarizability: 66.812 -0.059 71.276 0.000 0.019 24.951 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000360210 -0.000159994 -0.000155172 2 6 -0.000158782 0.000585082 -0.000136373 3 6 0.000198818 -0.000042709 -0.000150738 4 7 -0.000375074 -0.000143934 -0.000501492 5 6 -0.000066063 -0.000139982 0.000086779 6 1 0.000090210 -0.000104617 0.000320121 7 1 -0.000047840 0.000060776 0.000261019 8 1 -0.000001480 -0.000054622 0.000275855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585082 RMS 0.000237063 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= 2.1416787757D-04 Isotropic polarizability= 33.20 Bohr**3. 1 2 3 1 0.441347D+02 2 0.345320D+00 0.386858D+02 3 0.432657D-03 -0.101735D-02 0.167661D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.6727096146D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 13 D= 4.2164475407D-04 Max difference in off-diagonal hyperpolarizabilities= 2.3368456386D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.279368D+02 K= 2 block: 1 2 1 -0.871957D+01 2 -0.422556D+02 -0.464349D+01 K= 3 block: 1 2 3 1 0.739765D-02 2 0.104752D-02 0.349826D-02 3 0.103936D+01 -0.339510D+01 0.342758D-02 Full mass-weighted force constant matrix: Low frequencies --- -19.7277 -13.8480 0.0009 0.0009 0.0011 13.3394 Low frequencies --- 626.8492 666.3825 754.1252 Diagonal vibrational polarizability: 0.7977711 2.4628104 3.6509446 Diagonal vibrational hyperpolarizability: 4.5935215 4.3169843 0.0022272 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 -- 626.8492 666.3825 754.1251 Red. masses -- 3.5262 3.0716 1.2706 Frc consts -- 0.8164 0.8036 0.4257 IR Inten -- 4.1383 23.1075 22.8227 Raman Activ -- 2.2136 0.2768 1.3494 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.24 0.00 0.00 0.12 0.00 0.00 -0.01 2 6 0.00 0.00 -0.29 0.00 0.00 0.01 0.00 0.00 0.14 3 6 0.00 0.00 0.22 0.00 0.00 -0.16 0.00 0.00 0.02 4 7 0.00 0.00 -0.09 0.00 0.00 0.27 0.00 0.00 -0.01 5 6 0.00 0.00 -0.10 0.00 0.00 -0.23 0.00 0.00 -0.05 6 1 0.00 0.00 -0.69 0.00 0.00 0.03 0.00 0.00 -0.92 7 1 0.00 0.00 0.42 0.00 0.00 -0.47 0.00 0.00 -0.28 8 1 0.00 0.00 -0.37 0.00 0.00 -0.78 0.00 0.00 0.23 4 5 6 A A A Frequencies -- 826.6782 864.8951 915.3194 Red. masses -- 1.4650 1.3371 6.8093 Frc consts -- 0.5899 0.5893 3.3612 IR Inten -- 20.0660 2.6969 19.6904 Raman Activ -- 0.2438 1.3590 2.6148 Depolar (P) -- 0.7500 0.7500 0.7383 Depolar (U) -- 0.8571 0.8571 0.8495 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.05 0.00 0.00 -0.01 0.18 -0.12 0.00 2 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 0.28 0.00 3 6 0.00 0.00 0.02 0.00 0.00 0.16 -0.25 0.28 0.00 4 7 0.00 0.00 -0.05 0.00 0.00 -0.01 -0.23 -0.34 0.00 5 6 0.00 0.00 0.18 0.00 0.00 -0.03 0.08 -0.11 0.00 6 1 0.00 0.00 -0.19 0.00 0.00 0.27 0.25 0.22 0.00 7 1 0.00 0.00 -0.26 0.00 0.00 -0.93 -0.11 0.47 0.00 8 1 0.00 0.00 -0.92 0.00 0.00 0.18 0.15 0.40 0.00 7 8 9 A A A Frequencies -- 927.2860 