Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1372. 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 12-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; ------------------ Chloroacetaldehyde ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.70554 0.00052 1.00862 O 0.70807 0.00095 2.21547 H 1.63789 0.00123 0.40696 C -0.60191 0.00088 0.2227 Cl -0.3267 -0.00122 -1.55778 H -1.18599 -0.88562 0.48277 H -1.18432 0.88906 0.48085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705537 0.000524 1.008616 2 8 0 0.708069 0.000954 2.215466 3 1 0 1.637894 0.001230 0.406964 4 6 0 -0.601905 0.000876 0.222704 5 17 0 -0.326702 -0.001217 -1.557778 6 1 0 -1.185992 -0.885624 0.482775 7 1 0 -1.184317 0.889060 0.480846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206853 0.000000 3 H 1.109628 2.033531 0.000000 4 C 1.525471 2.384771 2.247366 0.000000 5 Cl 2.766206 3.912560 2.778463 1.801627 0.000000 6 H 2.153984 2.715825 2.960843 1.093012 2.384201 7 H 2.153969 2.716387 2.959489 1.093028 2.384132 6 7 6 H 0.000000 7 H 1.774686 0.000000 Stoichiometry C2H3ClO Framework group C1[X(C2H3ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.171632 -0.377315 0.000127 2 8 0 -2.325737 -0.024423 -0.000388 3 1 0 -0.871146 -1.445482 0.001826 4 6 0 -0.035625 0.640795 0.000365 5 17 0 1.584920 -0.146410 -0.000178 6 1 0 -0.111686 1.274884 -0.886665 7 1 0 -0.111375 1.274073 0.888020 --------------------------------------------------------------------- Rotational constants (GHZ): 35.2553665 2.6166252 2.4736840 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.214063179357 -0.713022706851 0.000239883162 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.214063179357 -0.713022706851 0.000239883162 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.214063179357 -0.713022706851 0.000239883162 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.214063179357 -0.713022706851 0.000239883162 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -4.395006542283 -0.046152159316 -0.000733906278 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 -4.395006542283 -0.046152159316 -0.000733906278 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 -4.395006542283 -0.046152159316 -0.000733906278 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -4.395006542283 -0.046152159316 -0.000733906278 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -1.646227925683 -2.731565568345 0.003450379539 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -1.646227925683 -2.731565568345 0.003450379539 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -0.067321102610 1.210927563632 0.000688918025 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 12 SP 3 bf 34 - 37 -0.067321102610 1.210927563632 0.000688918025 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 13 SP 1 bf 38 - 41 -0.067321102610 1.210927563632 0.000688918025 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -0.067321102610 1.210927563632 0.000688918025 0.8000000000D+00 0.1000000000D+01 Atom Cl5 Shell 15 S 6 bf 48 - 48 2.995065363786 -0.276675128237 -0.000335972283 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl5 Shell 16 SP 6 bf 49 - 52 2.995065363786 -0.276675128237 -0.000335972283 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl5 Shell 17 SP 3 bf 53 - 56 2.995065363786 -0.276675128237 -0.000335972283 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl5 Shell 18 SP 1 bf 57 - 60 2.995065363786 -0.276675128237 -0.000335972283 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl5 Shell 19 D 1 bf 61 - 66 2.995065363786 -0.276675128237 -0.000335972283 0.7500000000D+00 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 67 - 67 -0.211056849534 2.409181753593 -1.675554949768 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 68 - 68 -0.211056849534 2.409181753593 -1.675554949768 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 22 S 3 bf 69 - 69 -0.210468379086 2.407649128616 1.678114542150 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 23 S 1 bf 70 - 70 -0.210468379086 2.407649128616 1.678114542150 0.1612777588D+00 0.1000000000D+01 There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 148 primitive gaussians, 70 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 141.7236418889 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3785297. 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) = -613.419082447 A.U. after 14 cycles Convg = 0.2979D-08 -V/T = 2.0046 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 70 NOA= 20 NOB= 20 NVA= 50 NVB= 50 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 3519881. There are 24 degrees of freedom in the 1st order CPHF. 21 vectors were produced by pass 0. AX will form 21 AO Fock derivatives at one time. 21 vectors were produced by pass 1. 21 vectors were produced by pass 2. 21 vectors were produced by pass 3. 21 vectors were produced by pass 4. 16 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.51D-15 Conv= 1.00D-12. Inverted reduced A of dimension 125 with in-core refinement. Isotropic polarizability for W= 0.000000 32.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55331 -19.17632 -10.30517 -10.26922 -9.46985 Alpha occ. eigenvalues -- -7.23399 -7.22393 -7.22370 -1.07366 -0.87394 Alpha occ. eigenvalues -- -0.72778 -0.60903 -0.49164 -0.49041 -0.46698 Alpha occ. eigenvalues -- -0.42265 -0.39517 -0.32487 -0.31376 -0.27867 Alpha virt. eigenvalues -- -0.04966 0.01044 0.09396 0.13481 0.13946 Alpha virt. eigenvalues -- 0.20892 0.25443 0.39326 0.43944 0.44545 Alpha virt. eigenvalues -- 0.45996 0.52059 0.52765 0.57841 0.58068 Alpha virt. eigenvalues -- 0.65254 0.70311 0.76448 0.81033 0.82894 Alpha virt. eigenvalues -- 0.83160 0.87575 0.88553 0.91159 0.94608 Alpha virt. eigenvalues -- 0.99026 0.99308 1.03141 1.06684 1.31766 Alpha virt. eigenvalues -- 1.45212 1.49201 1.49301 1.69132 1.76969 Alpha virt. eigenvalues -- 1.77816 1.81938 2.00956 2.10278 2.10476 Alpha virt. eigenvalues -- 2.20758 2.30033 2.49506 2.56998 2.81498 Alpha virt. eigenvalues -- 2.93230 3.78776 4.01552 4.23815 4.33650 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.55331 -19.17632 -10.30517 -10.26922 -9.46985 1 1 C 1S 0.00000 0.00002 0.99282 -0.00319 -0.00008 2 2S 0.00003 0.00051 0.04874 -0.00045 -0.00046 3 2PX -0.00001 0.00009 -0.00083 -0.00005 -0.00004 4 2PY 0.00000 0.00001 0.00045 -0.00009 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00018 -0.00310 -0.00875 0.00464 0.00093 7 3PX -0.00005 0.00254 -0.00291 0.00196 0.00265 8 3PY -0.00013 -0.00108 0.00013 0.00135 0.00073 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00004 -0.00085 -0.00852 -0.00027 -0.00005 11 4YY -0.00001 -0.00009 -0.00941 -0.00020 0.00002 12 4ZZ -0.00001 0.00000 -0.00973 -0.00016 -0.00018 13 4XY 0.00000 0.00031 -0.00037 -0.00018 0.00007 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.99277 -0.00018 -0.00002 -0.00009 17 2S -0.00001 0.02577 0.00030 -0.00013 -0.00040 18 2PX 0.00000 0.00117 -0.00005 -0.00002 -0.00001 19 2PY 0.00000 -0.00034 -0.00001 0.00000 0.00005 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00010 0.01344 -0.00233 0.00031 0.00246 22 3PX 0.00005 0.00149 -0.00173 0.00001 0.00051 23 3PY 0.00001 -0.00040 0.00070 -0.00021 -0.00048 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00754 -0.00033 -0.00001 -0.00022 26 4YY -0.00002 -0.00803 0.00014 0.00000 -0.00023 27 4ZZ -0.00001 -0.00810 0.00034 -0.00017 -0.00029 28 4XY 0.00000 -0.00017 0.00019 -0.00001 -0.00007 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 H 1S 0.00000 -0.00001 -0.00027 -0.00015 -0.00034 32 2S -0.00008 -0.00036 0.00217 -0.00020 0.00082 33 4 C 1S -0.00001 0.00000 0.00297 0.99299 -0.00002 34 2S 0.00002 0.00003 0.00008 0.04992 0.00066 35 2PX 0.00007 -0.00002 0.00019 0.00052 -0.00045 36 2PY -0.00004 0.00000 0.00024 -0.00030 0.00026 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S 0.00029 0.00008 0.00268 -0.01755 -0.00136 39 3PX -0.00011 -0.00010 -0.00102 0.00002 0.00160 40 3PY -0.00002 0.00013 -0.00150 0.00122 0.00037 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4XX -0.00003 -0.00002 -0.00040 -0.00919 -0.00070 43 4YY -0.00002 -0.00001 -0.00027 -0.00906 -0.00023 44 4ZZ -0.00002 0.00002 -0.00013 -0.00891 0.00015 45 4XY 0.00002 0.00000 -0.00021 0.00005 0.00035 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 Cl 1S 0.99600 0.00000 0.00000 -0.00001 -0.28466 49 2S 0.01517 0.00003 -0.00005 -0.00002 1.02224 50 2PX -0.00005 0.00001 -0.00002 0.00001 -0.00530 51 2PY 0.00002 0.00000 0.00000 0.00000 0.00251 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S -0.02103 0.00006 -0.00010 0.00007 0.07417 54 3PX 0.00004 -0.00006 0.00018 -0.00024 -0.00118 55 3PY -0.00001 -0.00001 0.00000 0.00008 0.00039 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 4S 0.00159 -0.00035 0.00037 0.00291 -0.01367 58 4PX -0.00003 0.00029 -0.00033 -0.00166 0.00188 59 4PY 0.00001 0.00007 0.00000 0.00072 -0.00062 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5XX 0.00755 0.00000 -0.00006 -0.00010 -0.01608 62 5YY 0.00756 0.00008 -0.00009 -0.00018 -0.01647 63 5ZZ 0.00756 0.00009 -0.00015 -0.00013 -0.01655 64 5XY 0.00000 -0.00003 0.00003 0.00001 -0.00030 65 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 H 1S -0.00003 0.00000 -0.00011 0.00000 -0.00010 68 2S -0.00008 0.00002 0.00037 0.00257 0.00093 69 7 H 1S -0.00003 0.00000 -0.00011 0.00000 -0.00010 70 2S -0.00008 0.00002 0.00037 0.00257 0.00093 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -7.23399 -7.22393 -7.22370 -1.07366 -0.87394 1 1 C 1S 0.00012 0.00005 0.00000 -0.11909 -0.02721 2 2S 0.00065 0.00033 0.00000 0.23179 0.05432 3 2PX 0.00007 0.00007 0.00000 -0.17546 0.08425 4 2PY -0.00015 0.00011 0.00000 0.06042 0.01793 5 2PZ 0.00000 0.00000 -0.00011 -0.00008 0.00003 6 3S -0.00332 -0.00039 0.00000 0.07889 0.02781 7 3PX -0.00352 -0.00203 0.00000 0.02271 0.00679 8 3PY 0.00018 -0.00091 0.00000 -0.01654 0.00072 9 3PZ 0.00000 0.00000 0.00053 0.00003 0.00000 10 4XX -0.00006 -0.00013 0.00000 0.01984 -0.00034 11 4YY 0.00007 0.00009 0.00000 -0.01355 0.00378 12 4ZZ 0.00026 0.00010 0.00000 -0.01985 -0.00197 13 4XY -0.00002 0.00002 0.00000 -0.01487 0.00666 14 4XZ 0.00000 0.00000 0.00004 0.00002 0.00000 15 4YZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 16 2 O 1S 0.00005 0.00005 0.00000 -0.19444 0.02716 17 2S 0.00023 0.00022 0.00000 0.42637 -0.06155 18 2PX -0.00001 0.00001 0.00000 0.15901 -0.00632 19 2PY -0.00008 -0.00006 0.00000 -0.04586 0.01028 20 2PZ 0.00000 0.00000 0.00007 0.00007 0.00000 21 3S -0.00179 -0.00140 0.00000 0.38428 -0.05973 22 3PX -0.00010 -0.00013 0.00000 0.05165 0.00115 23 3PY 0.00044 0.00044 0.00000 -0.01211 0.00317 24 3PZ 0.00000 0.00000 -0.00029 0.00002 0.00000 25 4XX 0.00019 0.00018 0.00000 0.00953 0.00097 26 4YY 0.00009 0.00009 0.00000 -0.00851 0.00007 27 4ZZ 0.00011 0.00011 0.00000 -0.00529 0.00003 28 4XY 0.00004 0.00004 0.00000 -0.00617 0.00090 29 4XZ 0.00000 0.00000 -0.00004 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00033 0.00032 0.00000 0.02679 0.01868 32 2S 0.00068 -0.00150 0.00000 -0.01358 0.00436 33 4 C 1S -0.00018 -0.00002 0.00000 -0.01970 -0.11685 34 2S -0.00222 -0.00014 0.00000 0.03526 0.22165 35 2PX 0.00063 -0.00021 0.00000 -0.02375 0.06317 36 2PY -0.00032 0.00000 0.00000 -0.01310 -0.03981 37 2PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00001 38 3S 0.00514 0.00113 0.00000 0.02399 0.21373 39 3PX 0.00066 0.00012 0.00000 -0.00957 0.02414 40 3PY -0.00211 -0.00082 0.00000 0.00301 -0.01483 41 3PZ 0.00000 0.00000 -0.00027 -0.00001 0.00000 42 4XX 0.00156 -0.00021 0.00000 0.00530 0.00652 43 4YY 0.00026 0.00028 0.00000 0.00093 -0.00083 44 4ZZ -0.00055 -0.00012 0.00000 -0.00079 -0.00329 45 4XY -0.00105 -0.00012 0.00000 0.00452 -0.00743 46 4XZ 0.00000 0.00000 -0.00022 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00010 0.00000 0.00000 48 5 Cl 1S -0.00177 -0.00004 0.00000 0.00148 0.06649 49 2S 0.00647 0.00010 0.00000 -0.00614 -0.29925 50 2PX 0.88894 0.43711 0.00046 0.00262 0.04397 51 2PY -0.43693 0.88949 0.00026 -0.00064 -0.01998 52 2PZ -0.00030 -0.00043 0.99113 0.00000 -0.00002 53 3S -0.00012 -0.00009 0.00000 0.01350 0.59355 54 3PX 0.02731 0.01269 0.00001 -0.00692 -0.10366 55 3PY -0.01322 0.02537 0.00001 0.00142 0.04733 56 3PZ -0.00001 -0.00001 0.02817 0.00000 0.00004 57 4S -0.00065 0.00007 0.00000 0.00010 0.20192 58 4PX -0.00715 -0.00363 0.00000 0.00381 -0.00403 59 4PY 0.00326 -0.00723 0.00000 0.00208 -0.00011 60 4PZ 0.00000 0.00000 -0.00770 0.00000 0.00000 61 5XX -0.00119 -0.00036 0.00000 0.00178 0.01905 62 5YY -0.00011 0.00019 0.00000 0.00049 -0.00849 63 5ZZ 0.00014 -0.00010 0.00000 0.00012 -0.01670 64 5XY 0.00077 -0.00019 0.00000 -0.00115 -0.01874 65 5XZ 0.00000 0.00000 -0.00036 0.00000 -0.00001 66 5YZ 0.00000 0.00000 0.00016 0.00000 0.00001 67 6 H 1S -0.00007 -0.00007 0.00009 0.00737 0.05740 68 2S -0.00103 0.00061 -0.00093 -0.00057 0.00112 69 7 H 1S -0.00007 -0.00007 -0.00009 0.00737 0.05741 70 2S -0.00103 0.00061 0.00093 -0.00057 0.00112 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.72778 -0.60903 -0.49164 -0.49041 -0.46698 1 1 C 1S 0.08278 -0.13061 0.00111 -0.02991 -0.03014 2 2S -0.17230 0.27936 -0.00280 0.07566 0.07889 3 2PX -0.16479 0.10217 -0.00095 0.02530 -0.32189 4 2PY -0.05156 -0.19573 -0.01282 0.36710 -0.04676 5 2PZ -0.00010 0.00028 0.18429 0.00623 -0.00005 6 3S -0.14104 0.26592 -0.00115 0.02953 0.07314 7 3PX -0.03494 0.06486 -0.00126 0.03443 -0.07509 8 3PY -0.00507 -0.07194 -0.00392 0.11401 -0.01296 9 3PZ -0.00004 0.00011 0.08119 0.00280 0.00002 10 4XX 0.00821 -0.01274 0.00021 -0.00591 -0.00075 11 4YY -0.00945 0.00658 0.00021 -0.00568 -0.00602 12 4ZZ 0.00572 -0.00996 0.00010 -0.00282 -0.00558 13 4XY -0.01098 -0.00340 0.00004 -0.00152 -0.00431 14 4XZ 0.00000 0.00001 -0.00041 -0.00002 0.00000 15 4YZ 0.00001 -0.00004 0.01010 0.00038 0.00000 16 2 O 1S -0.05595 0.06271 -0.00133 0.03672 0.07939 17 2S 0.12594 -0.14493 0.00299 -0.08216 -0.15678 18 2PX -0.03071 0.08039 -0.00826 0.23104 0.37944 19 2PY -0.02303 -0.09814 -0.00667 0.19411 -0.21653 20 2PZ -0.00002 0.00013 0.15057 0.00526 0.00026 21 3S 0.15214 -0.17849 0.00483 -0.13404 -0.37893 22 3PX -0.01666 0.04784 -0.00452 0.12624 0.17684 23 3PY -0.00762 -0.04960 -0.00366 0.10662 -0.11302 24 3PZ -0.00001 0.00006 0.08515 0.00298 0.00012 25 4XX -0.00705 0.00758 -0.00075 0.02106 0.02657 26 4YY -0.00089 0.00343 0.00031 -0.00878 0.01029 27 4ZZ -0.00028 -0.00177 0.00009 -0.00228 0.00241 28 4XY -0.00116 -0.01010 -0.00042 0.01216 -0.01480 29 4XZ 0.00000 0.00001 0.01182 0.00042 0.00002 30 4YZ 0.00000 -0.00001 -0.00247 -0.00008 -0.00001 31 3 H 1S -0.05482 0.20314 0.00526 -0.14918 0.00679 32 2S -0.01047 0.08492 0.00398 -0.11282 -0.00586 33 4 C 1S 0.13635 0.07217 -0.00078 0.02215 0.00647 34 2S -0.27327 -0.14529 0.00144 -0.04094 -0.01345 35 2PX 0.12538 -0.05549 0.00844 -0.24157 0.03343 36 2PY -0.00524 -0.19151 0.00444 -0.12579 0.25584 37 2PZ -0.00005 0.00003 0.41292 0.01451 0.00005 38 3S -0.26162 -0.18662 0.00296 -0.08569 -0.03574 39 3PX 0.02757 -0.02024 0.00434 -0.12438 0.03164 40 3PY -0.00440 -0.06158 0.00145 -0.04121 0.13188 41 3PZ -0.00002 0.00001 0.20341 0.00715 0.00001 42 4XX 0.01027 0.00530 -0.00019 0.00533 -0.00307 43 4YY -0.00224 0.00758 0.00007 -0.00267 -0.00412 44 4ZZ -0.00420 -0.01069 0.00024 -0.00595 0.01129 45 4XY -0.00917 0.00843 -0.00037 0.01059 -0.00006 46 4XZ 0.00000 0.00000 -0.00218 -0.00007 0.00000 47 4YZ 0.00000 0.00001 0.01663 0.00059 -0.00001 48 5 Cl 1S 0.04940 0.00866 -0.00048 0.01404 0.00538 49 2S -0.22262 -0.03949 0.00222 -0.06425 -0.02437 50 2PX -0.02517 -0.01183 0.00249 -0.07384 -0.06356 51 2PY 0.00796 0.03289 -0.00204 0.05948 -0.02504 52 2PZ 0.00001 0.00000 -0.06548 -0.00228 0.00001 53 3S 0.45935 0.08249 -0.00471 0.13647 0.05304 54 3PX 0.05672 0.02830 -0.00615 0.18276 0.15841 55 3PY -0.01746 -0.07937 0.00507 -0.14770 0.06169 56 3PZ -0.00002 -0.00001 0.16203 0.00565 -0.00002 57 4S 0.21978 0.05904 -0.00412 0.11991 0.03966 58 4PX 0.00504 -0.00104 -0.00159 0.04757 0.05946 59 4PY -0.00002 -0.02073 0.00135 -0.03943 0.02935 60 4PZ 0.00000 0.00001 0.05966 0.00210 -0.00001 61 5XX -0.01145 -0.00064 0.00039 -0.01180 -0.01955 62 5YY -0.00335 -0.00678 0.00022 -0.00628 0.01087 63 5ZZ -0.00316 0.00061 -0.00020 0.00622 0.00437 64 5XY 0.00204 0.01399 -0.00063 0.01828 -0.00359 65 5XZ 0.00000 0.00000 -0.02081 -0.00072 0.00000 66 5YZ 0.00000 0.00000 0.01064 0.00037 0.00000 67 6 H 1S -0.10041 -0.11013 -0.19159 -0.06283 0.08193 68 2S -0.02417 -0.04798 -0.12166 -0.03857 0.05047 69 7 H 1S -0.10044 -0.11005 0.19568 -0.04918 0.08188 70 2S -0.02418 -0.04795 0.12418 -0.02986 0.05049 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.42265 -0.39517 -0.32487 -0.31376 -0.27867 1 1 C 1S 0.00089 0.00003 -0.02784 0.00002 0.00400 2 2S -0.01307 -0.00007 0.05983 -0.00003 -0.02310 3 2PX 0.14308 -0.00029 0.10003 -0.00006 -0.05899 4 2PY -0.12704 0.00038 -0.00054 -0.00003 -0.13824 5 2PZ 0.00052 0.30991 0.00003 0.01779 0.00011 6 3S 0.05166 -0.00013 0.17634 -0.00014 -0.00091 7 3PX 0.01751 -0.00007 0.02447 -0.00001 0.05803 8 3PY -0.03242 0.00014 0.05354 0.00010 0.01412 9 3PZ 0.00024 0.18992 0.00000 0.01149 -0.00002 10 4XX -0.01252 0.00002 -0.00931 0.00000 -0.02232 11 4YY 0.01841 0.00000 0.01061 0.00001 0.02493 12 4ZZ 0.00357 -0.00002 -0.00054 0.00000 -0.00115 13 4XY 0.00391 -0.00003 -0.00819 -0.00001 -0.04081 14 4XZ -0.00003 -0.02883 0.00001 -0.00668 0.00003 15 4YZ -0.00001 0.00595 -0.00002 -0.00404 -0.00005 16 2 O 1S -0.02435 0.00002 0.00042 0.00000 0.00006 17 2S 0.04825 -0.00003 0.00282 -0.00001 -0.00899 18 2PX -0.24024 0.00017 -0.00889 0.00003 0.17336 19 2PY 0.03609 0.00035 0.19180 0.00016 0.52215 20 2PZ 0.00040 0.48936 -0.00022 0.08087 -0.00046 21 3S 0.11037 -0.00008 -0.03049 0.00001 0.03919 22 3PX -0.13453 0.00009 -0.01386 0.00003 0.13271 23 3PY 0.01974 0.00023 0.12890 0.00009 0.37154 24 3PZ 0.00024 0.30634 -0.00016 0.05481 -0.00032 25 4XX -0.01517 0.00001 0.00240 0.00000 0.00619 26 4YY 0.00252 -0.00002 -0.00131 0.00000 -0.01063 27 4ZZ 0.00144 0.00002 0.00233 0.00000 -0.00348 28 4XY 0.00223 0.00002 0.00793 0.00000 0.01511 29 4XZ 0.00003 0.02986 -0.00001 0.00384 -0.00001 30 4YZ -0.00001 -0.00874 0.00001 -0.00183 0.00001 31 3 H 1S 0.10138 -0.00005 0.05697 0.00007 0.16831 32 2S 0.09384 -0.00012 0.04766 0.00021 0.24790 33 4 C 1S 0.00457 0.00000 0.01771 0.00001 0.03905 34 2S -0.00443 -0.00001 -0.03142 -0.00001 -0.08099 35 2PX -0.23232 0.00028 0.02334 0.00003 0.16154 36 2PY 0.22638 -0.00024 -0.04291 0.00014 0.18082 37 2PZ -0.00033 -0.16126 -0.00005 -0.15631 0.00011 38 3S -0.07291 0.00005 -0.09649 -0.00007 -0.25894 39 3PX -0.12255 0.00012 0.06022 0.00004 0.06488 40 3PY 0.11745 -0.00006 0.02352 0.00005 0.16153 41 3PZ -0.00018 -0.11082 0.00002 -0.04138 0.00014 42 4XX -0.02228 0.00004 0.01603 0.00000 -0.00032 43 4YY 0.00505 -0.00001 -0.00890 0.00002 0.00363 44 4ZZ 0.01311 -0.00003 -0.00496 -0.00002 0.00369 45 4XY 0.01129 -0.00002 0.01202 -0.00002 -0.01050 46 4XZ -0.00001 -0.01000 0.00001 0.01614 -0.00001 47 4YZ -0.00004 -0.01358 -0.00001 -0.01883 0.00000 48 5 Cl 1S 0.01276 -0.00001 -0.00004 0.00000 -0.00036 49 2S -0.06193 0.00006 0.00031 0.00000 0.00009 50 2PX -0.18344 0.00027 -0.10169 0.00002 0.06396 51 2PY 0.07493 -0.00016 -0.25002 0.00019 0.05011 52 2PZ 0.00017 0.06276 -0.00016 -0.27177 0.00011 53 3S 0.11867 -0.00010 0.00001 -0.00001 -0.00847 54 3PX 0.46563 -0.00069 0.26093 -0.00006 -0.16794 55 3PY -0.18994 0.00041 0.64114 -0.00048 -0.12790 56 3PZ -0.00043 -0.15806 0.00042 0.69770 -0.00028 57 4S 0.16497 -0.00017 -0.00648 0.00000 0.04774 58 4PX 0.14750 -0.00026 0.14346 -0.00003 -0.12763 59 4PY -0.06279 0.00017 0.34530 -0.00027 -0.07765 60 4PZ -0.00017 -0.07437 0.00023 0.39467 -0.00016 61 5XX -0.03772 0.00005 -0.00799 0.00000 -0.00497 62 5YY 0.00384 0.00000 0.00931 0.00000 0.00704 63 5ZZ 0.01022 -0.00002 -0.00129 0.00000 -0.00171 64 5XY 0.02317 -0.00004 -0.00894 0.00000 -0.00377 65 5XZ 0.00004 0.01029 -0.00001 -0.00619 -0.00001 66 5YZ -0.00002 -0.00686 0.00001 0.00092 0.00000 67 6 H 1S 0.09491 0.09146 -0.04526 0.10922 0.03135 68 2S 0.08435 0.05585 -0.04295 0.12788 0.05934 69 7 H 1S 0.09441 -0.09178 -0.04531 -0.10918 0.03140 70 2S 0.08399 -0.05618 -0.04306 -0.12784 0.05926 21 22 23 24 25 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.04966 0.01044 0.09396 0.13481 0.13946 1 1 C 1S 0.00012 -0.00149 0.04457 0.12138 0.00078 2 2S -0.00017 0.00542 -0.01709 -0.22713 -0.00140 3 2PX -0.00031 -0.00073 -0.05715 -0.15656 -0.00089 4 2PY 0.00054 -0.07323 0.09829 0.22461 0.00130 5 2PZ 0.50580 0.00041 -0.00038 0.00011 -0.11559 6 3S -0.00108 0.04570 -0.79633 -1.66137 -0.01120 7 3PX -0.00057 0.13937 -0.20269 -0.51657 -0.00284 8 3PY 0.00078 -0.06343 0.07504 0.65863 0.00402 9 3PZ 0.52999 0.00062 -0.00083 0.00096 -0.40096 10 4XX 0.00000 0.01582 -0.00325 0.02238 0.00017 11 4YY 0.00001 -0.01458 0.02910 -0.00149 -0.00001 12 4ZZ 0.00003 -0.00328 -0.00472 -0.00425 -0.00004 13 4XY 0.00003 -0.00462 0.00760 0.00008 -0.00001 14 4XZ 0.02936 0.00002 -0.00001 -0.00006 0.00817 15 4YZ -0.01134 -0.00002 0.00000 -0.00008 0.00962 16 2 O 1S 0.00000 -0.01692 -0.00128 -0.00720 -0.00007 17 2S 0.00004 0.04122 0.00456 0.04501 0.00028 18 2PX 0.00013 0.08621 -0.00740 0.08483 0.00057 19 2PY -0.00047 0.08330 -0.00869 -0.07056 -0.00045 20 2PZ -0.41886 -0.00022 0.00013 -0.00049 0.12043 21 3S -0.00017 0.15751 0.02767 -0.09263 -0.00008 22 3PX 0.00008 0.10738 0.02027 0.02900 0.00035 23 3PY -0.00048 0.05594 -0.03656 -0.13159 -0.00085 24 3PZ -0.43649 -0.00028 0.00027 -0.00051 0.14818 25 4XX 0.00001 0.00290 0.00638 0.00183 -0.00001 26 4YY 0.00002 -0.00518 0.00346 0.01064 0.00005 27 4ZZ 0.00001 -0.00085 -0.00501 0.00455 0.00000 28 4XY 0.00000 -0.00415 0.00344 0.00466 0.00003 29 4XZ 0.00023 0.00000 0.00000 -0.00001 -0.00116 30 4YZ -0.00165 -0.00001 0.00000 -0.00001 -0.00062 31 3 H 1S 0.00020 -0.02078 0.09029 0.07338 0.00037 32 2S 0.00072 -0.17305 0.67197 1.75861 0.01140 33 4 C 1S -0.00001 -0.09975 -0.11712 -0.01183 -0.00008 34 2S 0.00003 0.17298 0.14360 0.04210 0.00026 35 2PX -0.00041 0.41740 -0.11325 -0.02419 -0.00023 36 2PY -0.00005 -0.16166 0.21580 -0.26462 -0.00175 37 2PZ -0.00264 -0.00007 0.00005 -0.00293 0.44595 38 3S 0.00018 0.96818 2.00185 -0.14770 -0.00072 39 3PX -0.00034 0.72137 -0.26556 -0.03671 -0.00037 40 3PY -0.00026 -0.20577 0.62313 -0.85341 -0.00570 41 3PZ 0.15895 0.00004 0.00013 -0.00876 1.39601 42 4XX 0.00004 -0.01696 0.01211 -0.00579 -0.00005 43 4YY -0.00001 -0.00173 -0.01313 -0.01007 -0.00004 44 4ZZ -0.00003 0.00165 -0.02152 0.01360 0.00007 45 4XY -0.00002 0.00775 -0.00718 -0.01239 -0.00009 46 4XZ -0.01664 -0.00001 0.00001 -0.00005 0.01281 47 4YZ -0.03011 -0.00003 0.00003 0.00008 -0.01149 48 5 Cl 1S 0.00002 -0.02290 0.00799 -0.01331 -0.00008 49 2S -0.00008 0.10994 -0.01689 0.04170 0.00024 50 2PX 0.00015 -0.15306 0.01312 -0.04069 -0.00025 51 2PY -0.00005 0.08028 -0.01953 -0.02857 -0.00022 52 2PZ 0.00937 0.00006 0.00001 0.00004 0.00273 53 3S 0.00028 -0.23176 0.13703 -0.19538 -0.00126 54 3PX -0.00040 0.40891 -0.04146 0.11492 0.00074 55 3PY 0.00014 -0.21629 0.06718 0.08908 0.00067 56 3PZ -0.02815 -0.00016 -0.00002 -0.00024 0.00970 57 4S 0.00004 -0.62274 -0.11649 -0.03953 0.00006 58 4PX -0.00027 0.76142 0.00516 0.23778 0.00122 59 4PY 0.00018 -0.38242 -0.08572 -0.00812 0.00016 60 4PZ -0.01177 -0.00027 0.00000 0.00143 -0.23988 61 5XX -0.00002 0.08483 0.01134 0.03518 0.00019 62 5YY 0.00001 -0.01161 0.02660 -0.04137 -0.00028 63 5ZZ 0.00003 -0.04556 -0.00941 -0.01628 -0.00008 64 5XY 0.00002 -0.07535 -0.01704 0.01436 0.00017 65 5XZ -0.00655 -0.00006 -0.00001 0.00038 -0.06938 66 5YZ -0.00803 0.00002 0.00001 -0.00011 0.01314 67 6 H 1S 0.09504 -0.00908 -0.06763 0.02351 0.07969 68 2S 0.31862 -0.17035 -1.28849 0.55495 1.49472 69 7 H 1S -0.09516 -0.00924 -0.06745 0.02463 -0.07936 70 2S -0.31899 -0.17121 -1.28763 0.57369 -1.48819 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.20892 0.25443 0.39326 0.43944 0.44545 1 1 C 1S -0.03456 -0.07757 -0.01119 -0.00005 0.00895 2 2S 0.05774 0.04342 -0.05857 0.00108 -0.11779 3 2PX 0.26649 0.02401 -0.13057 0.00074 -0.10697 4 2PY 0.35014 0.34149 -0.13578 -0.00055 0.07091 5 2PZ -0.00007 -0.00020 0.00062 -0.37331 -0.00079 6 3S 0.50672 2.10568 0.25712 -0.00296 0.37497 7 3PX 1.71175 -1.43890 -0.07435 0.00167 -0.45984 8 3PY 0.92369 1.38418 -0.14413 0.00067 -0.17530 9 3PZ 0.00019 -0.00129 -0.00042 0.36622 0.00079 10 4XX 0.01049 -0.01086 -0.02124 -0.00008 0.01507 11 4YY -0.01444 -0.00592 0.00163 0.00018 -0.01561 12 4ZZ -0.00630 0.02293 -0.00006 0.00003 -0.00411 13 4XY -0.00972 0.00206 0.01152 0.00001 0.01497 14 4XZ 0.00001 -0.00002 -0.00002 0.01295 0.00003 15 4YZ 0.00000 0.00000 0.00005 -0.00707 0.00000 16 2 O 1S -0.05001 0.10174 0.01124 -0.00011 0.02126 17 2S 0.04237 -0.08364 -0.05901 0.00008 -0.02070 18 2PX 0.01401 -0.17939 -0.03550 -0.00017 0.02441 19 2PY -0.16073 -0.00029 0.03717 -0.00022 0.08331 20 2PZ 0.00004 -0.00002 -0.00011 0.03269 0.00003 21 3S 0.99051 -2.08514 -0.07464 0.00240 -0.45911 22 3PX 0.23345 -0.88251 -0.05660 0.00116 -0.20449 23 3PY -0.44222 0.07013 0.06593 -0.00047 0.10231 24 3PZ 0.00024 -0.00024 0.00001 -0.05022 -0.00026 25 4XX -0.00271 0.01128 -0.00897 0.00007 -0.00652 26 4YY -0.03726 0.04996 -0.00368 -0.00006 0.01274 27 4ZZ -0.02870 0.07089 -0.01053 -0.00012 0.01563 28 4XY -0.00722 0.02374 -0.00956 -0.00005 0.00312 29 4XZ 0.00001 -0.00004 0.00005 -0.02671 -0.00006 30 4YZ 0.00000 0.00000 -0.00001 0.00662 0.00002 31 3 H 1S -0.01577 -0.08573 -0.06972 0.00054 -0.08964 32 2S 0.56026 0.82964 -0.26628 0.00025 -0.03701 33 4 C 1S 0.07158 0.04176 -0.00909 0.00010 -0.02997 34 2S -0.01757 -0.06463 -0.03815 -0.00087 0.23213 35 2PX 0.06761 0.21687 -0.17695 -0.00026 -0.07485 36 2PY 0.16263 0.08779 0.11794 -0.00013 0.03835 37 2PZ -0.00006 0.00020 0.00008 -0.01176 0.00007 38 3S -1.69466 -0.47921 0.28017 0.00238 -0.43169 39 3PX 0.89702 1.14185 -0.16322 0.00165 -0.32782 40 3PY 1.23113 0.00536 -0.01420 -0.00058 -0.03752 41 3PZ 0.00019 0.00078 0.00005 -0.02527 -0.00011 42 4XX -0.00129 0.04324 -0.01148 0.00031 -0.07718 43 4YY 0.02388 -0.02424 -0.01295 0.00003 0.00589 44 4ZZ -0.00706 -0.01499 -0.00188 -0.00025 0.05002 45 4XY 0.04083 0.02555 -0.01341 -0.00023 0.06348 46 4XZ 0.00002 0.00002 -0.00003 0.01066 0.00006 47 4YZ 0.00000 0.00002 0.00000 -0.02522 -0.00010 48 5 Cl 1S -0.01561 0.00058 -0.05749 0.00007 -0.02183 49 2S 0.02115 0.01182 0.07235 0.00005 -0.00716 50 2PX -0.01621 0.02675 0.16715 0.00091 -0.10554 51 2PY -0.00407 0.02742 -0.04798 -0.00037 0.23009 52 2PZ 0.00005 -0.00001 -0.00020 0.28115 0.00091 53 3S -0.30291 0.04619 -1.15749 0.00175 -0.52341 54 3PX 0.06828 -0.08070 -0.61628 -0.00362 0.44239 55 3PY 0.01441 -0.06862 0.17016 0.00148 -0.90684 56 3PZ -0.00018 0.00005 0.00075 -1.08032 -0.00350 57 4S 0.45316 -0.49588 1.52538 -0.00432 1.10381 58 4PX -0.27860 0.30706 0.51983 0.00578 -0.89896 59 4PY -0.09750 -0.35487 -0.09298 -0.00256 1.21028 60 4PZ 0.00013 -0.00043 -0.00070 1.15068 0.00394 61 5XX -0.09659 -0.04783 -0.12541 0.00065 -0.16939 62 5YY 0.05433 0.07116 -0.08557 0.00008 -0.04267 63 5ZZ -0.02976 -0.00925 -0.04403 -0.00015 0.04173 64 5XY 0.02753 -0.10828 0.06045 -0.00046 0.14523 65 5XZ 0.00001 -0.00010 0.00006 0.00261 0.00013 66 5YZ 0.00002 0.00006 0.00000 -0.01975 -0.00012 67 6 H 1S -0.02940 -0.07503 -0.04731 0.11381 -0.01067 68 2S -0.15380 0.15493 -0.15157 0.07991 -0.21690 69 7 H 1S -0.02945 -0.07498 -0.04725 -0.11383 -0.01128 70 2S -0.15332 0.15361 -0.15137 -0.07816 -0.21736 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.45996 0.52059 0.52765 0.57841 0.58068 1 1 C 1S 0.01897 -0.00025 0.03978 0.01107 -0.00004 2 2S 0.23678 -0.00032 0.04166 0.09462 -0.00061 3 2PX 0.19731 0.00018 -0.04538 0.13075 -0.00021 4 2PY 0.14228 -0.00020 -0.16060 0.21825 -0.00007 5 2PZ -0.00020 -0.85841 -0.00438 0.00222 0.41728 6 3S -1.04342 -0.00135 0.61127 0.36723 -0.00360 7 3PX 0.32639 -0.00022 -0.05812 -0.80183 0.00391 8 3PY -0.22811 0.00190 -0.02563 -0.08344 -0.00308 9 3PZ 0.00008 0.89539 0.00449 -0.00496 -1.00147 10 4XX -0.01157 -0.00043 0.09207 0.04119 -0.00023 11 4YY 0.07157 -0.00044 0.06510 -0.00275 -0.00003 12 4ZZ -0.01614 0.00033 -0.05303 0.00365 -0.00004 13 4XY 0.01820 -0.00038 0.07959 0.01912 -0.00011 14 4XZ -0.00001 0.01214 0.00010 0.00005 0.00869 15 4YZ -0.00010 -0.01160 -0.00005 0.00016 0.02989 16 2 O 1S -0.03278 0.00004 0.00088 0.00742 -0.00008 17 2S 0.07069 -0.00004 0.00716 0.20366 -0.00113 18 2PX -0.01027 -0.00014 0.04124 0.14128 -0.00065 19 2PY -0.03210 -0.00018 0.06037 0.28515 -0.00125 20 2PZ 0.00005 -0.06676 -0.00041 0.00046 0.08489 21 3S 0.61946 -0.00028 -0.15276 -0.81186 0.00528 22 3PX 0.34451 -0.00026 -0.05358 -0.19007 0.00164 23 3PY -0.07770 -0.00060 0.10842 0.02810 0.00019 24 3PZ 0.00022 -0.06472 -0.00030 0.00040 0.12384 25 4XX 0.03068 0.00015 -0.03076 0.04796 -0.00030 26 4YY -0.00959 -0.00006 0.02254 0.05169 -0.00033 27 4ZZ -0.02025 0.00006 -0.00868 0.07968 -0.00046 28 4XY 0.00523 -0.00007 -0.00483 -0.01257 0.00014 29 4XZ -0.00001 -0.05449 -0.00028 0.00017 0.03636 30 4YZ -0.00001 0.02200 0.00012 0.00004 0.01330 31 3 H 1S 0.24060 -0.00085 0.06948 -0.15469 0.00013 32 2S 0.19087 0.00123 -0.21279 0.11898 -0.00096 33 4 C 1S 0.01085 0.00009 -0.02316 0.01212 -0.00004 34 2S -0.08207 -0.00111 0.27098 -0.01962 -0.00032 35 2PX -0.15036 0.00172 -0.38288 -0.74721 0.00408 36 2PY -0.19475 0.00452 -0.81622 0.22714 -0.00123 37 2PZ 0.00005 -0.27875 -0.00175 -0.00294 -0.63689 38 3S 0.51539 0.00018 -0.28080 0.43336 0.00040 39 3PX 0.22649 -0.00113 0.37808 1.60202 -0.00985 40 3PY 0.00275 -0.00779 1.47119 -0.98884 0.00480 41 3PZ -0.00031 0.50799 0.00327 0.00752 1.65276 42 4XX 0.06275 -0.00029 0.03402 -0.05932 0.00039 43 4YY 0.01666 -0.00003 0.01155 -0.00788 0.00023 44 4ZZ -0.05160 0.00018 -0.02591 0.05838 -0.00055 45 4XY -0.01254 -0.00012 0.02064 0.07316 -0.00040 46 4XZ 0.00000 0.03052 0.00016 0.00034 0.06504 47 4YZ 0.00014 -0.04337 -0.00022 -0.00057 -0.10054 48 5 Cl 1S 0.01689 0.00002 -0.00934 0.01234 -0.00004 49 2S -0.00010 0.00000 0.00143 -0.00908 0.00004 50 2PX 0.19434 0.00013 -0.05240 0.02684 -0.00002 51 2PY 0.16496 0.00013 -0.03146 -0.05762 0.00034 52 2PZ -0.00070 -0.10467 -0.00044 0.00013 0.03193 53 3S 0.39372 0.00047 -0.21988 0.28856 -0.00105 54 3PX -0.76854 -0.00048 0.21118 -0.03426 -0.00036 55 3PY -0.63015 -0.00066 0.14612 0.20199 -0.00122 56 3PZ 0.00271 0.42724 0.00183 -0.00039 -0.09789 57 4S -0.81402 -0.00177 0.53119 -1.26615 0.00630 58 4PX 1.12243 0.00206 -0.59004 0.64063 -0.00278 59 4PY 0.52888 0.00185 -0.36716 -0.57010 0.00350 60 4PZ -0.00299 -0.63792 -0.00291 -0.00158 -0.25242 61 5XX 0.12591 0.00061 -0.19046 -0.16932 0.00114 62 5YY 0.01119 -0.00082 0.16333 0.05034 -0.00047 63 5ZZ -0.02337 0.00024 -0.01757 0.11185 -0.00050 64 5XY -0.05341 0.00083 -0.13839 0.04908 -0.00004 65 5XZ -0.00009 -0.16981 -0.00091 -0.00164 -0.34805 66 5YZ 0.00003 0.03202 0.00029 0.00090 0.19336 67 6 H 1S -0.03682 0.16979 -0.18922 0.24900 0.31522 68 2S 0.13301 0.08646 -0.22956 0.29409 0.28911 69 7 H 1S -0.03604 -0.16784 -0.19106 0.24577 -0.31786 70 2S 0.13328 -0.08452 -0.23046 0.29127 -0.29253 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.65254 0.70311 0.76448 0.81033 0.82894 1 1 C 1S 0.05541 0.03482 -0.03163 0.00013 -0.03684 2 2S -0.28039 -0.33064 -0.85283 -0.00267 -0.26216 3 2PX 0.98023 0.14052 -0.07168 -0.00053 0.16718 4 2PY 0.05947 -0.77438 -0.21833 0.00126 -0.09065 5 2PZ -0.00019 0.00119 0.00014 0.02216 0.00011 6 3S -0.95286 0.97154 1.96151 0.00512 -0.46717 7 3PX -1.14656 -0.31676 0.98937 0.00031 -0.02279 8 3PY -1.19825 2.94466 0.22430 -0.00176 -0.24506 9 3PZ 0.00107 -0.00326 0.00072 0.03402 0.00005 10 4XX 0.12633 0.08805 0.00216 -0.00043 -0.21210 11 4YY -0.06083 -0.01105 -0.19327 0.00041 0.01165 12 4ZZ -0.05305 -0.04061 0.02428 -0.00030 0.06283 13 4XY -0.07739 -0.04988 0.02906 -0.00017 0.10842 14 4XZ 0.00011 0.00000 0.00008 0.05139 -0.00021 15 4YZ 0.00005 -0.00031 0.00054 0.06063 0.00010 16 2 O 1S -0.04701 -0.00205 -0.01354 -0.00001 -0.00787 17 2S 0.09006 0.13268 -0.08353 0.00095 0.49542 18 2PX 0.33983 0.21527 0.10814 -0.00021 -0.56162 19 2PY -0.04241 -0.24650 0.06534 -0.00039 0.20881 20 2PZ -0.00016 0.00088 -0.00059 -0.11436 -0.00008 21 3S 0.15440 -0.95348 0.31550 -0.00199 -0.46165 22 3PX 0.41856 -0.36014 0.04267 0.00026 1.08747 23 3PY 0.06275 -0.19438 -0.08091 0.00039 -0.27755 24 3PZ 0.00016 -0.00031 0.00049 0.13734 0.00021 25 4XX -0.14164 -0.10146 -0.09430 0.00036 0.23719 26 4YY 0.01976 0.04625 -0.01711 0.00017 0.18134 27 4ZZ 0.02489 0.08545 0.00711 0.00033 0.16488 28 4XY 0.09838 -0.00574 -0.02147 0.00013 -0.04025 29 4XZ -0.00012 -0.00006 0.00002 -0.00059 0.00006 30 4YZ 0.00007 -0.00008 0.00005 0.01129 -0.00003 31 3 H 1S -0.09828 0.19483 -0.69228 0.00266 -0.18474 32 2S -0.40790 1.44443 0.22797 -0.00467 0.06629 33 4 C 1S 0.00035 -0.01010 -0.00501 -0.00009 -0.01779 34 2S -0.15486 0.23797 -0.20166 0.00141 0.19050 35 2PX 0.28361 -0.35482 -0.18791 -0.00078 -0.07596 36 2PY 0.01385 0.31966 -0.13844 0.00139 0.25805 37 2PZ 0.00045 -0.00094 0.00139 0.80749 -0.00104 38 3S 1.21930 -1.50500 -0.04178 -0.00392 -0.34734 39 3PX -1.16332 1.77818 0.69601 0.00118 -0.05799 40 3PY -0.19852 -0.62424 1.03142 -0.00208 -0.45517 41 3PZ -0.00132 0.00234 -0.00234 -1.33557 0.00178 42 4XX -0.01617 0.00185 -0.06264 0.00058 0.10961 43 4YY 0.06101 -0.07823 0.09388 -0.00027 -0.04216 44 4ZZ -0.05070 0.06807 -0.06959 -0.00015 -0.02948 45 4XY 0.05005 -0.01350 -0.08096 -0.00012 0.00207 46 4XZ -0.00011 0.00027 -0.00035 0.02108 -0.00012 47 4YZ 0.00003 0.00005 -0.00021 -0.17328 0.00024 48 5 Cl 1S -0.00847 0.00591 0.01338 -0.00001 -0.00217 49 2S -0.00956 0.00252 0.00417 0.00005 0.00971 50 2PX 0.00568 0.00148 0.03994 -0.00013 -0.02632 51 2PY -0.01135 0.03328 0.01934 0.00000 0.00574 52 2PZ -0.00001 0.00002 -0.00004 -0.01585 0.00003 53 3S -0.22537 0.15730 0.33552 -0.00017 -0.03445 54 3PX -0.01374 0.03022 -0.18789 0.00054 0.10382 55 3PY 0.05298 -0.13937 -0.08797 0.00003 -0.01756 56 3PZ 0.00004 -0.00006 0.00018 0.07557 -0.00014 57 4S 0.71723 -0.89209 -0.64929 -0.00070 -0.04644 58 4PX -0.29779 0.40888 0.40957 -0.00002 -0.05715 59 4PY 0.10090 -0.13749 -0.03585 -0.00035 0.03191 60 4PZ 0.00034 -0.00060 0.00002 0.01728 0.00000 61 5XX -0.11330 -0.16508 0.34024 -0.00021 0.00246 62 5YY -0.03449 0.13592 0.16980 -0.00076 -0.04797 63 5ZZ 0.07979 0.03538 -0.43039 0.00106 0.06640 64 5XY -0.02487 -0.16854 0.19949 -0.00157 -0.21210 65 5XZ 0.00043 -0.00089 0.00077 0.10143 -0.00029 66 5YZ -0.00022 0.00041 -0.00005 0.36664 -0.00108 67 6 H 1S -0.02850 -0.06575 -0.09887 0.62293 -0.31089 68 2S -0.11944 0.37110 -0.35188 -1.35144 0.48740 69 7 H 1S -0.02855 -0.06466 -0.10087 -0.62602 -0.30910 70 2S -0.11825 0.36819 -0.34723 1.35734 0.48336 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.83160 0.87575 0.88553 0.91159 0.94608 1 1 C 1S 0.03181 -0.00008 -0.00558 -0.02625 -0.00003 2 2S -1.02449 -0.00214 -0.51099 -0.76461 -0.00048 3 2PX -0.21181 0.00028 0.00537 -0.15555 0.00060 4 2PY 0.53767 0.00033 0.12816 -0.02081 -0.00018 5 2PZ -0.00098 -0.06669 -0.00002 -0.00007 0.06042 6 3S 2.42124 0.00304 0.77802 1.75057 0.00180 7 3PX 0.47421 -0.00046 -0.16379 0.56449 -0.00036 8 3PY -1.23139 -0.00029 -0.05575 0.26206 0.00177 9 3PZ 0.00180 0.06888 0.00038 0.00005 -0.08892 10 4XX -0.04673 -0.00056 -0.12301 -0.06443 -0.00014 11 4YY 0.04306 0.00005 0.04341 -0.09900 0.00018 12 4ZZ -0.10417 0.00003 -0.01357 0.03949 -0.00006 13 4XY -0.07523 0.00003 -0.02836 -0.02261 0.00012 14 4XZ -0.00001 -0.02355 0.00002 -0.00001 -0.04839 15 4YZ -0.00033 -0.04560 -0.00020 0.00009 -0.09740 16 2 O 1S -0.00766 0.00002 0.00693 0.00633 -0.00002 17 2S -0.05441 0.00093 0.20745 0.08195 -0.00027 18 2PX 0.19799 -0.00106 -0.19677 -0.11932 -0.00007 19 2PY -0.07254 0.00032 0.01040 -0.09385 -0.00012 20 2PZ 0.00037 -0.03667 0.00022 -0.00023 -0.65056 21 3S 0.05745 -0.00211 -0.57949 -0.29659 0.00008 22 3PX -0.24409 0.00176 0.25623 0.08947 0.00051 23 3PY 0.20214 -0.00074 -0.11139 0.01705 -0.00027 24 3PZ -0.00059 0.02192 -0.00020 0.00029 0.77541 25 4XX -0.04316 0.00043 0.09613 0.02936 -0.00014 26 4YY -0.05865 0.00032 0.06227 0.02697 -0.00007 27 4ZZ -0.00756 0.00043 0.09797 0.07433 0.00002 28 4XY 0.06093 0.00010 0.03703 0.01228 0.00008 29 4XZ -0.00010 -0.00531 -0.00004 -0.00001 -0.01404 30 4YZ 0.00008 -0.00903 