1082.1829 1110.4593 Red. masses -- 5.5418 2.2619 2.5387 Frc consts -- 2.8076 1.5607 1.8444 IR Inten -- 16.4090 35.3864 6.9913 Raman Activ -- 1.1186 5.6418 7.5547 Depolar (P) -- 0.5748 0.3838 0.7497 Depolar (U) -- 0.7300 0.5548 0.8570 Atom AN X Y Z X Y Z X Y Z 1 8 -0.05 0.42 0.00 -0.10 0.07 0.00 0.16 0.03 0.00 2 6 -0.15 -0.07 0.00 0.26 0.03 0.00 -0.07 -0.04 0.00 3 6 -0.07 -0.07 0.00 -0.06 0.03 0.00 0.04 0.09 0.00 4 7 0.00 -0.26 0.00 0.03 0.03 0.00 0.02 0.06 0.00 5 6 0.21 -0.07 0.00 -0.09 -0.10 0.00 -0.25 -0.14 0.00 6 1 0.33 -0.58 0.00 0.46 -0.15 0.00 0.41 -0.55 0.00 7 1 0.23 0.26 0.00 -0.43 -0.40 0.00 0.35 0.46 0.00 8 1 0.20 -0.25 0.00 -0.15 -0.54 0.00 -0.25 -0.08 0.00 10 11 12 A A A Frequencies -- 1131.4154 1178.1593 1284.5728 Red. masses -- 5.3558 1.9764 1.1808 Frc consts -- 4.0394 1.6163 1.1480 IR Inten -- 11.1202 20.9018 0.1883 Raman Activ -- 8.1385 8.6376 4.8643 Depolar (P) -- 0.2314 0.3211 0.5960 Depolar (U) -- 0.3758 0.4862 0.7469 Atom AN X Y Z X Y Z X Y Z 1 8 -0.11 0.09 0.00 0.15 0.11 0.00 0.05 0.00 0.00 2 6 0.20 -0.02 0.00 -0.07 0.09 0.00 0.03 -0.04 0.00 3 6 0.42 -0.04 0.00 0.04 -0.07 0.00 -0.06 -0.02 0.00 4 7 -0.30 -0.13 0.00 0.00 -0.04 0.00 -0.05 0.03 0.00 5 6 -0.14 0.02 0.00 -0.09 -0.11 0.00 0.03 0.03 0.00 6 1 -0.13 0.36 0.00 -0.47 0.52 0.00 -0.27 0.27 0.00 7 1 0.62 0.16 0.00 -0.36 -0.54 0.00 0.25 0.34 0.00 8 1 -0.14 0.24 0.00 -0.09 -0.10 0.00 -0.06 -0.81 0.00 13 14 15 A A A Frequencies -- 1372.1817 1544.5864 1593.1751 Red. masses -- 2.4097 4.1658 5.1433 Frc consts -- 2.6732 5.8556 7.6916 IR Inten -- 4.5588 25.8551 13.1112 Raman Activ -- 11.4931 27.0971 0.4609 Depolar (P) -- 0.2328 0.2016 0.2298 Depolar (U) -- 0.3777 0.3355 0.3737 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 -0.06 0.00 0.02 -0.07 0.00 -0.03 0.00 0.00 2 6 -0.14 0.04 0.00 -0.07 0.30 0.00 0.01 0.27 0.00 3 6 0.16 0.12 0.00 0.03 -0.23 0.00 -0.06 -0.32 0.00 4 7 -0.17 0.06 0.00 0.07 -0.16 0.00 -0.12 0.25 0.00 5 6 0.14 -0.02 0.00 -0.12 0.28 0.00 0.13 -0.29 0.00 6 1 0.29 -0.43 0.00 0.55 -0.28 0.00 0.35 0.01 0.00 7 1 -0.35 -0.46 0.00 0.20 -0.12 0.00 0.53 0.29 0.00 8 1 0.10 -0.51 0.00 -0.24 -0.47 0.00 0.25 0.31 0.00 16 17 18 A A A Frequencies -- 3283.4984 3300.5877 3322.7755 Red. masses -- 1.0932 1.0978 1.1062 Frc consts -- 6.9442 7.0465 7.1962 IR Inten -- 3.3241 0.4151 0.6608 Raman Activ -- 66.3118 73.9833 106.5781 Depolar (P) -- 0.5023 0.3118 0.1567 Depolar (U) -- 0.6687 0.4754 0.2709 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.01 0.00 0.01 0.01 0.00 -0.06 -0.06 0.00 3 6 -0.06 0.06 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.09 -0.01 0.00 0.01 0.00 0.00 6 1 -0.21 -0.20 0.00 -0.09 -0.08 0.00 0.68 0.66 0.00 7 1 0.72 -0.63 0.00 0.01 -0.01 0.00 0.21 -0.19 0.00 8 1 0.05 -0.01 0.00 -0.98 0.12 0.00 -0.11 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 69.02146 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 179.11827 