0.00003 0.00007 -0.03151 31 3 H 1S 0.58076 0.00112 0.45165 -0.01382 0.00061 32 2S -1.98885 -0.00222 -0.65893 -0.22421 0.00002 33 4 C 1S -0.02176 0.00003 0.01091 0.00493 0.00000 34 2S 0.12256 -0.00109 -0.25700 -0.85965 -0.00042 35 2PX -0.22133 0.00039 0.14361 -0.04583 -0.00076 36 2PY 0.24900 -0.00060 -0.17347 -0.41461 -0.00029 37 2PZ -0.00279 -0.30156 0.00137 -0.00045 0.18517 38 3S -0.41490 0.00203 0.45485 1.47668 0.00030 39 3PX 0.21875 -0.00002 -0.10360 0.51180 0.00296 40 3PY 0.06139 0.00016 -0.05262 1.09785 0.00161 41 3PZ 0.00496 0.52599 -0.00288 0.00116 -0.71088 42 4XX 0.07258 -0.00018 -0.03303 -0.14117 -0.00016 43 4YY -0.01736 -0.00044 -0.13656 -0.06337 0.00024 44 4ZZ -0.05239 0.00041 0.11918 0.06650 -0.00016 45 4XY -0.05404 0.00010 0.03040 -0.04875 -0.00012 46 4XZ -0.00021 0.02483 0.00023 -0.00007 0.14079 47 4YZ 0.00061 0.10945 -0.00050 -0.00004 0.09044 48 5 Cl 1S -0.00115 -0.00001 -0.00324 0.00318 -0.00001 49 2S 0.01020 0.00000 -0.00201 0.00334 0.00002 50 2PX -0.01839 -0.00001 0.00177 0.01337 -0.00010 51 2PY -0.01423 -0.00002 -0.00161 0.01824 -0.00008 52 2PZ 0.00010 0.00889 0.00000 0.00002 0.02527 53 3S -0.00744 -0.00029 -0.08183 0.09569 -0.00010 54 3PX 0.06817 0.00006 0.00157 -0.04755 0.00048 55 3PY 0.06403 0.00009 0.00427 -0.09080 0.00031 56 3PZ -0.00046 -0.04086 0.00000 -0.00010 -0.11071 57 4S -0.10017 0.00041 0.13391 -0.32914 -0.00090 58 4PX -0.01357 -0.00009 -0.00802 0.22149 -0.00010 59 4PY -0.14735 -0.00014 0.00987 -0.06013 -0.00129 60 4PZ 0.00017 0.01237 0.00030 -0.00005 0.28235 61 5XX 0.15491 -0.00049 -0.27810 -0.13604 0.00152 62 5YY -0.09901 0.00178 0.69040 -0.40084 -0.00178 63 5ZZ -0.03072 -0.00139 -0.44119 0.52816 0.00020 64 5XY -0.15198 0.00092 0.13962 -0.24555 0.00169 65 5XZ 0.00001 0.35326 -0.00206 0.00029 -0.61919 66 5YZ -0.00116 0.84807 -0.00222 -0.00047 0.16358 67 6 H 1S -0.34569 -0.26705 0.35359 0.35215 -0.19474 68 2S 0.34642 0.62384 -0.37836 -1.09626 -0.13314 69 7 H 1S -0.34176 0.26940 0.35160 0.35225 0.19449 70 2S 0.33635 -0.62699 -0.37295 -1.09728 0.13228 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.99026 0.99308 1.03141 1.06684 1.31766 1 1 C 1S -0.00809 -0.00048 -0.00665 -0.01464 0.03646 2 2S -0.15107 -0.00923 -0.45696 -0.30250 0.38170 3 2PX 0.22153 0.01501 -0.17830 -0.11355 -0.11347 4 2PY -0.10645 -0.00713 0.13963 -0.26847 -0.10212 5 2PZ -0.00630 0.09340 -0.00022 0.00050 0.00017 6 3S 0.74254 0.04814 1.65791 1.08588 -2.52259 7 3PX -0.42763 -0.03136 0.44350 0.90086 -0.91469 8 3PY 1.14141 0.07746 -0.29956 1.92931 -0.75088 9 3PZ 0.05481 -0.82552 0.00185 -0.00310 -0.00079 10 4XX -0.07112 -0.00476 0.05018 -0.07880 0.02372 11 4YY 0.10583 0.00740 -0.13226 0.03606 0.07468 12 4ZZ -0.03105 -0.00221 0.03133 0.02358 -0.10604 13 4XY 0.04607 0.00329 0.06634 -0.11212 -0.01673 14 4XZ -0.00727 0.11138 -0.00026 0.00033 0.00026 15 4YZ -0.00881 0.13000 -0.00012 0.00005 -0.00028 16 2 O 1S 0.00056 0.00008 0.01014 0.00132 0.00063 17 2S -0.05742 -0.00348 0.19783 -0.00206 0.06297 18 2PX -0.20573 -0.01429 -0.04791 0.20642 0.01465 19 2PY -0.11043 -0.00983 -0.27242 0.74123 0.03205 20 2PZ 0.04651 -0.66469 0.00065 -0.00135 -0.00009 21 3S -0.32323 -0.02381 -0.51486 -0.07672 0.03232 22 3PX 0.31829 0.02159 -0.08637 -0.43830 0.04163 23 3PY -0.05803 -0.00049 0.50960 -1.43309 0.09087 24 3PZ -0.07168 1.03903 -0.00137 0.00260 0.00037 25 4XX -0.04536 -0.00300 0.03293 0.03658 0.08403 26 4YY -0.00947 -0.00044 0.05033 -0.06938 0.13036 27 4ZZ 0.04727 0.00331 0.09452 0.04123 -0.17665 28 4XY 0.02136 0.00125 -0.05792 0.08784 0.03133 29 4XZ 0.00203 -0.03200 0.00006 -0.00019 -0.00006 30 4YZ -0.00434 0.06626 -0.00014 0.00021 -0.00007 31 3 H 1S 0.40808 0.02811 -0.10954 0.13559 0.02737 32 2S 0.20519 0.01536 -0.36357 0.68759 0.18046 33 4 C 1S 0.00181 0.00015 -0.02300 -0.00570 -0.15896 34 2S 0.08171 0.00708 0.93754 0.41024 -1.91520 35 2PX -0.20124 -0.01379 0.25550 0.22566 -0.01674 36 2PY -0.13210 -0.00825 -0.03580 -0.14306 0.16625 37 2PZ 0.02267 -0.33943 0.00047 -0.00074 0.00001 38 3S -0.32872 -0.02413 -1.57399 -1.81690 6.08927 39 3PX 1.33807 0.09187 0.25048 0.46399 -0.07355 40 3PY 0.29753 0.01596 0.11689 0.70025 -0.94811 41 3PZ -0.08857 1.34617 -0.00263 0.00370 0.00015 42 4XX -0.06703 -0.00433 -0.06996 -0.03448 -0.13861 43 4YY 0.04278 0.00249 0.07440 0.00848 -0.09022 44 4ZZ 0.00649 0.00081 0.03695 0.03423 -0.07332 45 4XY 0.02440 0.00205 0.08026 -0.04239 0.13862 46 4XZ 0.00910 -0.13675 0.00026 -0.00023 0.00015 47 4YZ 0.00273 -0.04653 0.00020 -0.00015 -0.00014 48 5 Cl 1S -0.00142 -0.00008 0.01989 0.00723 0.00854 49 2S 0.00467 0.00031 -0.00473 -0.00066 0.04153 50 2PX -0.03008 -0.00197 0.07570 0.03076 -0.03343 51 2PY -0.02721 -0.00182 -0.02398 -0.00074 0.00867 52 2PZ -0.00026 0.00270 0.00000 -0.00001 0.00000 53 3S -0.01765 -0.00070 0.48771 0.17550 0.35606 54 3PX 0.15467 0.01023 -0.37493 -0.16536 0.16549 55 3PY 0.11830 0.00795 0.12256 0.01617 -0.04110 56 3PZ 0.00077 -0.00585 -0.00002 0.00008 0.00000 57 4S -0.40442 -0.02896 -0.61188 -0.10522 -1.70323 58 4PX 0.01794 0.00234 0.58254 0.12423 1.00030 59 4PY -0.50938 -0.03449 -0.20220 -0.04997 -0.45427 60 4PZ 0.01251 -0.20373 0.00048 -0.00070 -0.00050 61 5XX 0.40339 0.02628 -0.50799 -0.11670 -0.35433 62 5YY -0.44354 -0.02874 0.14050 -0.06520 0.16580 63 5ZZ 0.01943 0.00109 0.45076 0.23014 0.18037 64 5XY 0.66362 0.04473 0.36871 0.16427 0.33264 65 5XZ -0.03296 0.51251 -0.00083 0.00125 0.00040 66 5YZ 0.01503 -0.23777 0.00030 -0.00068 -0.00014 67 6 H 1S 0.04277 0.10845 -0.14654 -0.05280 -0.55531 68 2S -0.12080 0.56645 0.48463 0.03726 -0.45450 69 7 H 1S 0.05488 -0.10106 -0.14567 -0.05358 -0.55555 70 2S -0.04352 -0.57397 0.48614 0.03476 -0.45453 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.45212 1.49201 1.49301 1.69132 1.76969 1 1 C 1S -0.00005 -0.02515 -0.00049 0.01636 0.00014 2 2S -0.00019 -0.12412 -0.00222 0.53272 -0.00180 3 2PX -0.00012 -0.01363 -0.00037 0.01119 -0.00088 4 2PY 0.00031 0.04755 0.00139 0.06190 0.00072 5 2PZ 0.05035 -0.00370 0.19199 -0.00011 0.05298 6 3S -0.00350 -2.87988 -0.05427 -1.68638 0.00434 7 3PX 0.00232 2.07760 0.03896 -1.07468 -0.00027 8 3PY -0.00181 -0.93560 -0.01867 -0.13869 0.00881 9 3PZ -0.22911 0.00319 -0.08350 -0.00111 0.19571 10 4XX 0.00039 -0.06864 -0.00115 0.10572 0.00229 11 4YY -0.00066 0.11457 0.00086 -0.33477 -0.00283 12 4ZZ 0.00023 -0.05050 0.00015 0.23232 0.00037 13 4XY 0.00050 0.16844 0.00380 -0.23577 0.00402 14 4XZ -0.24996 -0.01018 0.55349 -0.00035 0.15161 15 4YZ -0.53432 0.00819 -0.39444 0.00061 0.03813 16 2 O 1S -0.00011 -0.09406 -0.00175 0.00997 0.00011 17 2S -0.00216 -1.74482 -0.03280 -0.11346 0.00228 18 2PX -0.00050 -0.29462 -0.00571 -0.21881 0.00111 19 2PY 0.00026 0.12127 0.00252 -0.00351 0.00245 20 2PZ -0.06138 -0.00257 0.13281 -0.00029 0.05334 21 3S 0.00650 5.45981 0.10248 -0.15114 -0.00719 22 3PX 0.00218 1.75000 0.03290 0.16311 -0.00358 23 3PY -0.00041 -0.49292 -0.00902 0.10134 -0.00366 24 3PZ 0.08879 -0.00139 0.10456 0.00035 -0.08724 25 4XX -0.00083 -0.59327 -0.01108 0.01512 -0.00206 26 4YY -0.00046 -0.23967 -0.00449 -0.47932 0.00114 27 4ZZ -0.00030 -0.40444 -0.00765 0.41628 0.00223 28 4XY -0.00013 0.04825 0.00020 -0.04147 -0.00524 29 4XZ -0.01552 0.00988 -0.52711 0.00046 0.10866 30 4YZ -0.25959 0.00020 0.00664 0.00091 0.83791 31 3 H 1S -0.00007 0.02346 0.00048 0.33159 0.00535 32 2S -0.00057 -0.18631 -0.00409 0.25965 0.00119 33 4 C 1S 0.00002 -0.00578 -0.00006 -0.04980 0.00031 34 2S 0.00016 0.03389 0.00075 -0.37107 -0.00314 35 2PX 0.00003 -0.01698 -0.00014 -0.18364 0.00244 36 2PY 0.00029 0.11631 0.00224 0.02432 0.00122 37 2PZ -0.05038 0.00035 -0.00483 -0.00005 0.04997 38 3S -0.00017 0.10192 0.00140 1.82615 -0.00324 39 3PX -0.00113 -0.16906 -0.00480 -0.09808 -0.00273 40 3PY -0.00062 -0.29553 -0.00499 -0.69839 0.00125 41 3PZ 0.71796 0.00211 -0.22637 0.00049 -0.28135 42 4XX -0.00036 -0.02518 -0.00087 -0.38394 0.00035 43 4YY 0.00109 0.12592 0.00320 0.57232 0.00106 44 4ZZ -0.00067 -0.11205 -0.00242 -0.18525 -0.00083 45 4XY -0.00033 0.05613 0.00100 -0.26902 0.00271 46 4XZ 0.59078 0.00023 -0.05684 -0.00080 0.50991 47 4YZ 0.02487 0.00209 -0.11074 0.00042 0.11217 48 5 Cl 1S 0.00001 0.00962 0.00017 -0.00423 -0.00001 49 2S -0.00002 0.00870 0.00012 0.01153 -0.00021 50 2PX 0.00004 0.01684 0.00033 -0.03002 0.00015 51 2PY -0.00001 -0.00052 -0.00003 -0.00270 -0.00005 52 2PZ -0.00005 0.00006 -0.00478 0.00000 0.00201 53 3S 0.00020 0.28391 0.00496 -0.08402 -0.00060 54 3PX -0.00021 -0.10286 -0.00198 0.14575 -0.00044 55 3PY 0.00000 -0.00756 -0.00009 -0.00835 0.00016 56 3PZ 0.03040 -0.00024 0.01612 -0.00003 0.00209 57 4S 0.00021 -0.52705 -0.00833 -0.26083 0.00397 58 4PX 0.00010 0.43173 0.00725 0.12633 -0.00224 59 4PY 0.00063 0.09512 0.00228 -0.05522 0.00101 60 4PZ -0.26212 -0.00016 0.02738 -0.00009 0.00080 61 5XX -0.00024 -0.21091 -0.00382 -0.14892 0.00113 62 5YY 0.00042 0.12794 0.00242 0.15414 -0.00075 63 5ZZ -0.00022 0.09658 0.00161 -0.00210 -0.00093 64 5XY -0.00073 -0.11401 -0.00258 -0.02444 -0.00081 65 5XZ 0.32527 0.00045 -0.05179 -0.00004 0.04978 66 5YZ -0.17558 -0.00010 0.02413 0.00011 -0.03650 67 6 H 1S 0.18759 0.00465 -0.09149 -0.19138 -0.03105 68 2S 0.16924 0.23363 -0.10731 0.01880 -0.09139 69 7 H 1S -0.18764 0.00186 0.09167 -0.19160 0.03279 70 2S -0.16870 0.23089 0.11563 0.01831 0.08813 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.77816 1.81938 2.00956 2.10278 2.10476 1 1 C 1S 0.01879 0.02611 0.01115 0.00004 -0.00923 2 2S -0.13981 0.35480 0.24098 -0.00025 -0.02383 3 2PX -0.07716 0.22789 0.16882 -0.00084 0.14617 4 2PY 0.07556 0.12060 0.21567 -0.00134 0.13054 5 2PZ -0.00079 0.00008 -0.00017 0.01976 0.00017 6 3S 0.18674 -2.44076 -0.24832 -0.00284 0.53318 7 3PX -0.03867 0.77769 -0.01341 0.00059 -0.04102 8 3PY 0.84731 -1.72317 0.31631 -0.00519 0.84349 9 3PZ -0.00336 0.00161 -0.00192 -0.37748 -0.00195 10 4XX 0.22816 -0.33890 -0.02082 -0.00019 -0.07707 11 4YY -0.29774 -0.00294 -0.46598 0.00123 -0.00791 12 4ZZ 0.05473 0.37361 0.54948 -0.00128 0.11807 13 4XY 0.40842 -0.05586 0.01617 0.00031 -0.01203 14 4XZ -0.00208 -0.00001 -0.00118 -0.31023 -0.00123 15 4YZ 0.00020 -0.00015 -0.00127 -0.68400 -0.00189 16 2 O 1S 0.00871 -0.04374 0.00375 -0.00002 -0.00021 17 2S 0.20291 -0.50907 -0.03142 -0.00033 0.10816 18 2PX 0.11892 0.13741 0.03626 -0.00004 0.08077 19 2PY 0.24989 -0.08680 0.05593 -0.00063 0.03533 20 2PZ -0.00084 0.00025 -0.00031 -0.03991 -0.00019 21 3S -0.61036 2.50296 0.06891 0.00226 -0.36050 22 3PX -0.32683 0.72737 0.00220 0.00102 -0.18282 23 3PY -0.38457 0.06191 -0.16464 0.00177 -0.20181 24 3PZ 0.00137 -0.00011 0.00086 0.11912 0.00054 25 4XX -0.22210 -0.21994 -0.08879 0.00103 -0.17352 26 4YY 0.01727 -0.42477 0.57174 -0.00255 0.37890 27 4ZZ 0.32021 0.34277 -0.44352 0.00142 -0.17206 28 4XY -0.53277 -0.17052 -0.02535 0.00177 -0.31353 29 4XZ -0.00025 -0.00034 0.00124 0.14412 0.00044 30 4YZ -0.00763 0.00050 0.00066 0.39249 0.00095 31 3 H 1S 0.58574 -0.17578 0.45816 -0.00275 0.13896 32 2S 0.13757 -0.41335 0.05299 -0.00099 0.32252 33 4 C 1S 0.02635 -0.05512 -0.00022 -0.00005 0.00256 34 2S -0.39277 -0.33674 0.27897 0.00005 -0.18658 35 2PX 0.24900 -0.04530 -0.07660 0.00007 -0.01863 36 2PY 0.11903 -0.11013 -0.01318 -0.00013 0.00508 37 2PZ -0.00056 0.00016 -0.00006 0.03929 0.00010 38 3S -0.08189 1.97732 -0.50638 0.00248 -0.03417 39 3PX -0.33574 -0.71976 -0.00007 -0.00380 1.06697 40 3PY 0.10275 0.13719 0.40626 -0.00071 -0.27201 41 3PZ 0.00433 -0.00128 0.00282 0.76482 0.00294 42 4XX 0.04827 0.29071 -0.50188 -0.00007 0.56012 43 4YY 0.06678 -0.71855 -0.05425 -0.00068 -0.01050 44 4ZZ -0.05254 0.41702 0.54656 0.00052 -0.51054 45 4XY 0.30317 -0.06697 -0.14213 0.00314 -0.73365 46 4XZ -0.00553 0.00112 -0.00190 -0.63615 -0.00267 47 4YZ -0.00086 -0.00028 0.00013 0.33679 0.00171 48 5 Cl 1S -0.00072 0.00103 0.00295 0.00004 -0.01531 49 2S -0.02008 0.02371 -0.03214 -0.00019 0.09523 50 2PX 0.01378 -0.00745 0.02210 0.00018 -0.07573 51 2PY -0.00308 0.01110 -0.01605 -0.00005 0.03450 52 2PZ -0.00002 0.00001 -0.00002 -0.00479 0.00000 53 3S -0.06221 0.08101 0.01819 0.00089 -0.27037 54 3PX -0.03787 0.00934 -0.07283 -0.00071 0.27857 55 3PY 0.01166 -0.02852 0.06021 0.00019 -0.12937 56 3PZ -0.00005 0.00000 0.00004 0.01048 -0.00004 57 4S 0.38414 -0.23509 0.33229 0.00122 -0.74684 58 4PX -0.21587 0.17831 -0.22759 -0.00033 0.36106 59 4PY 0.09893 -0.02804 -0.00872 0.00079 -0.20598 60 4PZ -0.00007 0.00008 -0.00028 -0.10028 -0.00061 61 5XX 0.11205 -0.04370 0.10832 0.00028 -0.18914 62 5YY -0.07875 0.02082 -0.06996 -0.00048 0.21590 63 5ZZ -0.08683 0.07922 -0.13403 -0.00060 0.33454 64 5XY -0.06671 0.12175 -0.08734 -0.00059 0.28122 65 5XZ -0.00051 0.00010 -0.00008 -0.01501 0.00020 66 5YZ 0.00033 -0.00007 0.00004 0.00365 -0.00011 67 6 H 1S 0.06799 -0.27187 -0.25652 0.38355 0.23243 68 2S -0.19346 -0.12637 0.03206 0.15304 0.02525 69 7 H 1S 0.06666 -0.27166 -0.25825 -0.38362 0.22944 70 2S -0.19622 -0.12537 0.03069 -0.15319 0.02393 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.20758 2.30033 2.49506 2.56998 2.81498 1 1 C 1S 0.00009 -0.11169 -0.03648 -0.00007 -0.05645 2 2S 0.00031 -0.13603 -0.02468 0.00013 -0.11947 3 2PX 0.00001 0.09638 0.22249 0.00031 0.26387 4 2PY 0.00003 0.17323 0.14203 -0.00007 -0.05690 5 2PZ 0.13895 0.00015 0.00030 -0.23290 0.00008 6 3S -0.00124 1.69685 1.68000 0.00151 0.50251 7 3PX -0.00058 0.24234 0.48433 0.00053 0.38218 8 3PY 0.00062 0.70798 0.95764 0.00104 -0.27191 9 3PZ 0.04675 -0.00020 0.00007 -0.31608 0.00053 10 4XX -0.00057 0.63164 -0.42476 -0.00086 0.49366 11 4YY 0.00028 -0.08413 0.76765 0.00047 -0.56301 12 4ZZ 0.00054 -0.86869 -0.37783 0.00008 -0.17005 13 4XY 0.00030 -0.41367 0.55723 0.00086 0.96485 14 4XZ -0.04670 0.00042 -0.00083 0.94696 -0.00015 15 4YZ 0.34622 -0.00066 -0.00029 -0.22241 0.00081 16 2 O 1S 0.00002 0.00029 0.01432 0.00001 0.00295 17 2S 0.00040 -0.37227 0.46960 0.00030 -0.22646 18 2PX 0.00041 -0.46016 0.33778 0.00020 0.01354 19 2PY -0.00010 0.17872 -0.06421 -0.00005 0.04652 20 2PZ 0.04530 -0.00019 0.00014 0.01102 -0.00001 21 3S -0.00061 -0.07046 -0.86386 -0.00068 0.56195 22 3PX -0.00022 0.08722 -0.46996 -0.00047 0.42289 23 3PY -0.00006 -0.29828 -0.13883 0.00005 0.28607 24 3PZ -0.17244 -0.00003 -0.00044 0.46605 -0.00007 25 4XX 0.00025 -0.11584 -0.04021 -0.00052 0.63543 26 4YY 0.00033 -0.05647 0.06885 -0.00021 -0.45577 27 4ZZ -0.00014 -0.12073 0.27174 0.00094 -0.08560 28 4XY 0.00006 -0.41307 -0.19469 0.00031 0.59075 29 4XZ -0.42541 -0.00021 -0.00069 0.92843 -0.00008 30 4YZ -0.11826 0.00004 0.00037 -0.32549 0.00030 31 3 H 1S 0.00066 -0.11961 -0.27207 -0.00058 0.29571 32 2S 0.00034 0.07048 0.30904 0.00075 -0.40893 33 4 C 1S 0.00000 0.03136 0.05858 0.00006 0.04194 34 2S -0.00024 0.32103 -0.00825 0.00005 -0.16623 35 2PX 0.00003 0.03866 0.25205 0.00022 0.10481 36 2PY 0.00004 0.01799 0.16144 0.00016 0.19689 37 2PZ 0.08324 0.00011 0.00003 0.00179 0.00002 38 3S 0.00046 -1.39151 -1.45480 -0.00154 -0.30152 39 3PX -0.00011 0.55523 0.67431 0.00093 0.33631 40 3PY -0.00062 0.67362 0.56499 0.00028 0.22843 41 3PZ 0.40215 0.00088 0.00006 0.18684 -0.00015 42 4XX -0.00083 -0.13309 -0.60044 -0.00041 0.16770 43 4YY -0.00004 -0.27797 0.26753 0.00003 -0.26528 44 4ZZ 0.00094 0.42224 0.48586 0.00051 0.24367 45 4XY 0.00033 -0.26643 -0.54191 -0.00059 -0.48253 46 4XZ 0.08945 -0.00034 -0.00034 0.03590 0.00005 47 4YZ 1.00823 0.00068 -0.00083 0.35757 -0.00005 48 5 Cl 1S 0.00000 0.00481 0.00432 0.00000 -0.00576 49 2S -0.00005 -0.01624 -0.01107 0.00002 0.03652 50 2PX 0.00002 0.01827 0.00837 0.00000 -0.01560 51 2PY -0.00003 0.00067 -0.00798 0.00000 0.00877 52 2PZ -0.00494 -0.00001 0.00000 -0.00145 0.00001 53 3S 0.00003 0.11479 0.11151 0.00008 -0.12725 54 3PX -0.00001 -0.08648 -0.04785 -0.00001 0.04828 55 3PY 0.00008 0.00249 0.01952 -0.00003 -0.02733 56 3PZ 0.02119 0.00005 0.00001 0.00490 -0.00004 57 4S 0.00021 0.05217 -0.05345 -0.00033 -0.15855 58 4PX -0.00017 -0.04723 0.00882 0.00017 0.07077 59 4PY 0.00008 -0.05970 -0.03150 -0.00002 -0.08429 60 4PZ -0.10553 -0.00016 0.00001 -0.03258 0.00002 61 5XX 0.00004 0.04410 -0.03125 -0.00007 0.01318 62 5YY 0.00000 -0.08414 -0.00282 0.00007 0.06853 63 5ZZ -0.00023 -0.03394 -0.02646 0.00006 0.11426 64 5XY -0.00021 0.02120 -0.06156 -0.00002 0.08457 65 5XZ 0.00912 -0.00002 -0.00001 -0.00226 0.00004 66 5YZ -0.03506 -0.00005 0.00006 -0.01523 -0.00005 67 6 H 1S 0.58537 -0.07054 -0.14108 0.18599 -0.02213 68 2S -0.06688 -0.00472 0.04155 -0.02188 0.01452 69 7 H 1S -0.58572 -0.07186 -0.14031 -0.18604 -0.02215 70 2S 0.06698 -0.00467 0.04122 0.02214 0.01465 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.93230 3.78776 4.01552 4.23815 4.33650 1 1 C 1S -0.03795 0.03178 -0.34711 0.26622 -0.19478 2 2S -1.33482 -0.47440 2.15468 -1.45421 1.15368 3 2PX 1.26202 0.01677 0.20292 -0.13173 0.08476 4 2PY -0.38830 0.03905 -0.04100 0.09758 -0.10454 5 2PZ 0.00057 -0.00001 0.00003 -0.00004 0.00000 6 3S -1.79191 -2.59633 0.46480 -0.36750 0.75009 7 3PX 0.79773 1.41895 0.17366 -0.80502 0.41555 8 3PY -0.42412 -0.86848 -0.18237 0.21840 -0.05073 9 3PZ 0.00042 0.00097 0.00038 -0.00065 0.00047 10 4XX -0.76567 0.26906 -1.50808 1.25674 -0.99772 11 4YY 0.30559 0.19344 -1.30085 0.99004 -0.82337 12 4ZZ 0.42093 0.30350 -1.26764 0.91605 -0.66445 13 4XY 0.22246 0.03476 0.17329 0.03618 -0.11645 14 4XZ -0.00053 -0.00001 -0.00019 0.00017 -0.00013 15 4YZ 0.00011 0.00005 0.00018 -0.00001 -0.00001 16 2 O 1S -0.02906 -0.53806 -0.01868 0.09914 -0.03005 17 2S -0.73824 -0.32526 0.07660 0.13391 -0.06345 18 2PX 0.30480 -0.25440 0.19994 -0.09858 0.08245 19 2PY -0.10840 0.06921 -0.04686 0.03664 -0.04182 20 2PZ 0.00014 -0.00010 0.00010 -0.00006 0.00006 21 3S 2.97466 6.31444 0.35980 -1.64801 0.60052 22 3PX 1.73974 1.38646 0.27009 -0.58015 0.30708 23 3PY -0.53744 -0.30550 -0.09101 0.19507 -0.08955 24 3PZ 0.00079 0.00052 0.00003 -0.00018 0.00005 25 4XX 1.32241 -1.51731 0.16077 0.06992 0.08078 26 4YY -0.38222 -1.86961 -0.07491 0.31256 -0.06516 27 4ZZ -0.60937 -1.85528 -0.08112 0.40081 -0.17522 28 4XY -0.77242 -0.06315 -0.08756 0.12955 -0.07938 29 4XZ 0.00104 0.00014 0.00006 -0.00014 0.00010 30 4YZ -0.00035 -0.00001 -0.00006 0.00007 -0.00005 31 3 H 1S -0.01546 0.01403 0.16126 -0.03459 0.04934 32 2S -0.00577 -0.16521 -0.33147 0.28908 -0.26792 33 4 C 1S -0.02326 -0.02294 -0.31563 -0.14388 0.36323 34 2S 0.09386 0.13586 1.71595 0.76338 -2.08809 35 2PX -0.04487 -0.04567 -0.04440 0.07444 -0.07419 36 2PY -0.02002 0.01623 -0.05247 0.07120 -0.08018 37 2PZ 0.00002 0.00009 -0.00002 -0.00001 -0.00001 38 3S 0.27488 0.41619 1.46978 0.99253 -2.17314 39 3PX -0.13883 -0.18870 0.05546 -0.02675 -0.02518 40 3PY -0.16803 -0.05330 0.05142 -0.15567 0.11071 41 3PZ -0.00024 -0.00067 -0.00007 0.00030 -0.00016 42 4XX -0.08052 -0.03921 -1.04029 -0.55329 1.51933 43 4YY 0.03962 -0.15822 -1.10660 -0.60955 1.44999 44 4ZZ -0.11252 -0.03832 -1.25078 -0.57400 1.34363 45 4XY 0.10969 -0.01479 0.06396 -0.20357 0.09741 46 4XZ -0.00002 0.00001 0.00002 -0.00011 0.00004 47 4YZ 0.00003 0.00003 0.00003 0.00003 0.00002 48 5 Cl 1S 0.00395 0.01698 0.04812 0.13232 0.09376 49 2S -0.00642 -0.05528 -0.21761 -0.63660 -0.44267 50 2PX 0.00211 0.00358 0.00287 -0.01390 -0.00966 51 2PY -0.00250 0.00167 -0.00176 0.00346 0.00444 52 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00001 53 3S 0.12308 0.55103 1.52511 4.25163 3.04666 54 3PX -0.01284 -0.02953 0.01707 0.09179 -0.00882 55 3PY 0.00478 -0.01014 -0.01125 -0.02286 0.00321 56 3PZ 0.00003 0.00005 -0.00004 -0.00001 -0.00001 57 4S -0.13980 -0.23308 -0.25946 0.09123 0.40577 58 4PX 0.11239 0.19433 0.16532 -0.08323 -0.21006 59 4PY 0.03825 0.04499 -0.04815 -0.02722 0.10914 60 4PZ -0.00003 0.00000 0.00003 -0.00007 0.00013 61 5XX -0.05948 -0.24016 -0.65944 -1.91222 -1.38764 62 5YY -0.00096 -0.16450 -0.65810 -1.93431 -1.35507 63 5ZZ -0.01812 -0.16510 -0.66283 -1.94780 -1.33667 64 5XY -0.03614 -0.01746 -0.02807 0.01587 0.01617 65 5XZ -0.00001 -0.00003 -0.00002 0.00003 0.00000 66 5YZ 0.00003 0.00003 0.00001 -0.00001 -0.00001 67 6 H 1S 0.00951 -0.01533 0.11424 0.04151 -0.03922 68 2S 0.05924 0.04849 -0.37953 -0.16903 0.35601 69 7 H 1S 0.00952 -0.01538 0.11430 0.04141 -0.03913 70 2S 0.05942 0.04921 -0.37959 -0.16922 0.35606 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05426 2 2S -0.07572 0.36605 3 2PX -0.00631 0.00560 0.42738 4 2PY 0.00765 -0.00370 -0.01263 0.43461 5 2PZ -0.00001 0.00001 0.00008 -0.00018 0.26072 6 3S -0.14643 0.27172 0.08241 -0.07722 0.00008 7 3PX -0.03271 0.05241 0.07109 -0.00699 0.00000 8 3PY 0.01313 -0.02420 0.00678 0.11601 0.00001 9 3PZ -0.00002 0.00003 -0.00004 0.00002 0.14808 10 4XX -0.01622 -0.00239 -0.01495 0.01161 -0.00001 11 4YY -0.01859 -0.00202 0.01791 -0.01830 0.00004 12 4ZZ -0.01039 -0.01931 0.00723 -0.00131 -0.00001 13 4XY 0.00200 -0.00443 0.01626 0.01049 -0.00002 14 4XZ -0.00001 0.00002 0.00000 -0.00002 -0.01826 15 4YZ 0.00001 -0.00003 -0.00001 0.00005 0.00727 16 2 O 1S 0.01181 -0.01309 0.04809 -0.01553 0.00002 17 2S -0.02468 0.02896 -0.11891 0.03755 -0.00006 18 2PX -0.09897 0.22060 -0.35386 0.13816 -0.00028 19 2PY 0.02715 -0.07392 0.14169 0.04482 0.00032 20 2PZ -0.00001 0.00002 -0.00034 0.00034 0.36175 21 3S 0.01199 -0.06916 0.02649 -0.00347 0.00002 22 3PX -0.04768 0.09912 -0.16703 0.06304 -0.00014 23 3PY 0.01205 -0.03423 0.06292 -0.00008 0.00022 24 3PZ 0.00001 -0.00002 -0.00019 0.00023 0.22324 25 4XX -0.00909 0.01893 -0.01994 0.01408 -0.00002 26 4YY 0.00115 -0.00115 -0.00136 -0.00739 0.00000 27 4ZZ 0.00218 -0.00288 0.00121 -0.00123 0.00002 28 4XY 0.00409 -0.00829 0.01122 0.00893 0.00002 29 4XZ 0.00000 0.00001 -0.00002 0.00002 0.02300 30 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00639 31 3 H 1S -0.06320 0.12168 0.06194 -0.25261 0.00031 32 2S -0.01000 0.01923 0.03149 -0.20847 0.00020 33 4 C 1S 0.01194 -0.02452 -0.04588 -0.04536 0.00001 34 2S -0.02355 0.04515 0.09393 0.09197 -0.00003 35 2PX 0.04989 -0.10826 -0.14832 -0.15817 0.00002 36 2PY 0.05129 -0.11367 -0.17573 -0.15136 0.00007 37 2PZ 0.00002 -0.00005 -0.00007 -0.00001 0.04686 38 3S 0.00398 0.00421 0.08474 0.14117 -0.00012 39 3PX 0.01128 -0.02916 -0.06314 -0.07647 0.00000 40 3PY 0.00718 -0.02642 -0.08241 -0.09276 0.00009 41 3PZ 0.00001 -0.00003 -0.00001 -0.00005 0.00490 42 4XX -0.00311 0.00540 -0.00395 0.00768 0.00000 43 4YY -0.00207 0.00291 0.00357 -0.00651 0.00000 44 4ZZ 0.00227 -0.00548 -0.00633 -0.00537 0.00000 45 4XY -0.00617 0.01236 0.00936 0.00574 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00643 47 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00295 48 5 Cl 1S 0.00084 -0.00131 -0.00288 0.00076 0.00000 49 2S -0.00387 0.00642 0.01170 -0.00235 0.00000 50 2PX 0.01022 -0.02204 -0.03066 -0.01035 -0.00001 51 2PY 0.00636 -0.01595 -0.01434 -0.00072 -0.00001 52 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00485 53 3S 0.00754 -0.01521 -0.03153 0.01080 0.00000 54 3PX -0.02589 0.06135 0.08460 0.02588 0.00003 55 3PY -0.01700 0.04242 0.03882 0.00334 0.00003 56 3PZ 0.00001 0.00001 0.00000 0.00003 -0.01336 57 4S 0.00213 -0.00359 -0.00556 -0.00919 0.00005 58 4PX -0.01542 0.03477 0.04621 0.02726 -0.00003 59 4PY -0.01445 0.03458 0.03440 0.01368 0.00003 60 4PZ 0.00000 0.00001 0.00001 0.00002 -0.01004 61 5XX -0.00107 0.00188 0.00641 0.00645 -0.00001 62 5YY 0.00066 -0.00187 -0.00707 -0.00581 0.00000 63 5ZZ -0.00065 0.00096 -0.00132 0.00155 0.00000 64 5XY -0.00232 0.00525 0.00796 0.00244 0.00000 65 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00152 66 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00029 67 6 H 1S 0.00839 -0.02216 -0.02354 -0.02514 -0.01076 68 2S 0.01134 -0.02588 -0.02716 -0.04643 -0.00608 69 7 H 1S 0.00839 -0.02217 -0.02356 -0.02508 0.01079 70 2S 0.01134 -0.02588 -0.02722 -0.04631 0.00610 6 7 8 9 10 6 3S 0.27542 7 3PX 0.04978 0.03426 8 3PY -0.01903 0.00321 0.04556 9 3PZ 0.00003 -0.00002 0.00002 0.08560 10 4XX -0.01082 -0.00506 -0.00105 0.00000 0.00295 11 4YY 0.00879 0.00557 -0.00089 0.00001 -0.00240 12 4ZZ -0.01079 -0.00196 0.00120 -0.00001 -0.00026 13 4XY -0.00382 -0.00471 -0.00142 -0.00001 0.00122 14 4XZ 0.00002 0.00001 -0.00001 -0.01117 0.00000 15 4YZ -0.00003 -0.00001 0.00001 0.00381 0.00000 16 2 O 1S 0.02523 -0.00160 0.00383 0.00000 -0.01189 17 2S -0.07071 0.00972 -0.01245 0.00001 0.02302 18 2PX 0.11705 -0.01007 0.04591 -0.00006 -0.00110 19 2PY -0.00214 0.10408 0.09876 0.00010 -0.02946 20 2PZ -0.00010 -0.00015 0.00009 0.21222 0.00004 21 3S -0.14333 0.03757 -0.01878 0.00001 0.02056 22 3PX 0.05268 0.00191 0.02680 -0.00004 -0.00347 23 3PY 0.01061 0.06802 0.05791 0.00007 -0.01993 24 3PZ -0.00009 -0.00010 0.00006 0.13146 0.00003 25 4XX 0.01203 -0.00035 0.00422 -0.00001 -0.00014 26 4YY 0.00159 -0.00328 -0.00306 0.00000 0.00010 27 4ZZ -0.00046 -0.00125 -0.00008 0.00001 -0.00006 28 4XY -0.00442 0.00378 0.00596 0.00001 -0.00101 29 4XZ 0.00000 -0.00001 0.00001 0.01335 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00376 0.00000 31 3 H 1S 0.15120 0.04622 -0.05949 0.00009 -0.01438 32 2S 0.06470 0.03867 -0.03124 0.00003 -0.01587 33 4 C 1S 0.00839 0.00734 -0.00100 0.00001 -0.00334 34 2S 0.00241 -0.00682 0.00860 -0.00001 0.00525 35 2PX -0.09058 -0.02611 -0.02630 -0.00001 0.00347 36 2PY -0.06675 -0.04589 -0.02153 0.00000 -0.00754 37 2PZ -0.00002 -0.00002 0.00001 0.00228 0.00000 38 3S -0.06141 -0.03994 -0.00259 -0.00003 0.01748 39 3PX -0.01296 -0.01179 -0.01000 -0.00001 0.00106 40 3PY 0.00518 -0.00635 -0.00457 0.00002 -0.00865 41 3PZ 0.00000 0.00001 0.00001 -0.00998 -0.00001 42 4XX 0.00425 0.00105 0.00339 0.00001 0.00047 43 4YY 0.00130 0.00173 -0.00281 0.00000 -0.00027 44 4ZZ -0.00398 -0.00266 -0.00135 0.00000 -0.00017 45 4XY 0.01342 0.00235 0.00140 0.00000 -0.00034 46 4XZ 0.00000 0.00000 0.00000 -0.00378 0.00000 47 4YZ 0.00000 0.00000 0.00000 -0.00289 0.00000 48 5 Cl 1S -0.00336 -0.00239 -0.00015 0.00000 0.00008 49 2S 0.01238 0.00856 -0.00078 0.00000 -0.00047 50 2PX -0.07117 -0.00664 -0.01095 0.00000 0.00435 51 2PY -0.06442 0.00696 -0.02257 -0.00001 -0.00102 52 2PZ 0.00003 0.00002 -0.00006 0.00800 0.00000 53 3S -0.02231 -0.00771 0.00584 0.00001 0.00129 54 3PX 0.16641 -0.00387 0.02604 -0.00001 -0.01142 55 3PY 0.17266 -0.01795 0.05361 0.00004 0.00193 56 3PZ -0.00009 -0.00004 0.00017 -0.01764 0.00001 57 4S 0.00821 0.00830 0.00586 0.00002 -0.00565 58 4PX 0.07602 -0.00857 0.01148 -0.00001 -0.00105 59 4PY 0.10669 -0.00403 0.03202 0.00002 -0.00036 60 4PZ -0.00004 -0.00002 0.00010 -0.00949 0.00000 61 5XX -0.00606 0.00081 -0.00059 0.00000 0.00137 62 5YY 0.00180 -0.00149 0.00019 0.00000 -0.00038 63 5ZZ 0.00188 -0.00014 0.00035 0.00000 -0.00028 64 5XY 0.00544 0.00310 -0.00032 0.00000 -0.00081 65 5XZ 0.00001 0.00000 0.00000 0.00038 0.00000 66 5YZ 0.00000 0.00000 0.00000 -0.00085 0.00000 67 6 H 1S -0.02344 -0.01757 -0.00831 0.00582 -0.00098 68 2S -0.01991 -0.00673 -0.01032 0.00421 -0.00284 69 7 H 1S -0.02344 -0.01757 -0.00831 -0.00584 -0.00097 70 2S -0.01991 -0.00675 -0.01034 -0.00425 -0.00283 11 12 13 14 15 11 4YY 0.00312 12 4ZZ 0.00063 0.00136 13 4XY -0.00137 0.00070 0.00433 14 4XZ 0.00000 0.00000 0.00000 0.00175 15 4YZ 0.00000 0.00000 0.00000 -0.00030 0.00031 16 2 O 1S 0.00491 0.00445 0.00655 -0.00001 0.00000 17 2S -0.01211 -0.00979 -0.01260 0.00002 0.00000 18 2PX -0.01030 -0.01589 -0.02454 0.00002 -0.00001 19 2PY 0.03230 0.00364 -0.04152 0.00001 -0.00004 20 2PZ -0.00001 -0.00003 0.00001 -0.02942 0.00822 21 3S -0.00459 -0.00397 -0.01250 0.00001 0.00000 22 3PX -0.00261 -0.00711 -0.01504 0.00001 -0.00001 23 3PY 0.02197 0.00116 -0.03072 0.00001 -0.00003 24 3PZ -0.00001 -0.00002 0.00001 -0.01847 0.00493 25 4XX -0.00077 -0.00115 -0.00113 0.00000 0.00000 26 4YY -0.00020 0.00024 0.00109 0.00000 0.00000 27 4ZZ 0.00005 0.00024 0.00041 0.00000 0.00000 28 4XY 0.00110 0.00050 -0.00097 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00178 0.00056 30 4YZ 0.00000 0.00000 0.00000 0.00053 -0.00014 31 3 H 1S 0.01808 -0.00476 -0.01421 0.00001 -0.00005 32 2S 0.01986 -0.00058 -0.01977 0.00002 -0.00004 33 4 C 1S -0.00027 0.00072 -0.00837 0.00000 -0.00001 34 2S -0.00029 -0.00195 0.01621 0.00000 0.00001 35 2PX 0.00035 0.00216 -0.01576 0.00001 -0.00001 36 2PY 0.01242 0.00353 -0.01283 0.00001 -0.00002 37 2PZ 0.00000 0.00001 -0.00001 0.01105 0.00769 38 3S -0.01283 -0.00005 0.03187 -0.00002 0.00004 39 3PX 0.00071 0.00028 -0.00700 0.00001 -0.00001 40 3PY 0.01087 0.00035 -0.01343 0.00001 -0.00002 41 3PZ 0.00000 0.00001 -0.00001 0.00678 0.00313 42 4XX -0.00073 -0.00038 -0.00073 0.00000 0.00000 43 4YY 0.00038 -0.00010 -0.00011 0.00000 0.00000 44 4ZZ 0.00043 0.00021 -0.00005 0.00000 0.00000 45 4XY 0.00014 -0.00039 0.00063 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00036 -0.00029 47 4YZ 0.00000 0.00000 0.00000 0.00102 0.00033 48 5 Cl 1S -0.00016 0.00011 -0.00031 0.00000 0.00000 49 2S 0.00039 -0.00051 0.00140 0.00000 0.00000 50 2PX -0.00334 0.00000 -0.00309 0.00000 0.00000 51 2PY -0.00017 0.00013 0.00004 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00014 0.00160 53 3S -0.00172 0.00022 -0.00239 0.00000 0.00000 54 3PX 0.00903 0.00142 0.00853 0.00001 0.00000 55 3PY 0.00078 -0.00047 -0.00012 0.00000 -0.00001 56 3PZ 0.00000 0.00000 0.00000 -0.00034 -0.00424 57 4S 0.00461 0.00049 -0.00575 0.00000 0.00000 58 4PX 0.00062 0.00021 0.00829 0.00000 0.00000 59 4PY 0.00091 -0.00042 0.00013 0.00000 0.00000 60 4PZ 0.00000 0.00000 0.00000 -0.00104 -0.00287 61 5XX -0.00113 -0.00022 0.00090 0.00000 0.00000 62 5YY 0.00053 0.00003 -0.00078 0.00000 0.00000 63 5ZZ 0.00008 0.00002 0.00002 0.00000 0.00000 64 5XY 0.00035 -0.00002 0.00026 0.00000 0.00000 65 5XZ 0.00000 0.00000 0.00000 -0.00049 -0.00025 66 5YZ 0.00000 0.00000 0.00000 0.00037 0.00013 67 6 H 1S 0.00443 0.00058 0.00188 -0.00658 -0.00371 68 2S 0.00478 0.00083 -0.00293 -0.00483 -0.00286 69 7 H 1S 0.00442 0.00059 0.00189 0.00659 0.00371 70 2S 0.00475 0.00083 -0.00291 0.00485 0.00285 16 17 18 19 20 16 2 O 1S 2.07891 17 2S -0.18354 0.51374 18 2PX 0.04262 -0.07794 0.63600 19 2PY -0.01365 0.01339 0.05670 0.81540 20 2PZ 0.00002 -0.00001 0.00001 -0.00027 0.53742 21 3S -0.24083 0.57644 -0.30353 0.14074 -0.00016 22 3PX 0.03473 -0.06575 0.32863 0.08272 -0.00005 23 3PY -0.01220 0.01557 0.06921 0.54051 -0.00019 24 3PZ 0.00001 -0.00001 -0.00004 -0.00019 0.33436 25 4XX -0.01036 -0.00972 0.04395 0.00096 0.00000 26 4YY -0.01124 -0.01025 -0.00325 -0.01914 0.00000 27 4ZZ -0.01407 -0.00466 -0.00313 -0.00371 0.00003 28 4XY -0.00059 -0.00012 -0.00511 0.03274 0.00000 29 4XZ 0.00000 0.00000 0.00001 0.00000 0.03340 30 4YZ 0.00000 0.00001 0.00000 0.00001 -0.00959 31 3 H 1S 0.00742 -0.02265 -0.01092 0.10459 -0.00007 32 2S 0.00289 -0.01412 -0.00670 0.22776 -0.00023 33 4 C 1S -0.00248 0.00492 0.02460 0.03266 -0.00002 34 2S 0.00577 -0.01215 -0.05271 -0.06462 0.00004 35 2PX -0.00947 0.02371 0.05585 0.06110 -0.00008 36 2PY -0.00017 0.00675 0.05651 0.06724 -0.00009 37 2PZ -0.00001 0.00002 0.00006 0.00001 -0.05861 38 3S -0.00022 0.00473 -0.12882 -0.27964 0.00020 39 3PX 0.00112 -0.00043 0.03847 0.02404 -0.00006 40 3PY 0.00328 -0.00487 0.07168 0.12477 -0.00007 41 3PZ 0.00000 0.00001 0.00004 0.00011 -0.05382 42 4XX -0.00122 0.00280 0.01227 0.00574 0.00002 43 4YY -0.00032 0.00023 -0.00371 0.00000 0.00000 44 4ZZ 0.00000 0.00039 -0.00078 -0.00201 -0.00001 45 4XY 0.00016 -0.00036 -0.00098 -0.00320 0.00000 46 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00783 47 4YZ 0.00000 0.00000 0.00001 -0.00001 -0.01132 48 5 Cl 1S -0.00009 0.00045 0.00232 0.00088 0.00000 49 2S 0.00038 -0.00159 -0.00930 -0.00616 -0.00001 50 2PX -0.00382 0.00717 0.02964 0.01732 0.00004 51 2PY -0.00102 -0.00245 -0.00079 -0.01142 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00001 -0.00214 53 3S -0.00127 0.00270 0.02526 0.00342 0.00004 54 3PX 0.01026 -0.01735 -0.08165 -0.04891 -0.00011 55 3PY 0.00270 0.00654 0.00217 0.03176 -0.00001 56 3PZ 0.00000 0.00000 0.00001 -0.00002 0.00701 57 4S 0.00014 -0.00367 0.01645 0.07114 -0.00002 58 4PX 0.00405 -0.00381 -0.04976 -0.07533 -0.00003 59 4PY 0.00183 0.00236 -0.00153 0.02267 -0.00001 60 4PZ 0.00000 0.00000 0.00001 0.00000 0.00904 61 5XX -0.00059 0.00096 -0.00283 -0.00622 0.00001 62 5YY 0.00013 0.00052 0.00516 0.00531 0.00000 63 5ZZ 0.00030 -0.00018 0.00126 -0.00134 0.00000 64 5XY 0.00054 -0.00185 -0.00455 -0.00015 -0.00001 65 5XZ 0.00000 0.00000 -0.00001 0.00000 0.00280 66 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00336 67 6 H 1S 0.00194 -0.00233 -0.00750 -0.00824 0.04891 68 2S -0.00161 0.00380 -0.00310 0.02706 0.03835 69 7 H 1S 0.00193 -0.00231 -0.00743 -0.00830 -0.04899 70 2S -0.00161 0.00381 -0.00302 0.02684 -0.03853 21 22 23 24 25 21 3S 0.76534 22 3PX -0.16889 0.17674 23 3PY 0.08833 0.07097 0.36375 24 3PZ -0.00009 -0.00005 -0.00014 0.20822 25 4XX -0.02665 0.02231 0.00225 0.00000 0.00336 26 4YY -0.01390 -0.00259 -0.01245 0.00000 -0.00001 27 4ZZ -0.00506 -0.00183 -0.00264 0.00002 -0.00005 28 4XY 0.00754 -0.00053 0.02048 0.00000 -0.00037 29 4XZ -0.00001 0.00000 0.00000 0.02073 0.00000 30 4YZ 0.00001 0.00000 0.00001 -0.00598 0.00000 31 3 H 1S -0.00385 0.00458 0.09052 -0.00007 -0.00225 32 2S 0.02749 0.01571 0.16953 -0.00016 -0.00343 33 4 C 1S 0.00728 0.01661 0.02712 -0.00002 0.00025 34 2S -0.01485 -0.03518 -0.05506 0.00004 -0.00071 35 2PX 0.03162 0.04370 0.06232 -0.00006 -0.00219 36 2PY -0.03190 0.02737 0.06669 -0.00008 0.00030 37 2PZ -0.00001 0.00003 0.00001 -0.04553 0.00000 38 3S -0.00055 -0.08692 -0.20709 0.00015 -0.00524 39 3PX -0.01084 0.02449 0.02716 -0.00004 0.00042 40 3PY -0.02698 0.04138 0.09812 -0.00006 0.00297 41 3PZ 0.00001 0.00003 0.00008 -0.03775 0.00000 42 4XX -0.00051 0.00646 0.00408 0.00001 0.00086 43 4YY 0.00319 -0.00138 0.00022 0.00000 -0.00032 44 4ZZ -0.00115 -0.00089 -0.00072 -0.00001 -0.00015 45 4XY -0.00329 -0.00194 -0.00284 0.00000 0.00036 46 4XZ 0.00000 0.00000 0.00000 -0.00473 0.00000 47 4YZ 0.00000 0.00000 -0.00001 -0.00755 0.00000 48 5 Cl 1S -0.00112 0.00122 0.00108 0.00000 0.00021 49 2S 0.00444 -0.00482 -0.00592 -0.00001 -0.00072 50 2PX 0.02761 0.02780 0.01562 0.00003 0.00019 51 2PY 0.03038 0.00888 -0.00900 0.00001 -0.00119 52 2PZ 0.00002 0.00000 0.00001 -0.00308 0.00000 53 3S -0.00114 0.01450 0.00372 0.00003 0.00101 54 3PX -0.08131 -0.07501 -0.04005 -0.00009 0.00048 55 3PY -0.07973 -0.02289 0.02568 -0.00003 0.00347 56 3PZ -0.00004 -0.00001 -0.00004 0.00725 0.00000 57 4S -0.00001 0.01159 0.04903 -0.00002 0.00092 58 4PX -0.03865 -0.04436 -0.05542 -0.00002 -0.00023 59 4PY -0.04365 -0.01464 0.01579 -0.00002 0.00222 60 4PZ -0.00002 0.00000 -0.00001 0.00788 0.00000 61 5XX 0.00552 -0.00032 -0.00502 0.00001 -0.00026 62 5YY -0.00301 0.00231 0.00466 0.00000 0.00027 63 5ZZ -0.00194 0.00007 -0.00096 0.00000 0.00019 64 5XY 0.00015 -0.00253 -0.00098 -0.00001 -0.00009 65 5XZ 0.00000 0.00000 0.00000 0.00208 0.00000 66 5YZ 0.00000 0.00000 0.00000 -0.00229 0.00000 67 6 H 1S -0.01338 -0.00739 -0.00244 0.03506 -0.00072 68 2S 0.00600 -0.00036 0.02280 0.02731 -0.00119 69 7 H 1S -0.01338 -0.00735 -0.00248 -0.03512 -0.00071 70 2S 0.00595 -0.00033 0.02265 -0.02744 -0.00118 26 27 28 29 30 26 4YY 0.00091 27 4ZZ 0.00037 0.00026 28 4XY -0.00081 -0.00008 0.00161 29 4XZ 0.00000 0.00000 0.00000 0.00209 30 4YZ 0.00000 0.00000 0.00000 -0.00059 0.00017 31 3 H 1S 0.00058 -0.00087 -0.00167 0.00000 0.00000 32 2S -0.00222 -0.00089 0.00458 -0.00001 0.00000 33 4 C 1S -0.00054 -0.00071 0.00006 0.00000 0.00000 34 2S 0.00115 0.00081 -0.00003 0.00000 0.00000 35 2PX 0.00008 -0.00004 -0.00142 0.00000 0.00000 36 2PY 0.00380 0.00182 -0.00087 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 -0.00106 0.00135 38 3S 0.00498 0.00193 -0.00624 0.00000 0.00000 39 3PX 0.00066 0.00035 -0.00109 0.00000 0.00000 40 3PY 0.00006 0.00033 0.00206 0.00000 0.00000 41 3PZ 0.00000 0.00000 0.00000 -0.00212 0.00108 42 4XX -0.00038 -0.00010 0.00018 0.00000 0.00000 43 4YY -0.00003 -0.00009 -0.00011 0.00000 0.00000 44 4ZZ 0.00028 0.00012 -0.00016 0.00000 0.00000 45 4XY 0.00006 0.00004 -0.00003 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 -0.00052 0.00013 47 4YZ 0.00000 0.00000 0.00000 -0.00056 0.00022 48 5 Cl 1S -0.00001 0.00007 0.00007 0.00000 0.00000 49 2S 0.00002 -0.00028 -0.00040 0.00000 0.00000 50 2PX -0.00187 -0.00110 0.00003 0.00000 0.00000 51 2PY -0.00128 -0.00171 -0.00060 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00003 0.00023 53 3S -0.00096 -0.00066 0.00018 0.00000 0.00000 54 3PX 0.00549 0.00360 0.00010 -0.00001 0.00000 55 3PY 0.00342 0.00458 