187.20599 366.32426 X 0.12666 0.99195 0.00000 Y 0.99195 -0.12666 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.48356 0.46267 0.23644 Rotational constants (GHZ): 10.07570 9.64040 4.92662 Zero-point vibrational energy 154229.3 (Joules/Mol) 36.86169 (Kcal/Mol) Vibrational temperatures: 901.90 958.77 1085.02 1189.40 1244.39 (Kelvin) 1316.94 1334.16 1557.02 1597.70 1627.85 1695.11 1848.21 1974.26 2222.31 2292.22 4724.22 4748.80 4780.73 Zero-point correction= 0.058743 (Hartree/Particle) Thermal correction to Energy= 0.062292 Thermal correction to Enthalpy= 0.063236 Thermal correction to Gibbs Free Energy= 0.032573 Sum of electronic and zero-point Energies= -246.011130 Sum of electronic and thermal Energies= -246.007581 Sum of electronic and thermal Enthalpies= -246.006637 Sum of electronic and thermal Free Energies= -246.037299 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.089 12.093 64.535 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.613 Rotational 0.889 2.981 24.022 Vibrational 37.311 6.131 1.900 Q Log10(Q) Ln(Q) Total Bot 0.104081D-14 -14.982627 -34.498775 Total V=0 0.108931D+13 12.037151 27.716564 Vib (Bot) 0.116394D-26 -26.934068 -62.017983 Vib (V=0) 0.121818D+01 0.085710 0.197355 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.225388D+08 7.352931 16.930750 Rotational 0.396743D+05 4.598509 10.588458 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000029070 -0.000050447 -0.000393776 2 6 0.000497994 0.000024316 0.000347735 3 6 0.000026168 0.000004541 -0.000201727 4 7 -0.000262571 -0.000036087 0.000303798 5 6 -0.000153821 0.000055962 0.000016067 6 1 -0.000067366 0.000002091 -0.000120659 7 1 0.000040809 -0.000000715 0.000064780 8 1 -0.000052143 0.000000339 -0.000016218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497994 RMS 0.000181072 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000029( 1) -0.000050( 9) -0.000394( 17) 2 C 0.000498( 2) 0.000024( 10) 0.000348( 18) 3 C 0.000026( 3) 0.000005( 11) -0.000202( 19) 4 N -0.000263( 4) -0.000036( 12) 0.000304( 20) 5 C -0.000154( 5) 0.000056( 13) 0.000016( 21) 6 H -0.000067( 6) 0.000002( 14) -0.000121( 22) 7 H 0.000041( 7) -0.000001( 15) 0.000065( 23) 8 H -0.000052( 8) 0.000000( 16) -0.000016( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000497994 RMS 0.000181072 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 --- 0.02919 0.03653 0.05346 0.06641 0.06655 Eigenvalues --- 0.13355 0.20978 0.21997 0.22507 0.25618 Eigenvalues --- 0.34521 0.57928 0.68427 0.76126 0.87030 Eigenvalues --- 1.01919 1.35378 1.42124 Angle between quadratic step and forces= 53.78 degrees. Linear search not attempted -- first point. TrRot= 0.000004 -0.000031 0.000118 0.000004 0.000022 0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.71849 -0.00003 0.00000 0.00001 -0.00002 -1.71851 Y1 0.00024 -0.00005 0.00000 -0.00025 -0.00029 -0.00005 Z1 -1.31500 -0.00039 