0.00175 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 -0.00025 -0.00060 57 4S -0.00141 -0.00055 0.00248 0.00000 0.00000 58 4PX 0.00338 0.00200 -0.00157 0.00000 0.00000 59 4PY 0.00155 0.00234 0.00142 0.00000 0.00000 60 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00044 61 5XX -0.00026 -0.00015 -0.00010 0.00000 0.00000 62 5YY 0.00014 0.00011 0.00003 0.00000 0.00000 63 5ZZ 0.00008 0.00003 -0.00004 0.00000 0.00000 64 5XY -0.00007 -0.00009 0.00009 0.00000 0.00000 65 5XZ 0.00000 0.00000 0.00000 0.00007 -0.00005 66 5YZ 0.00000 0.00000 0.00000 -0.00015 0.00006 67 6 H 1S 0.00191 0.00086 -0.00067 0.00173 -0.00104 68 2S 0.00064 0.00022 0.00020 0.00141 -0.00084 69 7 H 1S 0.00191 0.00086 -0.00067 -0.00173 0.00104 70 2S 0.00064 0.00022 0.00019 -0.00142 0.00084 31 32 33 34 35 31 3 H 1S 0.21904 32 2S 0.17661 0.18569 33 4 C 1S 0.01821 0.02536 2.05256 34 2S -0.03860 -0.05258 -0.05901 0.31616 35 2PX 0.04734 0.08204 0.01442 -0.03269 0.32702 36 2PY 0.06351 0.12106 -0.00743 0.01474 0.04471 37 2PZ -0.00001 -0.00002 0.00000 0.00001 0.00004 38 3S -0.12568 -0.15647 -0.21259 0.34851 -0.03427 39 3PX 0.03058 0.03909 0.00034 -0.00302 0.15566 40 3PY 0.07004 0.10155 0.01008 -0.01478 0.03118 41 3PZ 0.00003 0.00006 0.00001 -0.00001 0.00004 42 4XX -0.00287 -0.00338 -0.01588 -0.00593 0.01077 43 4YY 0.00532 0.00386 -0.01751 -0.00193 -0.00213 44 4ZZ 0.00122 0.00330 -0.01948 0.00278 -0.00175 45 4XY 0.00135 -0.00290 0.00055 -0.00042 -0.01759 46 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 47 4YZ -0.00001 -0.00001 0.00000 0.00000 0.00000 48 5 Cl 1S -0.00080 -0.00068 -0.00013 -0.00161 0.00766 49 2S 0.00255 0.00045 -0.00003 0.00783 -0.03159 50 2PX -0.00544 0.00373 -0.02365 0.03821 0.13399 51 2PY -0.00254 0.00394 0.00978 -0.01839 -0.06581 52 2PZ 0.00000 -0.00006 0.00001 -0.00002 -0.00004 53 3S -0.01283 -0.00406 0.00523 -0.02315 0.05997 54 3PX 0.01623 -0.01125 0.05410 -0.09838 -0.33790 55 3PY 0.00796 -0.01814 -0.02194 0.04631 0.16274 56 3PZ 0.00000 0.00016 -0.00002 0.00004 0.00009 57 4S 0.02094 0.03362 0.03789 -0.06717 -0.04280 58 4PX -0.01104 -0.03378 -0.00193 0.00075 -0.12143 59 4PY 0.00433 -0.01236 0.00260 0.00007 0.04343 60 4PZ 0.00001 0.00010 0.00000 0.00000 0.00002 61 5XX -0.00516 -0.00719 -0.00974 0.01812 0.01949 62 5YY 0.00356 0.00519 0.00049 -0.00151 0.00352 63 5ZZ -0.00046 -0.00052 0.00311 -0.00624 -0.01104 64 5XY 0.00160 -0.00026 0.00738 -0.01400 -0.02483 65 5XZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 66 5YZ 0.00000 0.00000 0.00000 0.00000 0.00001 67 6 H 1S 0.01130 0.02446 -0.05670 0.11215 -0.00949 68 2S 0.02628 0.04072 -0.00563 0.02165 -0.00260 69 7 H 1S 0.01123 0.02435 -0.05670 0.11215 -0.00942 70 2S 0.02614 0.04052 -0.00564 0.02167 -0.00260 36 37 38 39 40 36 2PY 0.41109 37 2PZ -0.00004 0.44230 38 3S -0.05850 -0.00003 0.48034 39 3PX 0.01612 0.00001 -0.00529 0.08239 40 3PY 0.21217 -0.00003 -0.08866 0.01509 0.12716 41 3PZ 0.00002 0.21687 -0.00007 0.00002 0.00001 42 4XX -0.01728 -0.00001 -0.00435 0.00639 -0.00676 43 4YY 0.00009 -0.00002 -0.00180 -0.00192 0.00017 44 4ZZ 0.01940 0.00003 0.00240 -0.00108 0.00894 45 4XY -0.00508 0.00001 -0.00166 -0.00661 -0.00177 46 4XZ 0.00000 -0.00362 0.00000 0.00000 0.00000 47 4YZ -0.00002 0.02401 0.00000 0.00000 -0.00001 48 5 Cl 1S -0.00452 0.00000 -0.00371 -0.00190 -0.00056 49 2S 0.01766 0.00001 0.02200 0.00795 0.00076 50 2PX -0.06448 -0.00004 0.07712 0.05780 -0.04196 51 2PY 0.03492 0.00002 -0.02455 -0.06057 0.00738 52 2PZ 0.00002 0.01055 -0.00002 -0.00005 0.00003 53 3S -0.04055 -0.00002 -0.05712 -0.01019 -0.00380 54 3PX 0.15970 0.00010 -0.15852 -0.14284 0.09300 55 3PY -0.09172 -0.00005 0.05011 0.15237 -0.01877 56 3PZ -0.00006 -0.03316 0.00004 0.00013 -0.00008 57 4S 0.04160 0.00002 -0.12172 -0.04294 0.03924 58 4PX 0.02733 0.00002 0.00067 -0.04347 0.01218 59 4PY -0.05330 -0.00001 -0.00481 0.05938 -0.01003 60 4PZ -0.00001 -0.05006 0.00000 0.00006 -0.00003 61 5XX -0.02643 -0.00002 0.02754 0.00957 -0.01541 62 5YY 0.01392 0.00000 -0.00497 0.00296 0.00811 63 5ZZ 0.00591 0.00002 -0.00739 -0.00522 0.00286 64 5XY -0.00040 0.00001 -0.01692 -0.01336 0.00015 65 5XZ 0.00001 -0.01859 -0.00001 -0.00001 0.00001 66 5YZ 0.00000 0.01073 0.00001 0.00001 0.00000 67 6 H 1S 0.15268 -0.22372 0.10096 -0.00392 0.06932 68 2S 0.11635 -0.15961 -0.00157 -0.00572 0.05920 69 7 H 1S 0.15245 0.22386 0.10097 -0.00389 0.06919 70 2S 0.11614 0.15974 -0.00148 -0.00573 0.05907 41 42 43 44 45 41 3PZ 0.11084 42 4XX 0.00000 0.00217 43 4YY -0.00001 -0.00031 0.00058 44 4ZZ 0.00002 -0.00097 0.00021 0.00119 45 4XY 0.00000 -0.00015 -0.00004 -0.00009 0.00145 46 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.01134 0.00000 0.00000 0.00000 0.00000 48 5 Cl 1S 0.00000 0.00186 -0.00010 -0.00088 -0.00129 49 2S 0.00000 -0.00814 0.00034 0.00358 0.00574 50 2PX -0.00002 0.00704 0.00192 -0.00480 -0.01184 51 2PY 0.00002 -0.01210 0.00622 0.00317 -0.00270 52 2PZ -0.01863 -0.00001 0.00000 0.00001 0.00001 53 3S 0.00000 0.01394 -0.00184 -0.00691 -0.00993 54 3PX 0.00006 -0.01117 -0.00308 0.00936 0.02502 55 3PY -0.00004 0.02652 -0.01517 -0.00759 0.00899 56 3PZ 0.04328 0.00002 0.00001 -0.00002 -0.00001 57 4S 0.00002 0.00119 0.00069 -0.00029 -0.00094 58 4PX 0.00001 -0.00166 -0.00274 0.00232 0.01046 59 4PY -0.00002 0.01311 -0.00770 -0.00408 0.00734 60 4PZ 0.00813 0.00001 0.00001 -0.00001 -0.00001 61 5XX -0.00001 0.00147 -0.00003 -0.00127 -0.00126 62 5YY 0.00000 -0.00023 -0.00019 0.00061 0.00009 63 5ZZ 0.00001 -0.00071 0.00011 0.00041 0.00067 64 5XY 0.00001 -0.00116 0.00053 0.00018 0.00124 65 5XZ -0.01024 0.00000 0.00000 0.00000 0.00000 66 5YZ 0.00578 0.00000 0.00000 0.00000 0.00000 67 6 H 1S -0.10818 -0.00919 0.00032 0.00848 -0.00161 68 2S -0.07302 -0.00689 0.00115 0.00579 -0.00150 69 7 H 1S 0.10826 -0.00919 0.00030 0.00850 -0.00161 70 2S 0.07311 -0.00689 0.00113 0.00581 -0.00149 46 47 48 49 50 46 4XZ 0.00073 47 4YZ -0.00041 0.00163 48 5 Cl 1S 0.00000 0.00000 2.16075 49 2S 0.00000 0.00000 -0.61793 2.38902 50 2PX -0.00001 0.00001 -0.00458 0.02182 2.08322 51 2PY 0.00001 0.00000 0.00209 -0.01038 0.02199 52 2PZ -0.01017 0.00655 0.00000 -0.00001 0.00002 53 3S -0.00001 0.00000 0.04911 -0.45027 -0.04542 54 3PX 0.00001 -0.00001 0.01177 -0.05620 -0.24556 55 3PY -0.00001 0.00000 -0.00531 0.02623 -0.05747 56 3PZ 0.02496 -0.01658 0.00000 0.00002 -0.00004 57 4S 0.00000 0.00000 0.06852 -0.28906 -0.07151 58 4PX 0.00001 0.00000 0.00467 -0.02326 -0.13069 59 4PY -0.00001 0.00000 -0.00237 0.01207 -0.05505 60 4PZ 0.01397 -0.01086 0.00000 0.00001 -0.00004 61 5XX 0.00000 0.00000 0.02409 -0.03179 0.01907 62 5YY 0.00000 0.00000 0.02290 -0.02654 -0.00312 63 5ZZ 0.00000 0.00000 0.02244 -0.02453 -0.00618 64 5XY 0.00000 0.00000 -0.00080 0.00356 -0.01029 65 5XZ -0.00031 -0.00074 0.00000 0.00000 -0.00001 66 5YZ 0.00012 0.00051 0.00000 0.00000 0.00000 67 6 H 1S 0.00254 -0.01305 -0.00247 0.01022 -0.01108 68 2S 0.00354 -0.01043 -0.00208 0.00727 -0.01477 69 7 H 1S -0.00254 0.01304 -0.00247 0.01022 -0.01107 70 2S -0.00354 0.01043 -0.00208 0.00727 -0.01476 51 52 53 54 55 51 2PY 2.11689 52 2PZ -0.00001 2.12885 53 3S 0.01984 0.00002 1.22369 54 3PX -0.05807 -0.00004 0.11346 0.77472 55 3PY -0.33326 0.00002 -0.04956 0.14978 0.99763 56 3PZ 0.00002 -0.36448 -0.00004 0.00011 -0.00005 57 4S 0.04498 0.00004 0.52458 0.17707 -0.11168 58 4PX -0.05976 -0.00005 0.05654 0.29215 0.15346 59 4PY -0.21309 0.00002 -0.02484 0.14150 0.50461 60 4PZ 0.00002 -0.24693 -0.00002 0.00010 -0.00005 61 5XX -0.00325 0.00000 -0.00484 -0.05349 0.00874 62 5YY -0.00448 0.00000 -0.01679 0.00825 0.01226 63 5ZZ 0.00280 0.00000 -0.02078 0.01626 -0.00799 64 5XY 0.01061 0.00000 -0.00797 0.02868 -0.02925 65 5XZ 0.00000 0.00666 -0.00001 0.00002 -0.00001 66 5YZ 0.00000 -0.00243 0.00000 -0.00001 0.00001 67 6 H 1S 0.01801 -0.02228 -0.02678 0.02982 -0.04897 68 2S 0.03188 -0.04818 -0.01369 0.03378 -0.07735 69 7 H 1S 0.01799 0.02230 -0.02678 0.02979 -0.04892 70 2S 0.03185 0.04821 -0.01369 0.03376 -0.07728 56 57 58 59 60 56 3PZ 1.07770 57 4S -0.00010 0.27653 58 4PX 0.00012 0.05117 0.12911 59 4PY -0.00006 -0.04223 0.10017 0.26425 60 4PZ 0.59316 -0.00004 0.00008 -0.00004 0.32984 61 5XX 0.00001 -0.01415 -0.01589 -0.00018 0.00000 62 5YY 0.00000 -0.00405 0.00269 0.00629 0.00000 63 5ZZ 0.00001 -0.00252 0.00423 -0.00214 0.00000 64 5XY -0.00001 0.00649 0.00667 -0.01073 0.00000 65 5XZ -0.01867 0.00000 0.00001 0.00000 -0.00890 66 5YZ 0.00691 0.00000 0.00000 0.00000 0.00301 67 6 H 1S 0.06057 -0.00608 0.01014 -0.03424 0.04942 68 2S 0.12074 0.01395 -0.00005 -0.04187 0.07790 69 7 H 1S -0.06062 -0.00610 0.01013 -0.03420 -0.04945 70 2S -0.12081 0.01392 -0.00005 -0.04181 -0.07794 61 62 63 64 65 61 5XX 0.00570 62 5YY -0.00038 0.00153 63 5ZZ -0.00097 0.00100 0.00157 64 5XY -0.00263 -0.00023 0.00135 0.00306 65 5XZ 0.00000 0.00000 0.00000 0.00000 0.00116 66 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00060 67 6 H 1S -0.00395 0.00402 0.00054 -0.00334 0.00860 68 2S -0.00679 0.00297 0.00166 0.00112 0.00469 69 7 H 1S -0.00395 0.00401 0.00056 -0.00333 -0.00860 70 2S -0.00679 0.00296 0.00167 0.00113 -0.00469 66 67 68 69 70 66 5YZ 0.00032 67 6 H 1S -0.00518 0.21052 68 2S -0.00315 0.13704 0.10737 69 7 H 1S 0.00519 -0.02092 -0.03465 0.21051 70 2S 0.00315 -0.03467 -0.03110 0.13704 0.10735 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05426 2 2S -0.01659 0.36605 3 2PX 0.00000 0.00000 0.42738 4 2PY 0.00000 0.00000 0.00000 0.43461 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.26072 6 3S -0.02698 0.22071 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04051 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06610 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08437 10 4XX -0.00128 -0.00170 0.00000 0.00000 0.00000 11 4YY -0.00147 -0.00144 0.00000 0.00000 0.00000 12 4ZZ -0.00082 -0.01372 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 -0.00028 -0.00206 -0.00020 0.00000 17 2S -0.00021 0.00507 0.03148 0.00304 0.00000 18 2PX -0.00191 0.04347 0.08765 0.01433 0.00000 19 2PY -0.00016 0.00445 0.01470 0.00268 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.03310 21 3S 0.00081 -0.02605 -0.00855 -0.00034 0.00000 22 3PX -0.00688 0.05494 0.03722 0.00979 0.00000 23 3PY -0.00053 0.00580 0.00977 -0.00002 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.06361 25 4XX -0.00084 0.00747 0.00782 0.00292 0.00000 26 4YY 0.00001 -0.00019 0.00032 0.00012 0.00000 27 4ZZ 0.00001 -0.00040 -0.00023 -0.00007 0.00000 28 4XY -0.00019 0.00112 0.00207 0.00150 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00568 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00048 31 3 H 1S -0.00190 0.03182 0.00599 0.08679 0.00000 32 2S -0.00090 0.00898 0.00226 0.05324 0.00000 33 4 C 1S 0.00000 -0.00020 -0.00067 -0.00060 0.00000 34 2S -0.00019 0.00571 0.01349 0.01183 0.00000 35 2PX -0.00073 0.01554 0.01695 0.02569 0.00000 36 2PY -0.00067 0.01463 0.02855 0.01189 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00314 38 3S 0.00019 0.00120 0.01422 0.02124 0.00000 39 3PX -0.00091 0.01098 0.00256 0.01583 0.00000 40 3PY -0.00052 0.00891 0.01706 -0.00045 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00093 42 4XX -0.00003 0.00081 -0.00047 0.00147 0.00000 43 4YY -0.00002 0.00038 0.00066 -0.00053 0.00000 44 4ZZ 0.00000 -0.00028 -0.00041 -0.00031 0.00000 45 4XY -0.00010 0.00189 0.00148 0.00072 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00052 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 48 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00000 -0.00003 -0.00013 0.00000 0.00000 54 3PX 0.00000 -0.00030 -0.00086 -0.00002 0.00000 55 3PY 0.00000 -0.00002 -0.00004 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 57 4S 0.00001 -0.00013 -0.00024 -0.00003 0.00000 58 4PX 0.00022 -0.00388 -0.00524 -0.00031 0.00000 59 4PY 0.00002 -0.00032 -0.00039 0.00028 0.00000 60 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00022 61 5XX 0.00000 0.00000 0.00003 0.00000 0.00000 62 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 5XY 0.00000 0.00000 0.00001 0.00000 0.00000 65 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 H 1S 0.00000 -0.00016 -0.00018 -0.00030 0.00007 68 2S 0.00015 -0.00273 -0.00147 -0.00391 0.00028 69 7 H 1S 0.00000 -0.00016 -0.00018 -0.00030 0.00007 70 2S 0.00015 -0.00273 -0.00147 -0.00390 0.00028 6 7 8 9 10 6 3S 0.27542 7 3PX 0.00000 0.03426 8 3PY 0.00000 0.00000 0.04556 9 3PZ 0.00000 0.00000 0.00000 0.08560 10 4XX -0.00682 0.00000 0.00000 0.00000 0.00295 11 4YY 0.00554 0.00000 0.00000 0.00000 -0.00080 12 4ZZ -0.00680 0.00000 0.00000 0.00000 -0.00009 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00128 0.00014 0.00010 0.00000 -0.00068 17 2S -0.02053 -0.00430 -0.00168 0.00000 0.00761 18 2PX 0.01646 0.00062 0.00307 0.00000 -0.00035 19 2PY 0.00009 0.00696 0.01348 0.00000 0.00465 20 2PZ 0.00000 0.00000 0.00000 0.03331 0.00000 21 3S -0.08016 -0.02317 -0.00354 0.00000 0.00829 22 3PX 0.02568 0.00001 0.00440 0.00000 -0.00140 23 3PY -0.00158 0.01118 0.02860 0.00000 0.00416 24 3PZ 0.00000 0.00000 0.00000 0.07154 0.00000 25 4XX 0.00470 0.00014 0.00075 0.00000 -0.00006 26 4YY 0.00050 0.00152 -0.00026 0.00000 0.00003 27 4ZZ -0.00014 0.00057 -0.00001 0.00000 -0.00001 28 4XY 0.00020 0.00006 0.00086 0.00000 0.00024 29 4XZ 0.00000 0.00000 0.00000 0.00220 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00019 0.00000 31 3 H 1S 0.05582 0.00642 0.02940 0.00000 -0.00195 32 2S 0.04501 0.00613 0.01761 0.00000 -0.00556 33 4 C 1S 0.00040 0.00060 -0.00007 0.00000 -0.00004 34 2S 0.00069 -0.00257 0.00290 0.00000 0.00079 35 2PX 0.01521 0.00106 0.00544 0.00000 -0.00042 36 2PY 0.01004 0.00950 -0.00011 0.00000 0.00145 37 2PZ 0.00000 0.00000 0.00000 0.00043 0.00000 38 3S -0.03047 -0.01747 -0.00101 0.00000 0.00440 39 3PX 0.00567 -0.00130 0.00346 0.00000 -0.00026 40 3PY -0.00203 0.00219 -0.00085 0.00000 0.00284 41 3PZ 0.00000 0.00000 0.00000 -0.00495 0.00000 42 4XX 0.00107 0.00026 0.00111 0.00000 0.00005 43 4YY 0.00031 0.00061 -0.00058 0.00000 -0.00006 44 4ZZ -0.00079 -0.00077 -0.00035 0.00000 -0.00001 45 4XY 0.00112 0.00006 0.00000 0.00000 -0.00006 46 4XZ 0.00000 0.00000 0.00000 0.00040 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00027 0.00000 48 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00005 0.00013 0.00000 0.00000 0.00000 50 2PX 0.00017 0.00006 0.00001 0.00000 0.00000 51 2PY 0.00001 -0.00001 -0.00002 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 53 3S -0.00075 -0.00079 0.00005 0.00000 0.00000 54 3PX -0.00842 0.00052 -0.00034 0.00000 0.00011 55 3PY -0.00073 0.00024 0.00121 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 -0.00042 0.00000 57 4S 0.00099 0.00196 0.00012 0.00000 -0.00027 58 4PX -0.01951 0.00328 -0.00048 0.00000 0.00014 59 4PY -0.00229 0.00017 0.00373 0.00000 0.00000 60 4PZ 0.00000 0.00000 0.00000 -0.00114 0.00000 61 5XX -0.00024 0.00009 -0.00001 0.00000 0.00000 62 5YY 0.00003 -0.00008 0.00000 0.00000 0.00000 63 5ZZ 0.00003 -0.00001 0.00000 0.00000 0.00000 64 5XY 0.00002 0.00003 0.00001 0.00000 0.00000 65 5XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 66 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 H 1S -0.00166 -0.00164 -0.00121 -0.00045 0.00000 68 2S -0.00508 -0.00138 -0.00330 -0.00072 -0.00023 69 7 H 1S -0.00166 -0.00164 -0.00121 -0.00046 0.00000 70 2S -0.00508 -0.00138 -0.00330 -0.00073 -0.00023 11 12 13 14 15 11 4YY 0.00312 12 4ZZ 0.00021 0.00136 13 4XY 0.00000 0.00000 0.00433 14 4XZ 0.00000 0.00000 0.00000 0.00175 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00031 16 2 O 1S 0.00003 0.00000 -0.00020 0.00000 0.00000 17 2S -0.00098 -0.00054 0.00184 0.00000 0.00000 18 2PX -0.00117 -0.00114 0.00448 0.00000 0.00000 19 2PY 0.00084 -0.00008 0.00414 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00505 0.00043 21 3S -0.00119 -0.00097 0.00105 0.00000 0.00000 22 3PX -0.00115 -0.00295 0.00103 0.00000 0.00000 23 3PY -0.00107 -0.00015 0.00611 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00448 0.00036 25 4XX -0.00021 -0.00023 0.00027 0.00000 0.00000 26 4YY -0.00002 0.00001 0.00006 0.00000 0.00000 27 4ZZ 0.00000 0.00003 -0.00003 0.00000 0.00000 28 4XY 0.00006 -0.00004 0.00022 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00062 0.00008 30 4YZ 0.00000 0.00000 0.00000 0.00008 -0.00001 31 3 H 1S 0.00753 -0.00053 0.00211 0.00000 0.00000 32 2S 0.00834 -0.00020 0.00073 0.00000 0.00000 33 4 C 1S 0.00000 0.00000 -0.00014 0.00000 0.00000 34 2S -0.00004 -0.00010 0.00248 0.00000 0.00000 35 2PX -0.00007 -0.00014 0.00249 0.00000 0.00000 36 2PY -0.00101 -0.00021 0.00161 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00090 0.00056 38 3S -0.00309 -0.00001 0.00265 0.00000 0.00000 39 3PX -0.00025 -0.00008 0.00019 0.00000 0.00000 40 3PY -0.00223 -0.00009 0.00004 0.00000 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00071 0.00030 42 4XX -0.00016 -0.00002 -0.00013 0.00000 0.00000 43 4YY 0.00003 0.00000 -0.00001 0.00000 0.00000 44 4ZZ 0.00002 0.00001 0.00000 0.00000 0.00000 45 4XY 0.00002 -0.00003 0.00012 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00003 47 4YZ 0.00000 0.00000 0.00000 -0.00012 -0.00002 48 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PX -0.00001 0.00000 -0.00001 0.00000 0.00000 55 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 4S 0.00010 0.00001 -0.00002 0.00000 0.00000 58 4PX -0.00005 -0.00002 -0.00009 0.00000 0.00000 59 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 61 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 H 1S 0.00004 0.00000 0.00002 0.00003 0.00003 68 2S 0.00049 0.00006 -0.00012 0.00010 0.00009 69 7 H 1S 0.00004 0.00000 0.00002 0.00003 0.00003 70 2S 0.00049 0.00006 -0.00011 0.00010 0.00009 16 17 18 19 20 16 2 O 1S 2.07891 17 2S -0.04289 0.51374 18 2PX 0.00000 0.00000 0.63600 19 2PY 0.00000 0.00000 0.00000 0.81540 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.53742 21 3S -0.04029 0.44019 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.16481 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.27108 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.16769 25 4XX -0.00035 -0.00532 0.00000 0.00000 0.00000 26 4YY -0.00038 -0.00561 0.00000 0.00000 0.00000 27 4ZZ -0.00047 -0.00255 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 H 1S 0.00000 -0.00006 -0.00004 -0.00039 0.00000 32 2S 0.00003 -0.00110 -0.00030 -0.00992 0.00000 33 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00000 -0.00001 -0.00010 -0.00003 0.00000 35 2PX 0.00000 -0.00006 -0.00025 -0.00009 0.00000 36 2PY 0.00000 0.00000 -0.00008 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 38 3S 0.00000 0.00016 -0.00395 -0.00249 0.00000 39 3PX -0.00002 0.00004 -0.00296 -0.00066 0.00000 40 3PY -0.00001 0.00014 -0.00196 0.00116 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 42 4XX 0.00000 0.00000 0.00004 0.00001 0.00000 43 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 4S 0.00000 0.00000 0.00001 0.00000 0.00000 58 4PX 0.00000 0.00001 0.00018 -0.00001 0.00000 59 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00006 -0.00004 0.00021 -0.00020 69 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00006 -0.00004 0.00021 -0.00021 21 22 23 24 25 21 3S 0.76534 22 3PX 0.00000 0.17674 23 3PY 0.00000 0.00000 0.36375 24 3PZ 0.00000 0.00000 0.00000 0.20822 25 4XX -0.01863 0.00000 0.00000 0.00000 0.00336 26 4YY -0.00972 0.00000 0.00000 0.00000 0.00000 27 4ZZ -0.00353 0.00000 0.00000 0.00000 -0.00002 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 H 1S -0.00018 0.00043 -0.00827 0.00000 -0.00003 32 2S 0.00589 0.00360 -0.03792 0.00000 -0.00041 33 4 C 1S 0.00001 0.00010 0.00005 0.00000 0.00000 34 2S -0.00038 -0.00271 -0.00123 0.00000 -0.00001 35 2PX -0.00123 -0.00446 -0.00216 0.00000 0.00005 36 2PY 0.00036 -0.00095 0.00049 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 -0.00079 0.00000 38 3S -0.00006 -0.01751 -0.01212 0.00000 -0.00041 39 3PX 0.00276 -0.00802 -0.00348 0.00000 -0.00008 40 3PY 0.00200 -0.00530 0.00747 0.00000 -0.00020 41 3PZ 0.00000 0.00000 0.00000 -0.00428 0.00000 42 4XX -0.00002 0.00072 0.00016 0.00000 0.00002 43 4YY 0.00004 -0.00007 0.00000 0.00000 0.00000 44 4ZZ -0.00001 -0.00003 -0.00001 0.00000 0.00000 45 4XY -0.00005 -0.00008 0.00002 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00011 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 48 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00000 0.00001 0.00000 0.00000 0.00000 54 3PX 0.00003 0.00011 0.00000 0.00000 0.00000 55 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 4S 0.00000 0.00017 -0.00002 0.00000 0.00000 58 4PX 0.00080 0.00219 -0.00009 0.00000 0.00000 59 4PY -0.00003 -0.00002 0.00008 0.00000 0.00000 60 4PZ 0.00000 0.00000 0.00000 0.00004 0.00000 61 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 H 1S -0.00007 -0.00011 -0.00002 -0.00021 0.00000 68 2S 0.00040 -0.00004 0.00145 -0.00118 -0.00004 69 7 H 1S -0.00007 -0.00011 -0.00002 -0.00021 0.00000 70 2S 0.00040 -0.00004 0.00144 -0.00119 -0.00004 26 27 28 29 30 26 4YY 0.00091 27 4ZZ 0.00012 0.00026 28 4XY 0.00000 0.00000 0.00161 29 4XZ 0.00000 0.00000 0.00000 0.00209 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 31 3 H 1S 0.00001 0.00000 0.00003 0.00000 0.00000 32 2S -0.00026 -0.00008 -0.00027 0.00000 0.00000 33 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 36 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S 0.00020 0.00007 -0.00013 0.00000 0.00000 39 3PX -0.00008 -0.00004 0.00005 0.00000 0.00000 40 3PY 0.00000 -0.00001 0.00005 0.00000 0.00000 41 3PZ 0.00000 0.00000 0.00000 -0.00008 0.00001 42 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 43 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 4S 0.00000 0.00000 0.00000 0.00000 0.00000 58 4PX -0.00001 -0.00001 0.00000 0.00000 0.00000 59 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00002 0.00000 0.00000 -0.00002 0.00001 69 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00002 0.00000 0.00000 -0.00002 0.00001 31 32 33 34 35 31 3 H 1S 0.21904 32 2S 0.11626 0.18569 33 4 C 1S 0.00000 0.00027 2.05256 34 2S -0.00018 -0.00462 -0.01293 0.31616 35 2PX -0.00018 -0.00290 0.00000 0.00000 0.32702 36 2PY -0.00061 -0.01070 0.00000 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S -0.00728 -0.03535 -0.03917 0.28308 0.00000 39 3PX -0.00184 -0.00560 0.00000 0.00000 0.08869 40 3PY -0.01055 -0.03632 0.00000 0.00000 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4XX -0.00001 -0.00021 -0.00126 -0.00421 0.00000 43 4YY 0.00004 0.00039 -0.00138 -0.00137 0.00000 44 4ZZ 0.00000 0.00018 -0.00154 0.00198 0.00000 45 4XY 0.00001 -0.00009 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 0.00003 -0.00026 50 2PX 0.00000 -0.00001 0.00000 -0.00013 -0.00101 51 2PY 0.00000 0.00000 0.00000 -0.00003 -0.00027 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S -0.00001 -0.00015 0.00002 -0.00172 0.00628 54 3PX -0.00003 0.00052 -0.00057 0.01222 0.05049 55 3PY -0.00001 0.00045 -0.00011 0.00279 0.01497 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 4S 0.00050 0.00416 0.00125 -0.01408 -0.00655 58 4PX 0.00076 0.00778 0.00014 -0.00028 0.01859 59 4PY -0.00016 0.00150 0.00009 0.00001 0.00602 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5XX 0.00000 -0.00026 -0.00003 0.00181 0.00265 62 5YY 0.00000 0.00011 0.00000 -0.00006 0.00024 63 5ZZ 0.00000 -0.00001 0.00000 -0.00012 -0.00037 64 5XY 0.00000 0.00000 -0.00002 0.00095 0.00267 65 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 H 1S 0.00000 0.00027 -0.00183 0.03048 0.00024 68 2S 0.00029 0.00326 -0.00052 0.01028 0.00005 69 7 H 1S 0.00000 0.00027 -0.00183 0.03048 0.00024 70 2S 0.00029 0.00325 -0.00052 0.01029 0.00005 36 37 38 39 40 36 2PY 0.41109 37 2PZ 0.00000 0.44230 38 3S 0.00000 0.00000 0.48034 39 3PX 0.00000 0.00000 0.00000 0.08239 40 3PY 0.12089 0.00000 0.00000 0.00000 0.12716 41 3PZ 0.00000 0.12356 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 -0.00274 0.00000 0.00000 43 4YY 0.00000 0.00000 -0.00113 0.00000 0.00000 44 4ZZ 0.00000 0.00000 0.00151 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 Cl 1S 0.00000 0.00000 -0.00002 -0.00003 0.00000 49 2S -0.00007 0.00000 0.00099 0.00085 -0.00004 50 2PX -0.00027 0.00000 -0.00131 -0.00156 -0.00083 51 2PY -0.00004 0.00000 -0.00020 -0.00119 0.00003 52 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 53 3S 0.00206 0.00000 -0.01260 -0.00399 0.00072 54 3PX 0.01469 0.00000 0.03279 0.03106 0.01725 55 3PY 0.00044 0.00000 0.00504 0.02827 -0.00140 56 3PZ 0.00000 -0.00132 0.00000 0.00000 0.00000 57 4S -0.00309 0.00000 -0.04943 -0.02010 -0.00892 58 4PX 0.00379 0.00000 -0.00034 0.00791 0.00347 59 4PY -0.00346 0.00000 -0.00119 0.01692 -0.00267 60 4PZ 0.00000 -0.00662 0.00000 0.00000 0.00000 61 5XX 0.00239 0.00000 0.00567 0.00289 0.00316 62 5YY -0.00013 0.00000 -0.00074 0.00090 -0.00072 63 5ZZ -0.00010 0.00000 -0.00096 -0.00139 -0.00037 64 5XY -0.00001 0.00000 0.00108 0.00107 -0.00001 65 5XZ 0.00000 0.00081 0.00000 0.00000 0.00000 66 5YZ 0.00000 0.00023 0.00000 0.00000 0.00000 67 6 H 1S 0.03255 0.06671 0.03794 0.00014 0.02070 68 2S 0.01793 0.03442 -0.00110 0.00023 0.02003 69 7 H 1S 0.03245 0.06680 0.03795 0.00014 0.02064 70 2S 0.01788 0.03447 -0.00104 0.00023 0.01996 41 42 43 44 45 41 3PZ 0.11084 42 4XX 0.00000 0.00217 43 4YY 0.00000 -0.00010 0.00058 44 4ZZ 0.00000 -0.00032 0.00007 0.00119 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00145 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00004 0.00000 0.00000 -0.00003 50 2PX 0.00000 -0.00004 0.00000 0.00000 -0.00007 51 2PY 0.00000 -0.00004 0.00000 0.00000 0.00001 52 2PZ -0.00025 0.00000 0.00000 0.00000 0.00000 53 3S 0.00000 0.00159 -0.00009 -0.00021 0.00069 54 3PX 0.00000 0.00186 0.00030 -0.00054 0.00297 55 3PY 0.00000 0.00296 -0.00026 -0.00021 -0.00014 56 3PZ 0.00712 0.00000 0.00000 0.00000 0.00000 57 4S 0.00000 0.00024 0.00011 -0.00004 0.00005 58 4PX 0.00000 0.00050 0.00086 -0.00066 0.00057 59 4PY 0.00000 0.00257 -0.00079 -0.00057 0.00030 60 4PZ 0.00329 0.00000 0.00000 0.00000 0.00000 61 5XX 0.00000 0.00023 0.00000 -0.00004 0.00018 62 5YY 0.00000 -0.00002 0.00000 0.00001 0.00000 63 5ZZ 0.00000 -0.00002 0.00000 0.00000 -0.00001 64 5XY 0.00000 0.00017 -0.00001 0.00000 0.00006 65 5XZ 0.00107 0.00000 0.00000 0.00000 0.00000 66 5YZ 0.00029 0.00000 0.00000 0.00000 0.00000 67 6 H 1S 0.04519 -0.00109 0.00007 0.00287 0.00004 68 2S 0.03456 -0.00242 0.00044 0.00233 0.00001 69 7 H 1S 0.04526 -0.00109 0.00007 0.00288 0.00004 70 2S 0.03462 -0.00242 0.00043 0.00234 0.00001 46 47 48 49 50 46 4XZ 0.00073 47 4YZ 0.00000 0.00163 48 5 Cl 1S 0.00000 0.00000 2.16075 49 2S 0.00000 0.00000 -0.16511 2.38902 50 2PX 0.00000 0.00000 0.00000 0.00000 2.08322 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 53 3S 0.00000 0.00000 0.00055 -0.15121 0.00000 54 3PX 0.00000 0.00000 0.00000 0.00000 -0.07991 55 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 3PZ 0.00137 0.00044 0.00000 0.00000 0.00000 57 4S 0.00000 0.00000 0.00233 -0.07390 0.00000 58 4PX 0.00000 0.00000 0.00000 0.00000 -0.00933 59 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PZ 0.00124 0.00047 0.00000 0.00000 0.00000 61 5XX 0.00000 0.00000 0.00006 -0.00487 0.00000 62 5YY 0.00000 0.00000 0.00006 -0.00407 0.00000 63 5ZZ 0.00000 0.00000 0.00006 -0.00376 0.00000 64 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5XZ 0.00002 -0.00003 0.00000 0.00000 0.00000 66 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 H 1S 0.00008 0.00359 0.00000 0.00000 0.00000 68 2S 0.00003 0.00069 0.00000 0.00009 0.00007 69 7 H 1S 0.00008 0.00358 0.00000 0.00000 0.00000 70 2S 0.00003 0.00069 0.00000 0.00009 0.00007 51 52 53 54 55 51 2PY 2.11689 52 2PZ 0.00000 2.12885 53 3S 0.00000 0.00000 1.22369 54 3PX 0.00000 0.00000 0.00000 0.77472 55 3PY -0.10845 0.00000 0.00000 0.00000 0.99763 56 3PZ 0.00000 -0.11862 0.00000 0.00000 0.00000 57 4S 0.00000 0.00000 0.43324 0.00000 0.00000 58 4PX 0.00000 0.00000 0.00000 0.18239 0.00000 59 4PY -0.01521 0.00000 0.00000 0.00000 0.31504 60 4PZ 0.00000 -0.01763 0.00000 0.00000 0.00000 61 5XX 0.00000 0.00000 -0.00351 0.00000 0.00000 62 5YY 0.00000 0.00000 -0.01219 0.00000 0.00000 63 5ZZ 0.00000 0.00000 -0.01509 0.00000 0.00000 64 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 H 1S 0.00000 0.00000 -0.00013 -0.00026 -0.00036 68 2S 0.00013 0.00012 -0.00114 -0.00258 -0.00495 69 7 H 1S 0.00000 0.00000 -0.00013 -0.00026 -0.00036 70 2S 0.00013 0.00012 -0.00114 -0.00258 -0.00494 56 57 58 59 60 56 3PZ 1.07770 57 4S 0.00000 0.27653 58 4PX 0.00000 0.00000 0.12911 59 4PY 0.00000 0.00000 0.00000 0.26425 60 4PZ 0.37033 0.00000 0.00000 0.00000 0.32984 61 5XX 0.00000 -0.00861 0.00000 0.00000 0.00000 62 5YY 0.00000 -0.00247 0.00000 0.00000 0.00000 63 5ZZ 0.00000 -0.00153 0.00000 0.00000 0.00000 64 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 H 1S -0.00028 -0.00034 -0.00114 -0.00322 -0.00290 68 2S -0.00482 0.00299 0.00002 -0.00967 -0.01122 69 7 H 1S -0.00028 -0.00034 -0.00114 -0.00322 -0.00291 70 2S -0.00483 0.00299 0.00001 -0.00965 -0.01125 61 62 63 64 65 61 5XX 0.00570 62 5YY -0.00013 0.00153 63 5ZZ -0.00032 0.00033 0.00157 64 5XY 0.00000 0.00000 0.00000 0.00306 65 5XZ 0.00000 0.00000 0.00000 0.00000 0.00116 66 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 H 1S -0.00001 0.00001 0.00000 0.00001 0.00002 68 2S -0.00046 0.00018 0.00008 -0.00004 0.00011 69 7 H 1S -0.00001 0.00001 0.00000 0.00001 0.00002 70 2S -0.00046 0.00018 0.00008 -0.00004 0.00011 66 67 68 69 70 66 5YZ 0.00032 67 6 H 1S 0.00001 0.21052 68 2S 0.00006 0.09021 0.10737 69 7 H 1S 0.00001 -0.00039 -0.00521 0.21051 70 2S 0.00006 -0.00522 -0.01256 0.09022 0.10735 Gross orbital populations: 1 1 1 C 1S 1.99198 2 2S 0.73867 3 2PX 0.73956 4 2PY 0.75278 5 2PZ 0.45324 6 3S 0.46548 7 3PX 0.07277 8 3PY 0.20962 9 3PZ 0.26945 10 4XX 0.01543 11 4YY 0.01050 12 4ZZ -0.02718 13 4XY 0.03513 14 4XZ 0.01368 15 4YZ 0.00228 16 2 O 1S 1.99266 17 2S 0.91761 18 2PX 0.95683 19 2PY 1.12624 20 2PZ 0.77565 21 3S 1.01013 22 3PX 0.43013 23 3PY 0.64292 24 3PZ 0.50822 25 4XX 0.00061 26 4YY -0.01269 27 4ZZ -0.00653 28 4XY 0.00746 29 4XZ 0.01057 30 4YZ 0.00094 31 3 H 1S 0.52934 32 2S 0.32306 33 4 C 1S 1.99206 34 2S 0.69136 35 2PX 0.57951 36 2PY 0.71316 37 2PZ 0.76558 38 3S 0.68740 39 3PX 0.24939 40 3PY 0.32040 41 3PZ 0.39726 42 4XX 0.00114 43 4YY -0.00103 44 4ZZ 0.00828 45 4XY 0.01116 46 4XZ 0.00461 47 4YZ 0.01144 48 5 Cl 1S 1.99865 49 2S 1.98790 50 2PX 1.98912 51 2PY 1.99171 52 2PZ 1.99260 53 3S 1.46391 54 3PX 1.02533 55 3PY 1.24705 56 3PZ 1.32639 57 4S 0.53763 58 4PX 0.32014 59 4PY 0.55814 60 4PZ 0.65129 61 5XX 0.00590 62 5YY -0.01701 63 5ZZ -0.02190 64 5XY 0.00902 65 5XZ 0.00327 66 5YZ 0.00099 67 6 H 1S 0.51865 68 2S 0.25215 69 7 H 1S 0.51864 70 2S 0.25213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.675536 0.537184 0.357165 0.253933 -0.034065 -0.023168 2 O 0.537184 7.932215 -0.049231 -0.063256 0.003453 0.000202 3 H 0.357165 -0.049231 0.637247 -0.115551 0.015140 0.003819 4 C 0.253933 -0.063256 -0.115551 5.464836 0.182414 0.354650 5 Cl -0.034065 0.003453 0.015140 0.182414 16.982487 -0.039634 6 H -0.023168 0.000202 0.003819 0.354650 -0.039634 0.498316 7 H -0.023178 0.000181 0.003810 0.354703 -0.039657 -0.023381 7 1 C -0.023178 2 O 0.000181 3 H 0.003810 4 C 0.354703 5 Cl -0.039657 6 H -0.023381 7 H 0.498299 Mulliken atomic charges: 1 1 C 0.256594 2 O -0.360748 3 H 0.147602 4 C -0.431730 5 Cl -0.070138 6 H 0.229196 7 H 0.229223 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.404195 2 O -0.360748 3 H 0.000000 4 C 0.026690 5 Cl -0.070138 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.711331 2 O -0.612286 3 H -0.042417 4 C 0.224003 5 Cl -0.290024 6 H 0.004695 7 H 0.004698 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.668914 2 O -0.612286 3 H 0.000000 4 C 0.233396 5 Cl -0.290024 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 448.6451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5424 Y= 0.5056 Z= 0.0022 Tot= 0.7415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1067 YY= -28.0569 ZZ= -29.0440 XY= 0.5255 XZ= -0.0024 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0375 YY= 4.0123 ZZ= 3.0252 XY= 0.5255 XZ= -0.0024 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.4836 YYY= 0.4637 ZZZ= 0.0010 XYY= -1.7916 XXY= -2.3323 XXZ= 0.0036 XZZ= -2.7136 YZZ= 1.5378 YYZ= 0.0013 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -478.7860 YYYY= -67.2840 ZZZZ= -34.2237 XXXY= -6.3078 XXXZ= -0.0134 YYYX= 0.4352 YYYZ= -0.0040 ZZZX= 0.0029 ZZZY= 0.0038 XXYY= -84.3639 XXZZ= -78.5617 YYZZ= -15.7574 XXYZ= 0.0029 YYXZ= -0.0012 ZZXY= -0.1259 N-N= 1.417236418889D+02 E-N=-1.734981991250D+03 KE= 6.106283483886D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.55331 136.90708 2 (A)--O -19.17632 29.02924 3 (A)--O -10.30517 15.88322 4 (A)--O -10.26922 15.88453 5 (A)--O -9.46985 21.54779 6 (A)--O -7.23399 20.53505 7 (A)--O -7.22393 20.55395 8 (A)--O -7.22370 20.55532 9 (A)--O -1.07366 2.68423 10 (A)--O -0.87394 2.44096 11 (A)--O -0.72778 2.20819 12 (A)--O -0.60903 1.48256 13 (A)--O -0.49164 1.08389 14 (A)--O -0.49041 1.67131 15 (A)--O -0.46698 2.11105 16 (A)--O -0.42265 2.04412 17 (A)--O -0.39517 1.85215 18 (A)--O -0.32487 2.35432 19 (A)--O -0.31376 2.26957 20 (A)--O -0.27867 2.21565 21 (A)--V -0.04966 1.83458 22 (A)--V 0.01044 2.26688 23 (A)--V 0.09396 0.99228 24 (A)--V 0.13481 1.36903 25 (A)--V 0.13946 1.02727 26 (A)--V 0.20892 1.48509 27 (A)--V 0.25443 1.78916 28 (A)--V 0.39326 2.45036 29 (A)--V 0.43944 2.67066 30 (A)--V 0.44545 2.49104 31 (A)--V 0.45996 2.55254 32 (A)--V 0.52059 2.06916 33 (A)--V 0.52765 2.21447 34 (A)--V 0.57841 2.17396 35 (A)--V 0.58068 1.94200 36 (A)--V 0.65254 3.04025 37 (A)--V 0.70311 2.52603 38 (A)--V 0.76448 2.17304 39 (A)--V 0.81033 2.58008 40 (A)--V 0.82894 2.60780 41 (A)--V 0.83160 2.58693 42 (A)--V 0.87575 2.60444 43 (A)--V 0.88553 2.53796 44 (A)--V 0.91159 2.49704 45 (A)--V 0.94608 3.01949 46 (A)--V 0.99026 2.56540 47 (A)--V 0.99308 2.94899 48 (A)--V 1.03141 2.92739 49 (A)--V 1.06684 3.12442 50 (A)--V 1.31766 2.37011 51 (A)--V 1.45212 2.70599 52 (A)--V 1.49201 2.84709 53 (A)--V 1.49301 2.77195 54 (A)--V 1.69132 3.03523 55 (A)--V 1.76969 2.87623 56 (A)--V 1.77816 3.31797 57 (A)--V 1.81938 3.06758 58 (A)--V 2.00956 3.36170 59 (A)--V 2.10278 3.37461 60 (A)--V 2.10476 3.74835 61 (A)--V 2.20758 3.58778 62 (A)--V 2.30033 4.19849 63 (A)--V 2.49506 4.28686 64 (A)--V 2.56998 3.84613 65 (A)--V 2.81498 4.34074 66 (A)--V 2.93230 5.07502 67 (A)--V 3.78776 10.45806 68 (A)--V 4.01552 10.47439 69 (A)--V 4.23815 13.07204 70 (A)--V 4.33650 11.69145 Total kinetic energy from orbitals= 6.106283483886D+02 Exact polarizability: 45.531 -3.994 29.518 0.001 -0.005 21.049 Approx polarizability: 68.092 -10.261 40.535 0.005 -0.006 29.356 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046087 0.000149547 -0.000050079 2 8 0.000016329 -0.000052553 0.000037617 3 1 -0.000008181 -0.000049958 0.000006246 4 6 0.000075225 -0.000047365 0.000040718 5 17 0.000009292 -0.000000838 -0.000036509 6 1 -0.000031229 0.000006892 -0.000002042 7 1 -0.000015349 -0.000005724 0.000004050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149547 RMS 0.000046972 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000046( 1) 0.000150( 8) -0.000050( 15) 2 O 0.000016( 2) -0.000053( 9) 0.000038( 16) 3 H -0.000008( 3) -0.000050( 10) 0.000006( 17) 4 C 0.000075( 4) -0.000047( 11) 0.000041( 18) 5 Cl 0.000009( 5) -0.000001( 12) -0.000037( 19) 6 H -0.000031( 6) 0.000007( 13) -0.000002( 20) 7 H -0.000015( 7) -0.000006( 14) 0.000004( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000149547 RMS 0.000046972 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 70 basis functions, 148 primitive gaussians, 70 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 141.7236418889 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 141.7236418889 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3785250. SCF Done: E(RB+HF-LYP) = -613.418760552 A.U. after 9 cycles Convg = 0.5165D-08 -V/T = 2.0046 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 70 NOA= 20 NOB= 20 NVA= 50 NVB= 50 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3519231. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 32.