0.00000 -0.00043 -0.00027 -1.31527 X2 -1.72820 0.00050 0.00000 0.00072 0.00076 -1.72745 Y2 -0.00006 0.00002 0.00000 0.00009 0.00005 -0.00001 Z2 1.27567 0.00035 0.00000 0.00049 0.00064 1.27631 X3 0.70854 0.00003 0.00000 0.00040 0.00045 0.70900 Y3 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 Z3 2.06803 -0.00020 0.00000 0.00019 0.00029 2.06832 X4 2.30301 -0.00026 0.00000 -0.00058 -0.00058 2.30243 Y4 0.00007 -0.00004 0.00000 -0.00014 -0.00016 -0.00009 Z4 -0.02563 0.00030 0.00000 0.00041 0.00048 -0.02515 X5 0.77203 -0.00015 0.00000 -0.00042 -0.00046 0.77158 Y5 -0.00027 0.00006 0.00000 0.00020 0.00018 -0.00009 Z5 -1.93256 0.00002 0.00000 0.00006 0.00017 -1.93239 X6 -3.55201 -0.00007 0.00000 -0.00051 -0.00046 -3.55247 Y6 -0.00007 0.00000 0.00000 0.00016 0.00010 0.00002 Z6 2.18338 -0.00012 0.00000 -0.00195 -0.00175 2.18163 X7 1.44300 0.00004 0.00000 0.00080 0.00089 1.44388 Y7 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 Z7 3.97309 0.00006 0.00000 0.00025 0.00034 3.97343 X8 1.22162 -0.00005 0.00000 -0.00050 -0.00059 1.22103 Y8 -0.00028 0.00000 0.00000 0.00018 0.00015 -0.00013 Z8 -3.92388 -0.00002 0.00000 0.00002 0.00011 -3.92377 Item Value Threshold Converged? Maximum Force 0.000498 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.001753 0.001800 YES RMS Displacement 0.000535 0.001200 YES Predicted change in Energy=-6.973574D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H3N1O1|PCUSER|16-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Oxazole||0,1|O,-0.9093860305,0. 0001281052,-0.6958670734|C,-0.9145250834,-0.0000336214,0.6750532867|C, 0.3749458277,-0.0000070229,1.0943531872|N,1.2186998212,0.0000386814,-0 .0135632266|C,0.4085426711,-0.0001428431,-1.0226664661|H,-1.8796443856 ,-0.0000395332,1.1553957345|H,0.7636009537,-0.0000054107,2.1024711014| H,0.6464524352,-0.0001497431,-2.0764277099||Version=x86-Win32-G03RevB. 04|State=1-A|HF=-246.0698727|RMSD=5.662e-009|RMSF=1.811e-004|Dipole=-0 .5904174,-0.0001182,0.1150947|DipoleDeriv=-0.6507723,0.0000058,-0.1605 889,0.0001377,-0.1087972,0.0000696,-0.2514205,0.0000312,-0.5055107,0.2 007874,0.,0.0692227,-0.0000815,-0.0592969,-0.0000081,0.1700208,-0.0000 941,0.2573964,0.0899031,0.0000358,0.0597835,-0.0000003,-0.0773551,-0.0 000055,-0.0055018,-0.0000052,0.268211,-0.4704325,0.0000318,-0.0560202, -0.0000181,-0.2844829,0.0000137,-0.0434949,0.0000383,-0.4067396,0.6339 05,-0.0000789,0.0742422,-0.0000278,0.0755245,-0.0001707,0.125165,0.000 0297,0.333734,0.0260185,-0.0000005,0.0418393,0.0000233,0.1704889,-0.00 00028,0.013661,0.000014,0.0716132,0.0900298,-0.0000055,-0.0307383,-0.0 000079,0.1377422,0.0000058,-0.0166727,0.0000034,-0.0303791,0.080561,0. 0000114,0.0022596,-0.0000254,0.1461765,0.0000981,0.0082431,-0.0000174, 0.0116747|Polar=39.5260282,0.0001526,16.7660845,-1.9979362,0.0009931,4 3.2943801|PolarDeriv=-5.4066088,0.0007349,0.030761,-2.3708687,-0.00005 88,-2.2877488,0.0015101,-1.0116552,0.0010028,-0.0002659,-0.876736,0.00 20554,-2.4191188,0.0000126,0.4005999,-2.6204171,0.0006435,-1.3152364,- 3.0917429,0.000122,-0.4805613,1.0045203,-0.0000878,-2.4129222,-0.00140 03,-4.5489079,-0.0002705,0.0003369,0.8083409,-0.0003066,-1.3259424,-0. 0003438,-0.5280968,0.058177,-0.0003134,-0.3156661,4.975083,-0.0003691, 0.4776641,-3.620372,-0.0000391,2.9936974,0.0003909,2.6232257,0.0001668 ,-0.0002958,2.4107343,0.0001192,0.864541,0.0004781,0.0976855,2.0306292 ,0.0000566,-2.2531653,7.9982126,0.0004762,0.288812,1.1064179,0.0004375 ,2.265377,0.0002711,3.1294445,0.0013409,-0.000881,0.3058838,0.0023211, 1.2589058,-0.0005544,0.4002152,-3.5819201,0.0008959,6.2111577,0.511315 8,-0.0008334,-0.2013592,0.788914,-0.0005135,-2.0646456,-0.0009866,0.05 9049,-0.0024859,0.0018867,-3.6179261,-0.0054807,-0.6999763,0.0001549,- 0.5921804,2.4783957,-0.0008693,-3.5208057,-7.8755898,-0.0000663,-0.380 6664,2.9989436,0.0000754,-1.8313085,0.0002176,-0.9019866,-0.0000172,-0 .0001047,0.6807568,-0.0000584,2.188694,0.0001267,0.2608712,-2.5421395, -0.0000728,2.3094798,1.8163047,0.0000402,0.1310631,2.075379,0.0000313, 2.0424574,0.0000588,0.2236068,0.0000004,-0.0001363,1.5223644,-0.000082 9,1.1722519,0.0000234,0.4318639,2.3697853,0.0000214,8.419543,1.0730254 ,-0.0001044,0.1342868,-1.9829342,0.0001548,1.2950934,-0.0000616,0.4272 236,0.0002627,-0.0005398,-1.233418,0.0014329,-1.0393552,0.0001025,-0.4 709586,1.8074894,-0.0003619,-9.535307|HyperPolar=-43.5183756,-0.003349 3,-2.8450089,-0.0032303,26.6752813,0.0014344,-2.1243662,26.1063256,-0. 0071218,-17.7074359|PG=C01 [X(C3H3N1O1)]|NImag=0||0.45909968,-0.000037 60,0.09442808,0.01800243,-0.00001356,0.45442393,-0.09347234,0.00000626 ,-0.02776074,0.92753117,0.00000577,-0.06358721,0.00001350,-0.00000576, 0.11385904,0.00277145,0.00001421,-0.24340534,-0.08109693,-0.00000927,0 .55292810,-0.03230129,0.00001049,-0.07199561,-0.40273217,-0.00000763,- 0.10172897,0.68163164,0.00000300,0.01249848,0.00000734,-0.00000639,-0. 06195129,-0.00000313,0.00000992,0.12900500,-0.00049955,-0.00000745,-0. 07124564,-0.11463214,0.00000030,-0.12896872,0.17986846,-0.00000119,0.7 9822215,-0.09956415,-0.00000627,0.00663065,-0.05937182,0.00000366,-0.0 0720116,-0.15517779,-0.00000286,0.06960805,0.53384999,0.00001225,0.031 38794,0.00000066,0.00000267,0.01623897,-0.00000237,-0.00000252,-0.0674 9397,0.00000391,0.00002658,0.09808862,-0.06985449,0.00000803,-0.019753 42,0.07576358,-0.00000169,0.00399944,0.07740660,0.00000532,-0.18762107 ,0.11106767,0.00003659,0.56973119,-0.22653110,0.00002987,0.04682644,-0 .04912348,0.00000022,0.08786728,0.01788518,0.00000068,-0.03438134,-0.2 3757790,-0.00003982,-0.19486725,0.56725621,0.00001878,-0.07413317,0.00 000144,-0.00000590,0.01716760,-0.00000939,0.00000393,0.01171372,0.0000 0220,-0.00002426,-0.07779926,-0.00003417,0.00000390,0.14177516,0.01495 043,0.00000011,-0.10104877,0.03346508,-0.00000764,-0.07816688,0.033571 