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55631 -19.17289 -10.30210 -10.26945 -9.47290 Alpha occ. eigenvalues -- -7.23695 -7.22702 -7.22680 -1.06992 -0.87598 Alpha occ. eigenvalues -- -0.72806 -0.60715 -0.49132 -0.48873 -0.46413 Alpha occ. eigenvalues -- -0.42332 -0.39199 -0.32754 -0.31676 -0.27567 Alpha virt. eigenvalues -- -0.04659 0.00841 0.09443 0.13646 0.13973 Alpha virt. eigenvalues -- 0.21017 0.25676 0.38827 0.43630 0.44191 Alpha virt. eigenvalues -- 0.45774 0.52180 0.52684 0.57958 0.58044 Alpha virt. eigenvalues -- 0.65590 0.70525 0.76458 0.80997 0.83246 Alpha virt. eigenvalues -- 0.83515 0.87304 0.88495 0.91109 0.94710 Alpha virt. eigenvalues -- 0.98921 0.99554 1.03046 1.07131 1.31731 Alpha virt. eigenvalues -- 1.45302 1.49555 1.49660 1.69316 1.77307 Alpha virt. eigenvalues -- 1.78110 1.82132 2.01187 2.10466 2.10525 Alpha virt. eigenvalues -- 2.20838 2.30295 2.49678 2.57354 2.81800 Alpha virt. eigenvalues -- 2.93707 3.79229 4.01670 4.23706 4.33595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.673240 0.540299 0.357784 0.248985 -0.033376 -0.022449 2 O 0.540299 7.919835 -0.048940 -0.063363 0.003444 0.000174 3 H 0.357784 -0.048940 0.639717 -0.118234 0.015480 0.003823 4 C 0.248985 -0.063363 -0.118234 5.475938 0.177256 0.354806 5 Cl -0.033376 0.003444 0.015480 0.177256 16.999250 -0.039681 6 H -0.022449 0.000174 0.003823 0.354806 -0.039681 0.496377 7 H -0.022460 0.000152 0.003815 0.354862 -0.039706 -0.023029 7 1 C -0.022460 2 O 0.000152 3 H 0.003815 4 C 0.354862 5 Cl -0.039706 6 H -0.023029 7 H 0.496363 Mulliken atomic charges: 1 1 C 0.257977 2 O -0.351601 3 H 0.146556 4 C -0.430248 5 Cl -0.082666 6 H 0.229979 7 H 0.230004 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.404533 2 O -0.351601 3 H 0.000000 4 C 0.029735 5 Cl -0.082666 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.707891 2 O -0.599612 3 H -0.042997 4 C 0.229687 5 Cl -0.305583 6 H 0.005308 7 H 0.005307 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.664894 2 O -0.599612 3 H 0.000000 4 C 0.240302 5 Cl -0.305583 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 448.6231 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3234 Y= 0.5248 Z= 0.0022 Tot= 0.6165 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0536 YY= -28.0701 ZZ= -29.0543 XY= 0.5366 XZ= -0.0023 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9943 YY= 3.9892 ZZ= 3.0051 XY= 0.5366 XZ= -0.0023 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.9718 YYY= 0.4998 ZZZ= 0.0010 XYY= -1.9308 XXY= -2.2939 XXZ= 0.0035 XZZ= -2.8145 YZZ= 1.5540 YYZ= 0.0013 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -478.0554 YYYY= -67.3272 ZZZZ= -34.2484 XXXY= -6.1258 XXXZ= -0.0130 YYYX= 0.4457 YYYZ= -0.0040 ZZZX= 0.0029 ZZZY= 0.0038 XXYY= -84.3943 XXZZ= -78.5866 YYZZ= -15.7611 XXYZ= 0.0029 YYXZ= -0.0012 ZZXY= -0.1284 N-N= 1.417236418889D+02 E-N=-1.734978822944D+03 KE= 6.106271089449D+02 Exact polarizability: 45.640 -4.003 29.507 0.001 -0.006 21.048 Approx polarizability: 68.390 -10.298 40.497 0.005 -0.006 29.353 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002041111 -0.000555951 0.000148287 2 8 0.001952980 -0.000042337 -0.000051941 3 1 0.000019556 -0.000001340 -0.000049749 4 6 -0.001189926 0.001018079 -0.000046393 5 17 0.001015513 -0.000284620 -0.000000958 6 1 0.000126656 -0.000060261 0.000025225 7 1 0.000116331 -0.000073571 -0.000024471 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041111 RMS 0.000753575 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 70 basis functions, 148 primitive gaussians, 70 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 141.7236418889 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 141.7236418889 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3785250. SCF Done: E(RB+HF-LYP) = -613.419566945 A.U. after 9 cycles Convg = 0.5262D-08 -V/T = 2.0046 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 70 NOA= 20 NOB= 20 NVA= 50 NVB= 50 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3519231. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 32.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55033 -19.17978 -10.30825 -10.26899 -9.46682 Alpha occ. eigenvalues -- -7.23104 -7.22086 -7.22062 -1.07742 -0.87193 Alpha occ. eigenvalues -- -0.72750 -0.61094 -0.49225 -0.49201 -0.46997 Alpha occ. eigenvalues -- -0.42172 -0.39835 -0.32233 -0.31071 -0.28153 Alpha virt. eigenvalues -- -0.05275 0.01244 0.09344 0.13318 0.13919 Alpha virt. eigenvalues -- 0.20758 0.25212 0.39816 0.44242 0.44893 Alpha virt. eigenvalues -- 0.46228 0.51943 0.52850 0.57723 0.58100 Alpha virt. eigenvalues -- 0.64916 0.70095 0.76437 0.81063 0.82343 Alpha virt. eigenvalues -- 0.82988 0.87850 0.88600 0.91234 0.94461 Alpha virt. eigenvalues -- 0.99097 0.99148 1.03204 1.06271 1.31801 Alpha virt. eigenvalues -- 1.45120 1.48847 1.48942 1.68943 1.76630 Alpha virt. eigenvalues -- 1.77520 1.81748 2.00722 2.10089 2.10430 Alpha virt. eigenvalues -- 2.20679 2.29771 2.49333 2.56642 2.81196 Alpha virt. eigenvalues -- 2.92753 3.78321 4.01432 4.23919 4.33714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.678385 0.533842 0.356551 0.258567 -0.034721 -0.023893 2 O 0.533842 7.944739 -0.049520 -0.063112 0.003462 0.000231 3 H 0.356551 -0.049520 0.634766 -0.112902 0.014829 0.003815 4 C 0.258567 -0.063112 -0.112902 5.454499 0.187213 0.354463 5 Cl -0.034721 0.003462 0.014829 0.187213 16.966013 -0.039584 6 H -0.023893 0.000231 0.003815 0.354463 -0.039584 0.500289 7 H -0.023901 0.000210 0.003806 0.354514 -0.039606 -0.023745 7 1 C -0.023901 2 O 0.000210 3 H 0.003806 4 C 0.354514 5 Cl -0.039606 6 H -0.023745 7 H 0.500268 Mulliken atomic charges: 1 1 C 0.255169 2 O -0.369852 3 H 0.148654 4 C -0.433242 5 Cl -0.057607 6 H 0.228424 7 H 0.228454 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.403823 2 O -0.369852 3 H 0.000000 4 C 0.023636 5 Cl -0.057607 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.714720 2 O -0.624950 3 H -0.041800 4 C 0.218277 5 Cl -0.274521 6 H 0.004133 7 H 0.004141 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.672920 2 O -0.624950 3 H 0.000000 4 C 0.226551 5 Cl -0.274521 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 448.6678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7609 Y= 0.4865 Z= 0.0022 Tot= 0.9031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1602 YY= -28.0439 ZZ= -29.0340 XY= 0.5146 XZ= -0.0024 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0808 YY= 4.0354 ZZ= 3.0454 XY= 0.5146 XZ= -0.0024 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.9906 YYY= 0.4275 ZZZ= 0.0010 XYY= -1.6528 XXY= -2.3705 XXZ= 0.0036 XZZ= -2.6128 YZZ= 1.5215 YYZ= 0.0014 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -479.5270 YYYY= -67.2424 ZZZZ= -34.1996 XXXY= -6.4871 XXXZ= -0.0139 YYYX= 0.4253 YYYZ= -0.0040 ZZZX= 0.0028 ZZZY= 0.0038 XXYY= -84.3347 XXZZ= -78.5378 YYZZ= -15.7541 XXYZ= 0.0029 YYXZ= -0.0012 ZZXY= -0.1233 N-N= 1.417236418889D+02 E-N=-1.734984898984D+03 KE= 6.106295362428D+02 Exact polarizability: 45.437 -3.983 29.529 0.001 -0.005 21.048 Approx polarizability: 67.824 -10.220 40.575 0.005 -0.006 29.360 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002180535 0.000607542 0.000150838 2 8 -0.002079786 0.000039651 -0.000053221 3 1 -0.000023923 0.000017732 -0.000050176 4 6 0.001044471 -0.001128828 -0.000048320 5 17 -0.000898894 0.000235502 -0.000000656 6 1 -0.000105882 0.000120942 -0.000016438 7 1 -0.000116522 0.000107460 0.000017973 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180535 RMS 0.000779574 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 70 basis functions, 148 primitive gaussians, 70 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 141.7236418889 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 141.7236418889 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3785250. SCF Done: E(RB+HF-LYP) = -613.418759179 A.U. after 9 cycles Convg = 0.4451D-08 -V/T = 2.0046 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 70 NOA= 20 NOB= 20 NVA= 50 NVB= 50 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3519231. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 32.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55346 -19.17569 -10.30432 -10.27045 -9.46997 Alpha occ. eigenvalues -- -7.23414 -7.22404 -7.22381 -1.07305 -0.87432 Alpha occ. eigenvalues -- -0.72826 -0.60857 -0.49289 -0.49002 -0.46707 Alpha occ. eigenvalues -- -0.42282 -0.39488 -0.32484 -0.31394 -0.27805 Alpha virt. eigenvalues -- -0.04921 0.01001 0.09150 0.13642 0.13764 Alpha virt. eigenvalues -- 0.20943 0.25502 0.39361 0.43979 0.44526 Alpha virt. eigenvalues -- 0.46049 0.52117 0.52658 0.57695 0.58060 Alpha virt. eigenvalues -- 0.65348 0.70307 0.76492 0.80813 0.82850 Alpha virt. eigenvalues -- 0.83355 0.87531 0.88546 0.91040 0.94619 Alpha virt. eigenvalues -- 0.99022 0.99320 1.03132 1.06712 1.31690 Alpha virt. eigenvalues -- 1.45195 1.49275 1.49363 1.69125 1.76979 Alpha virt. eigenvalues -- 1.77856 1.81889 2.00967 2.10263 2.10395 Alpha virt. eigenvalues -- 2.20660 2.30078 2.49502 2.57045 2.81546 Alpha virt. eigenvalues -- 2.93268 3.78825 4.01549 4.23831 4.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.676797 0.536368 0.360910 0.249228 -0.033599 -0.023335 2 O 0.536368 7.934407 -0.048340 -0.063178 0.003421 0.000317 3 H 0.360910 -0.048340 0.622701 -0.114255 0.014689 0.003781 4 C 0.249228 -0.063178 -0.114255 5.469418 0.183532 0.353760 5 Cl -0.033599 0.003421 0.014689 0.183532 16.977095 -0.039830 6 H -0.023335 0.000317 0.003781 0.353760 -0.039830 0.506046 7 H -0.023344 0.000295 0.003772 0.353816 -0.039853 -0.024395 7 1 C -0.023344 2 O 0.000295 3 H 0.003772 4 C 0.353816 5 Cl -0.039853 6 H -0.024395 7 H 0.506021 Mulliken atomic charges: 1 1 C 0.256977 2 O -0.363289 3 H 0.156744 4 C -0.432321 5 Cl -0.065455 6 H 0.223656 7 H 0.223688 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.413721 2 O -0.363289 3 H 0.000000 4 C 0.015023 5 Cl -0.065455 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.709210 2 O -0.613326 3 H -0.034412 4 C 0.225925 5 Cl -0.285537 6 H -0.000933 7 H -0.000926 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.674798 2 O -0.613326 3 H 0.000000 4 C 0.224066 5 Cl -0.285537 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 448.6398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5616 Y= 0.3640 Z= 0.0022 Tot= 0.6693 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0815 YY= -28.0535 ZZ= -29.0654 XY= 0.5428 XZ= -0.0024 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0147 YY= 4.0133 ZZ= 3.0014 XY= 0.5428 XZ= -0.0024 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.6666 YYY= 0.0472 ZZZ= 0.0010 XYY= -1.8233 XXY= -2.5637 XXZ= 0.0036 XZZ= -2.7004 YZZ= 1.4353 YYZ= 0.0015 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -478.6818 YYYY= -67.2159 ZZZZ= -34.2968 XXXY= -6.2835 XXXZ= -0.0135 YYYX= 0.5519 YYYZ= -0.0043 ZZZX= 0.0028 ZZZY= 0.0037 XXYY= -84.2690 XXZZ= -78.5435 YYZZ= -15.8313 XXYZ= 0.0029 YYXZ= -0.0014 ZZXY= -0.1184 N-N= 1.417236418889D+02 E-N=-1.734980555018D+03 KE= 6.106289154407D+02 Exact polarizability: 45.523 -4.005 29.452 0.001 -0.005 21.100 Approx polarizability: 68.076 -10.258 40.421 0.005 -0.006 29.423 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022182 -0.001522614 0.000150782 2 8 -0.000117874 0.000861252 -0.000052892 3 1 -0.000100402 0.000360817 -0.000050813 4 6 0.000485822 0.000043335 -0.000047353 5 17 -0.000087335 0.000354704 -0.000000766 6 1 -0.000073883 -0.000041875 -0.000097218 7 1 -0.000084146 -0.000055619 0.000098259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522614 RMS 0.000417074 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 70 basis functions, 148 primitive gaussians, 70 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 141.7236418889 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 141.7236418889 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3785250. SCF Done: E(RB+HF-LYP) = -613.419511123 A.U. after 9 cycles Convg = 0.4469D-08 -V/T = 2.0046 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 70 NOA= 20 NOB= 20 NVA= 50 NVB= 50 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3519231. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.89D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 32.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55318 -19.17696 -10.30602 -10.26801 -9.46975 Alpha occ. eigenvalues -- -7.23385 -7.22384 -7.22361 -1.07428 -0.87357 Alpha occ. eigenvalues -- -0.72732 -0.60952 -0.49083 -0.49041 -0.46689 Alpha occ. eigenvalues -- -0.42247 -0.39545 -0.32491 -0.31358 -0.27929 Alpha virt. eigenvalues -- -0.05014 0.01084 0.09612 0.13220 0.14250 Alpha virt. eigenvalues -- 0.20840 0.25386 0.39280 0.43907 0.44571 Alpha virt. eigenvalues -- 0.45943 0.51998 0.52873 0.57982 0.58078 Alpha virt. eigenvalues -- 0.65162 0.70314 0.76403 0.81250 0.82882 Alpha virt. eigenvalues -- 0.83011 0.87622 0.88567 0.91282 0.94596 Alpha virt. eigenvalues -- 0.99030 0.99295 1.03150 1.06658 1.31841 Alpha virt. eigenvalues -- 1.45227 1.49127 1.49239 1.69137 1.76958 Alpha virt. eigenvalues -- 1.77775 1.81987 2.00943 2.10292 2.10556 Alpha virt. eigenvalues -- 2.20855 2.29988 2.49508 2.56951 2.81449 Alpha virt. eigenvalues -- 2.93192 3.78725 4.01554 4.23799 4.33704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.674624 0.538002 0.353135 0.258509 -0.034527 -0.023000 2 O 0.538002 7.930019 -0.050141 -0.063344 0.003485 0.000091 3 H 0.353135 -0.050141 0.652201 -0.116857 0.015598 0.003857 4 C 0.258509 -0.063344 -0.116857 5.460590 0.181246 0.355450 5 Cl -0.034527 0.003485 0.015598 0.181246 16.987885 -0.039438 6 H -0.023000 0.000091 0.003857 0.355450 -0.039438 0.490714 7 H -0.023009 0.000071 0.003848 0.355502 -0.039461 -0.022385 7 1 C -0.023009 2 O 0.000071 3 H 0.003848 4 C 0.355502 5 Cl -0.039461 6 H -0.022385 7 H 0.490704 Mulliken atomic charges: 1 1 C 0.256266 2 O -0.358182 3 H 0.138358 4 C -0.431097 5 Cl -0.074787 6 H 0.234710 7 H 0.234732 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.394624 2 O -0.358182 3 H 0.000000 4 C 0.038345 5 Cl -0.074787 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.713485 2 O -0.611196 3 H -0.050527 4 C 0.222026 5 Cl -0.294426 6 H 0.010319 7 H 0.010318 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.662958 2 O -0.611196 3 H 0.000000 4 C 0.242663 5 Cl -0.294426 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 448.6515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5232 Y= 0.6476 Z= 0.0022 Tot= 0.8326 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1311 YY= -28.0621 ZZ= -29.0230 XY= 0.5078 XZ= -0.0023 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0591 YY= 4.0100 ZZ= 3.0491 XY= 0.5078 XZ= -0.0023 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.2998 YYY= 0.8821 ZZZ= 0.0010 XYY= -1.7591 XXY= -2.1006 XXZ= 0.0036 XZZ= -2.7267 YZZ= 1.6399 YYZ= 0.0012 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -478.8848 YYYY= -67.3633 ZZZZ= -34.1522 XXXY= -6.3324 XXXZ= -0.0133 YYYX= 0.3164 YYYZ= -0.0037 ZZZX= 0.0029 ZZZY= 0.0040 XXYY= -84.4603 XXZZ= -78.5800 YYZZ= -15.6854 XXYZ= 0.0030 YYXZ= -0.0010 ZZXY= -0.1334 N-N= 1.417236418889D+02 E-N=-1.734983024630D+03 KE= 6.106277279577D+02 Exact polarizability: 45.544 -3.982 29.586 0.001 -0.006 20.997 Approx polarizability: 68.113 -10.263 40.656 0.005 -0.006 29.291 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128044 0.001597578 0.000148301 2 8 0.000042639 -0.000867475 -0.000052253 3 1 0.000099432 -0.000374691 -0.000049089 4 6 -0.000598122 -0.000169154 -0.000047350 5 17 0.000151929 -0.000405567 -0.000000844 6 1 0.000093394 0.000116185 0.000103305 7 1 0.000082685 0.000103123 -0.000102070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597578 RMS 0.000443866 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 70 basis functions, 148 primitive gaussians, 70 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 141.7236418889 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 141.7236418889 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3785250. SCF Done: E(RB+HF-LYP) = -613.419118377 A.U. after 9 cycles Convg = 0.3992D-08 -V/T = 2.0046 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 70 NOA= 20 NOB= 20 NVA= 50 NVB= 50 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3519231. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 32.