67,-0.00000776,-0.10602653,-0.17423146,-0.00004093,-0.33364513,0.02903 691,0.00004372,0.97724328,0.00812222,-0.00000019,-0.00402686,-0.318358 28,-0.00000016,0.12571064,-0.00431569,0.00000074,0.01436449,-0.0039955 4,-0.00000022,0.00073693,-0.00117942,-0.00000018,-0.00322123,0.3196264 4,-0.00000564,-0.00577248,0.00000226,0.00000528,-0.02248760,0.00000298 ,-0.00000371,-0.00103295,0.00000098,0.00000057,0.00721000,-0.00000221, 0.00000292,0.00302137,0.,0.00000003,0.01884319,0.03328108,-0.00000333, -0.01839520,0.11290744,0.00000530,-0.10862622,-0.00633202,-0.00000056, 0.01269544,-0.00394019,0.00000017,0.00171553,-0.00503150,0.00000246,-0 .00678959,-0.13299691,-0.00000376,0.11964406,-0.00378581,-0.00000062,- 0.00441074,0.00189045,0.00000127,-0.02313974,-0.10329966,-0.00000359,- 0.11081597,0.01225644,0.00000076,0.02163164,-0.00448821,0.00000012,0.0 0515315,-0.00042781,0.00000012,0.00041943,0.09678313,-0.00000097,0.008 92441,0.00000071,0.00000106,-0.00194691,0.00000004,-0.00000465,-0.0300 8445,0.00000028,0.00000138,-0.00426697,-0.00000095,0.00000151,0.004636 02,0.00000093,-0.00000004,-0.00137996,-0.00000009,0.00000168,0.0231597 5,0.00017700,-0.00000008,0.00182300,0.00132926,-0.00000021,-0.00002165 ,-0.10759048,0.00000113,-0.31555145,-0.00607150,-0.00000058,-0.0181954 7,0.00295639,0.00000056,-0.00324310,-0.00050381,0.,-0.00032406,0.11048 439,-0.00000053,0.33593082,-0.01156720,-0.00000193,0.03673443,-0.00636 353,0.00000262,-0.00318257,-0.00169020,-0.00000151,-0.00351199,0.00958 076,0.00000030,-0.02188468,-0.06624127,0.00000361,0.06127544,0.0005280 8,0.00000044,0.00169267,0.00107148,0.00000003,-0.00078124,0.07468188,0 .00000441,-0.00374604,-0.00001236,0.00000278,0.00270741,0.00000692,-0. 00000583,0.00734546,0.00000097,0.00000119,-0.00336534,-0.00001091,0.00 000072,-0.02638144,0.00001159,0.00000002,0.00159843,-0.00000019,0.0000 0026,0.00095811,-0.00000030,-0.00000355,0.02088340,0.00117166,0.000002 06,-0.00239856,0.00002444,-0.00000029,0.00226127,-0.00319965,-0.000001 15,-0.00150418,0.00413795,0.00000254,-0.01623106,0.06759307,-0.0000068 1,-0.34832327,-0.00006323,-0.00000024,0.00008004,0.00067784,-0.0000003 9,-0.00041810,-0.07034207,0.00000428,0.36653386||0.00002907,0.00005045 ,0.00039378,-0.00049799,-0.00002432,-0.00034774,-0.00002617,-0.0000045 4,0.00020173,0.00026257,0.00003609,-0.00030380,0.00015382,-0.00005596, -0.00001607,0.00006737,-0.00000209,0.00012066,-0.00004081,0.00000071,- 0.00006478,0.00005214,-0.00000034,0.00001622|||@ CHARLIE BROWN..'I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T...' LUCY..'OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT....' CHARLIE BROWN..'I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******' LUCY..'I'LL BET YOU TEN-TO-ONE YOU'RE WRONG.......' SCHULZ Job cpu time: 0 days 0 hours 11 minutes 46.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 01:13:57 2010.