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55332 -19.17632 -10.30517 -10.26923 -9.46986 Alpha occ. eigenvalues -- -7.23399 -7.22394 -7.22371 -1.07366 -0.87394 Alpha occ. eigenvalues -- -0.72778 -0.60904 -0.49169 -0.49037 -0.46698 Alpha occ. eigenvalues -- -0.42265 -0.39517 -0.32487 -0.31376 -0.27867 Alpha virt. eigenvalues -- -0.04967 0.01043 0.09382 0.13463 0.13976 Alpha virt. eigenvalues -- 0.20891 0.25443 0.39320 0.43943 0.44550 Alpha virt. eigenvalues -- 0.45997 0.52055 0.52769 0.57840 0.58067 Alpha virt. eigenvalues -- 0.65254 0.70310 0.76448 0.81028 0.82895 Alpha virt. eigenvalues -- 0.83161 0.87573 0.88554 0.91162 0.94608 Alpha virt. eigenvalues -- 0.99027 0.99306 1.03142 1.06684 1.31766 Alpha virt. eigenvalues -- 1.45211 1.49201 1.49301 1.69131 1.76969 Alpha virt. eigenvalues -- 1.77816 1.81938 2.00956 2.10277 2.10476 Alpha virt. eigenvalues -- 2.20757 2.30033 2.49505 2.56998 2.81498 Alpha virt. eigenvalues -- 2.93230 3.78776 4.01552 4.23815 4.33650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.675588 0.537151 0.357163 0.253913 -0.034066 -0.022903 2 O 0.537151 7.932233 -0.049234 -0.063250 0.003453 0.000178 3 H 0.357163 -0.049234 0.637264 -0.115556 0.015141 0.003722 4 C 0.253913 -0.063250 -0.115556 5.464945 0.182410 0.355745 5 Cl -0.034066 0.003453 0.015141 0.182410 16.982487 -0.039017 6 H -0.022903 0.000178 0.003722 0.355745 -0.039017 0.489499 7 H -0.023443 0.000204 0.003908 0.353487 -0.040279 -0.023378 7 1 C -0.023443 2 O 0.000204 3 H 0.003908 4 C 0.353487 5 Cl -0.040279 6 H -0.023378 7 H 0.507282 Mulliken atomic charges: 1 1 C 0.256596 2 O -0.360736 3 H 0.147591 4 C -0.431695 5 Cl -0.070129 6 H 0.236154 7 H 0.222220 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.404187 2 O -0.360736 3 H 0.000000 4 C 0.026678 5 Cl -0.070129 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.711321 2 O -0.612260 3 H -0.042426 4 C 0.223985 5 Cl -0.289991 6 H 0.010409 7 H -0.001038 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.668895 2 O -0.612260 3 H 0.000000 4 C 0.233356 5 Cl -0.289991 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 448.6454 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5424 Y= 0.5055 Z= -0.0989 Tot= 0.7480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1065 YY= -28.0572 ZZ= -29.0444 XY= 0.5254 XZ= 0.0061 YZ= -0.0396 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0371 YY= 4.0121 ZZ= 3.0250 XY= 0.5254 XZ= 0.0061 YZ= -0.0396 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.4833 YYY= 0.4633 ZZZ= -0.1636 XYY= -1.7915 XXY= -2.3324 XXZ= -0.1870 XZZ= -2.7136 YZZ= 1.5373 YYZ= -0.1143 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -478.7839 YYYY= -67.2856 ZZZZ= -34.2253 XXXY= -6.3079 XXXZ= 0.0501 YYYX= 0.4352 YYYZ= -0.1385 ZZZX= -0.0015 ZZZY= -0.0973 XXYY= -84.3640 XXZZ= -78.5619 YYZZ= -15.7583 XXYZ= 0.0099 YYXZ= 0.0101 ZZXY= -0.1259 N-N= 1.417236418889D+02 E-N=-1.734981839938D+03 KE= 6.106283197349D+02 Exact polarizability: 45.533 -3.994 29.517 0.001 0.046 21.048 Approx polarizability: 68.093 -10.261 40.535 0.014 0.051 29.357 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058921 0.000030266 -0.000212145 2 8 -0.000040437 -0.000004704 0.000537797 3 1 -0.000002965 0.000008481 -0.000198947 4 6 -0.000058199 -0.000065929 -0.000306217 5 17 0.000032316 -0.000019470 0.000305997 6 1 0.000064683 -0.000059228 -0.000065166 7 1 -0.000054318 0.000110584 -0.000061320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537797 RMS 0.000170067 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 70 basis functions, 148 primitive gaussians, 70 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 141.7236418889 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 141.7236418889 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3785250. SCF Done: E(RB+HF-LYP) = -613.419121679 A.U. after 9 cycles Convg = 0.4043D-08 -V/T = 2.0046 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 70 NOA= 20 NOB= 20 NVA= 50 NVB= 50 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3519231. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 32.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55332 -19.17632 -10.30517 -10.26923 -9.46986 Alpha occ. eigenvalues -- -7.23399 -7.22394 -7.22371 -1.07366 -0.87394 Alpha occ. eigenvalues -- -0.72778 -0.60904 -0.49166 -0.49040 -0.46698 Alpha occ. eigenvalues -- -0.42265 -0.39517 -0.32487 -0.31376 -0.27867 Alpha virt. eigenvalues -- -0.04967 0.01043 0.09382 0.13466 0.13974 Alpha virt. eigenvalues -- 0.20891 0.25443 0.39319 0.43942 0.44551 Alpha virt. eigenvalues -- 0.45997 0.52057 0.52768 0.57840 0.58067 Alpha virt. eigenvalues -- 0.65254 0.70310 0.76449 0.81030 0.82895 Alpha virt. eigenvalues -- 0.83161 0.87574 0.88554 0.91162 0.94608 Alpha virt. eigenvalues -- 0.99020 0.99312 1.03142 1.06684 1.31766 Alpha virt. eigenvalues -- 1.45212 1.49201 1.49301 1.69132 1.76969 Alpha virt. eigenvalues -- 1.77816 1.81938 2.00956 2.10278 2.10476 Alpha virt. eigenvalues -- 2.20758 2.30033 2.49505 2.56998 2.81498 Alpha virt. eigenvalues -- 2.93230 3.78776 4.01552 4.23815 4.33650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.675610 0.537146 0.357170 0.253915 -0.034064 -0.023433 2 O 0.537146 7.932244 -0.049231 -0.063251 0.003453 0.000226 3 H 0.357170 -0.049231 0.637219 -0.115548 0.015139 0.003917 4 C 0.253915 -0.063251 -0.115548 5.464937 0.182406 0.353433 5 Cl -0.034064 0.003453 0.015139 0.182406 16.982500 -0.040255 6 H -0.023433 0.000226 0.003917 0.353433 -0.040255 0.507293 7 H -0.022911 0.000157 0.003713 0.355799 -0.039040 -0.023378 7 1 C -0.022911 2 O 0.000157 3 H 0.003713 4 C 0.355799 5 Cl -0.039040 6 H -0.023378 7 H 0.489475 Mulliken atomic charges: 1 1 C 0.256569 2 O -0.360743 3 H 0.147622 4 C -0.431691 5 Cl -0.070139 6 H 0.222197 7 H 0.236185 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.404190 2 O -0.360743 3 H 0.000000 4 C 0.026691 5 Cl -0.070139 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.711304 2 O -0.612267 3 H -0.042402 4 C 0.223984 5 Cl -0.290000 6 H -0.001036 7 H 0.010418 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.668901 2 O -0.612267 3 H 0.000000 4 C 0.233366 5 Cl -0.290000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 448.6454 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5424 Y= 0.5055 Z= 0.1033 Tot= 0.7486 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1067 YY= -28.0571 ZZ= -29.0443 XY= 0.5255 XZ= -0.0108 YZ= 0.0400 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0373 YY= 4.0123 ZZ= 3.0251 XY= 0.5255 XZ= -0.0108 YZ= 0.0400 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.4835 YYY= 0.4628 ZZZ= 0.1656 XYY= -1.7916 XXY= -2.3324 XXZ= 0.1942 XZZ= -2.7136 YZZ= 1.5374 YYZ= 0.1170 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -478.7858 YYYY= -67.2850 ZZZZ= -34.2248 XXXY= -6.3078 XXXZ= -0.0769 YYYX= 0.4355 YYYZ= 0.1304 ZZZX= 0.0072 ZZZY= 0.1049 XXYY= -84.3640 XXZZ= -78.5621 YYZZ= -15.7581 XXYZ= -0.0041 YYXZ= -0.0124 ZZXY= -0.1258 N-N= 1.417236418889D+02 E-N=-1.734981887052D+03 KE= 6.106283245069D+02 Exact polarizability: 45.533 -3.994 29.517 0.002 -0.057 21.048 Approx polarizability: 68.092 -10.261 40.535 -0.005 -0.063 29.357 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061824 0.000028034 0.000511246 2 8 -0.000042442 -0.000003712 -0.000642954 3 1 -0.000003375 0.000009484 0.000099039 4 6 -0.000059251 -0.000065627 0.000211493 5 17 0.000032710 -0.000019724 -0.000307618 6 1 -0.000043743 0.000124068 0.000062638 7 1 0.000054277 -0.000072524 0.000066156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642954 RMS 0.000203954 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= 2.4762912041D-04 Isotropic polarizability= 32.03 Bohr**3. 1 2 3 1 0.455349D+02 2 -0.399394D+01 0.295177D+02 3 0.146377D-02 -0.549985D-02 0.210478D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.1942256417D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 10 D= 9.8422207550D-04 Max difference in off-diagonal hyperpolarizabilities= 1.0509260693D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.536929D+02 K= 2 block: 1 2 1 -0.537482D+01 2 -0.606373D+01 -0.355297D+02 K= 3 block: 1 2 3 1 -0.718792D-02 2 -0.132149D-01 0.492262D-01 3 -0.146816D+00 0.273184D+02 0.244696D-01 Full mass-weighted force constant matrix: Low frequencies --- -40.4222 -25.5003 -11.0417 -0.0055 -0.0052 -0.0039 Low frequencies --- 8.5999 266.1780 454.3092 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.1911838 6.3344193 336.9763905 Diagonal vibrational hyperpolarizability: -33.3478791 16.4041253 8.0175062 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 -- -40.4213 266.1777 454.3092 Red. masses -- 2.9838 5.8341 9.9800 Frc consts -- 0.0029 0.2435 1.2136 IR Inten -- 20.4479 13.1413 8.7277 Raman Activ -- 1.4072 1.1490 5.6822 Depolar (P) -- 0.7500 0.5550 0.3210 Depolar (U) -- 0.8571 0.7138 0.4859 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.25 -0.23 -0.18 0.00 0.27 -0.27 0.00 2 8 0.00 0.00 0.23 -0.11 0.23 0.00 0.46 0.26 0.00 3 1 0.00 0.00 -0.84 -0.57 -0.28 0.00 -0.01 -0.35 0.00 4 6 0.00 0.00 -0.16 -0.07 -0.35 0.00 -0.05 -0.23 0.00 5 17 0.00 0.00 0.07 0.18 0.10 0.00 -0.27 0.08 0.00 6 1 0.12 -0.07 -0.22 -0.15 -0.34 0.01 -0.31 -0.25 0.01 7 1 -0.12 0.07 -0.22 -0.15 -0.34 -0.02 -0.31 -0.25 -0.01 4 5 6 A A A Frequencies -- 696.7454 787.9298 1028.0305 Red. masses -- 1.2639 5.5555 4.5951 Frc consts -- 0.3615 2.0321 2.8613 IR Inten -- 2.8659 49.3251 46.4046 Raman Activ -- 3.9957 11.6712 5.7120 Depolar (P) -- 0.7500 0.3915 0.3155 Depolar (U) -- 0.8571 0.5627 0.4796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 -0.04 0.10 0.00 0.15 0.40 0.00 2 8 0.00 0.00 0.04 -0.11 -0.07 0.00 0.01 -0.06 0.00 3 1 0.00 0.00 0.55 -0.12 0.07 0.00 0.41 0.48 -0.01 4 6 0.00 0.00 -0.12 0.49 -0.25 0.00 -0.20 -0.32 0.00 5 17 0.00 0.00 0.02 -0.13 0.09 0.00 0.02 0.00 0.00 6 1 0.07 0.52 0.25 0.53 -0.16 0.06 -0.24 -0.28 0.03 7 1 -0.07 -0.52 0.25 0.53 -0.16 -0.06 -0.24 -0.28 -0.03 7 8 9 A A A Frequencies -- 1040.4183 1203.4497 1289.5362 Red. masses -- 1.4714 1.1887 1.2269 Frc consts -- 0.9384 1.0143 1.2021 IR Inten -- 0.7381 0.4070 29.8443 Raman Activ -- 5.6658 8.2884 2.5660 Depolar (P) -- 0.7500 0.7500 0.5275 Depolar (U) -- 0.8571 0.8571 0.6907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 0.00 0.00 0.12 0.01 0.03 0.00 2 8 0.00 0.00 -0.04 0.00 0.00 -0.02 -0.02 -0.01 0.00 3 1 0.00 0.00 -0.62 0.00 0.00 -0.32 -0.20 -0.03 0.00 4 6 0.00 0.00 -0.12 0.00 0.00 -0.04 0.13 0.03 0.00 5 17 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 -0.01 0.00 6 1 -0.43 0.29 0.11 0.65 0.13 0.02 -0.68 -0.04 0.01 7 1 0.43 -0.29 0.11 -0.65 -0.13 0.02 -0.68 -0.04 -0.01 10 11 12 A A A Frequencies -- 1418.5407 1465.7805 1840.4901 Red. masses -- 1.1866 1.0753 10.4666 Frc consts -- 1.4068 1.3612 20.8893 IR Inten -- 7.4631 13.6398 137.8482 Raman Activ -- 4.8212 11.0272 9.5616 Depolar (P) -- 0.6048 0.7124 0.4304 Depolar (U) -- 0.7538 0.8321 0.6018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.00 0.00 0.00 0.00 0.70 -0.17 0.00 2 8 -0.05 0.05 0.00 -0.01 0.00 0.00 -0.48 0.14 0.00 3 1 0.96 0.18 0.00 0.04 0.01 0.00 -0.22 -0.40 0.00 4 6 0.04 -0.01 0.00 0.00 0.08 0.00 -0.04 0.01 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 -0.12 0.01 0.02 0.05 -0.56 -0.43 0.10 0.04 0.01 7 1 -0.12 0.01 -0.02 0.05 -0.56 0.43 0.09 0.04 -0.01 13 14 15 A A A Frequencies -- 2960.9876 3101.2324 3158.2020 Red. masses -- 1.0878 1.0572 1.1084 Frc consts -- 5.6193 5.9907 6.5135 IR Inten -- 65.3409 9.6083 0.2602 Raman Activ -- 87.9935 95.0042 60.0915 Depolar (P) -- 0.2725 0.0547 0.7500 Depolar (U) -- 0.4283 0.1037 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.25 0.97 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 0.10 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.04 -0.39 0.58 -0.04 0.41 -0.57 7 1 0.00 0.00 0.00 0.04 -0.39 -0.59 0.04 -0.41 -0.57 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 77.98724 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 51.19054 689.72094 729.57631 X 0.99998 0.00644 -0.00001 Y -0.00644 0.99998 -0.00014 Z 0.00001 0.00014 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.69199 0.12558 0.11872 Rotational constants (GHZ): 35.25537 2.61663 2.47368 1 imaginary frequencies ignored. Zero-point vibrational energy 123884.3 (Joules/Mol) 29.60905 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.97 653.65 1002.46 1133.65 1479.10 (Kelvin) 1496.93 1731.49 1855.35 2040.96 2108.93 2648.05 4260.20 4461.98 4543.94 Zero-point correction= 0.047185 (Hartree/Particle) Thermal correction to Energy= 0.051044 Thermal correction to Enthalpy= 0.051989 Thermal correction to Gibbs Free Energy= 0.020187 Sum of electronic and zero-point Energies= -613.371897 Sum of electronic and thermal Energies= -613.368038 Sum of electronic and thermal Enthalpies= -613.367094 Sum of electronic and thermal Free Energies= -613.398895 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 32.031 11.799 66.931 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.977 Rotational 0.889 2.981 24.758 Vibrational 30.253 5.837 3.196 Vibration 1 0.672 1.735 1.621 Vibration 2 0.813 1.351 0.783 Q Log10(Q) Ln(Q) Total Bot 0.518218D-09 -9.285488 -21.380625 Total V=0 0.261861D+13 12.418070 28.593663 Vib (Bot) 0.333203D-21 -21.477291 -49.453291 Vib (Bot) 1 0.727469D+00 -0.138186 -0.318185 Vib (Bot) 2 0.376145D+00 -0.424645 -0.977780 Vib (V=0) 0.168371D+01 0.226266 0.520997 Vib (V=0) 1 0.138273D+01 0.140737 0.324059 Vib (V=0) 2 0.112569D+01 0.051418 0.118394 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270701D+08 7.432491 17.113942 Rotational 0.574531D+05 4.759313 10.958724 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046087 0.000149547 -0.000050079 2 8 0.000016329 -0.000052553 0.000037617 3 1 -0.000008181 -0.000049958 0.000006246 4 6 0.000075225 -0.000047365 0.000040718 5 17 0.000009292 -0.000000838 -0.000036509 6 1 -0.000031229 0.000006892 -0.000002042 7 1 -0.000015349 -0.000005724 0.000004050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149547 RMS 0.000046972 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000046( 1) 0.000150( 8) -0.000050( 15) 2 O 0.000016( 2) -0.000053( 9) 0.000038( 16) 3 H -0.000008( 3) -0.000050( 10) 0.000006( 17) 4 C 0.000075( 4) -0.000047( 11) 0.000041( 18) 5 Cl 0.000009( 5) -0.000001( 12) -0.000037( 19) 6 H -0.000031( 6) 0.000007( 13) -0.000002( 20) 7 H -0.000015( 7) -0.000006( 14) 0.000004( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000149547 RMS 0.000046972 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 --- -0.00025 0.01960 0.03789 0.06019 0.06782 Eigenvalues --- 0.08494 0.15077 0.16458 0.24671 0.25313 Eigenvalues --- 0.42356 0.61491 0.78073 0.81259 1.76864 Eigenvalue 1 out of range, new value = 0.000251 Eigenvector: 1 X1 0.00001 Y1 -0.14987 Z1 0.00012 X2 -0.00002 Y2 0.40009 Z2 -0.00006 X3 0.00029 Y3 -0.75277 Z3 -0.00006 X4 -0.00004 Y4 -0.12507 Z4 0.00011 X5 0.00005 Y5 0.19076 Z5 -0.00022 X6 0.10140 Y6 -0.24620 Z6 -0.16873 X7 -0.10176 Y7 -0.24571 Z7 0.16933 Angle between quadratic step and forces= 78.44 degrees. Linear search not attempted -- first point. TrRot= 0.000100 -0.000485 0.000013 -0.000031 -0.000007 -0.000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.33327 -0.00005 0.00000 -0.00013 -0.00005 1.33322 Y1 0.00099 0.00015 0.00000 0.00120 0.00063 0.00162 Z1 1.90601 -0.00005 0.00000 0.00000 0.00002 1.90603 X2 1.33806 0.00002 0.00000 0.00023 0.00030 1.33836 Y2 0.00180 -0.00005 0.00000 -0.00187 -0.00244 -0.00064 Z2 4.18662 0.00004 0.00000 0.00005 0.00007 4.18669 X3 3.09517 -0.00001 0.00000 -0.00025 -0.00016 3.09501 Y3 0.00232 -0.00005 0.00000 0.00240 0.00172 0.00405 Z3 0.76905 0.00001 0.00000 -0.00012 -0.00009 0.76897 X4 -1.13744 0.00008 0.00000 0.00002 0.00011 -1.13732 Y4 0.00165 -0.00005 0.00000 0.00059 0.00018 0.00183 Z4 0.42085 0.00004 0.00000 0.00012 0.00012 0.42097 X5 -0.61738 0.00001 0.00000 0.00013 0.00025 -0.61713 Y5 -0.00230 0.00000 0.00000 -0.00081 -0.00126 -0.00356 Z5 -2.94377 -0.00004 0.00000 -0.00006 -0.00005 -2.94382 X6 -2.24120 -0.00003 0.00000 -0.00047 -0.00048 -2.24168 Y6 -1.67359 0.00001 0.00000 0.00107 0.00073 -1.67286 Z6 0.91231 0.00000 0.00000 0.00074 0.00074 0.91305 X7 -2.23803 -0.00002 0.00000 -0.00018 0.00002 -2.23801 Y7 1.68008 -0.00001 0.00000 0.00079 0.00045 1.68052 Z7 0.90867 0.00000 0.00000 -0.00082 -0.00082 0.90784 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.002442 0.001800 NO RMS Displacement 0.000797 0.001200 YES Predicted change in Energy=-8.771644D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H3Cl1O1|PCUSER|12-Dec-2010|0||# B3 LYP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Chloroacetaldehyde||0,1|C,0.70 55366121,0.0005239735,1.0086157471|O,0.7080692135,0.0009541299,2.21546 55606|H,1.6378939234,0.0012297662,0.4069644958|C,-0.6019052185,0.00087 56873,0.2227042317|Cl,-0.3267016031,-0.0012174133,-1.5577782243|H,-1.1 859919943,-0.8856242885,0.4827748686|H,-1.1843167461,0.8890595446,0.48 08460921||Version=x86-Win32-G03RevB.04|State=1-A|HF=-613.4190824|RMSD= 2.979e-009|RMSF=4.697e-005|Dipole=-0.2529434,0.0009011,-0.1453679|Dipo leDeriv=0.9487286,0.0001974,0.3598268,0.0000775,0.1913684,-0.0004098,0 .0916605,-0.0003266,0.9938969,-0.492245,-0.0001163,-0.1554128,-0.00006 69,-0.3124007,-0.0001045,-0.134634,0.0000915,-1.0322137,-0.1624432,-0. 0000468,0.0514738,-0.0001898,0.0788433,0.0001174,0.0993637,0.0000304,- 0.043652,-0.2406426,-0.0000272,-0.3118526,0.0003367,0.1370251,0.001162 6,-0.0305077,0.0008087,0.7756275,-0.1711073,0.0000652,0.0343208,-0.000 0305,-0.1623641,-0.0003952,-0.0400637,-0.0003913,-0.5365999,0.0587514, -0.0379148,0.0109191,-0.0474932,0.0339085,0.0260478,0.0072403,0.041604 5,-0.0785755,0.0589581,0.0378426,0.0107249,0.0473662,0.0336195,-0.0264 183,0.0069409,-0.0418172,-0.0784834|Polar=28.6585122,0.0015172,21.0478 486,1.2051217,0.0161946,46.3939931|PolarDeriv=-2.4538756,-0.0043662,0. 3003239,1.2403752,0.0037459,0.0761591,-0.0045203,-0.4960916,-0.0054327 ,0.0007763,-0.484182,-0.0026471,5.6880892,0.0057707,0.4720323,-1.88907 35,-0.0045727,-4.9375266,0.8421003,0.0013758,-0.0765442,3.6459303,-0.0 005817,-0.1239675,-0.0004835,0.6280404,0.0029766,0.0005077,3.8528739,- 0.0000765,-0.9688941,-0.0016323,0.4444494,2.8352082,0.0027463,12.22004 34,7.8565111,0.0033648,0.2826366,-1.9446074,-0.0005903,1.0446804,0.003 8882,1.9924141,0.0039001,-0.0007132,-0.7038932,0.0019274,-3.2916574,-0 .0023601,-0.2988917,2.0954645,0.0016129,-2.0259181,0.9434135,0.0041218 ,2.7416074,0.036152,-0.0068628,-0.6754471,0.0014703,3.9979563,-0.01149 58,-0.0054062,0.1002773,0.0069297,-3.6983853,-0.0053293,-2.1944098,0.6 836123,0.0089908,7.6070776,0.3760372,-0.0056013,-0.0761656,-4.7083741, 0.00126,1.0320918,-0.0002266,0.0175898,-0.0118254,-0.0008178,-5.294689 5,-0.0064559,-0.2069774,-0.000016,-0.1871525,-0.9105633,-0.0095014,-15 .6368879,-3.7880632,-2.3637997,-1.5848421,0.8685731,0.4144168,-0.67919 99,-2.0053624,-3.0688868,-4.5511371,0.3245054,1.2652666,-1.5309633,1.2 426184,0.5827434,0.8811221,-1.4099542,-2.1625244,1.3940171,-3.7761233, 2.3649049,-1.5870158,0.8619508,-0.4113879,-0.6743167,2.0052343,-3.0710 223,4.5730142,-0.3188523,1.2643469,1.5312857,1.2352066,-0.5791764,0.88 28502,-1.4046941,2.1632485,1.3791946|HyperPolar=35.8687742,-0.0177416, -26.0644182,0.0874321,-6.9601318,-0.0063571,8.1831777,-10.799851,-0.04 13674,-50.6008156|PG=C01 [X(C2H3Cl1O1)]|NImag=1||0.54691005,0.00012360 ,0.20000054,-0.06459787,0.00011840,1.00833359,-0.10719010,-0.00001942, 0.00574675,0.07868760,-0.00001628,-0.06140992,-0.00024368,0.00001591,0 .02154332,0.01461643,-0.00020998,-0.80918553,0.00217561,0.00024493,0.8 9554771,-0.23669553,-0.00010503,0.08394943,0.01625958,-0.00000530,0.01 414943,0.24335854,-0.00014209,-0.06049421,0.00009620,0.00000968,0.0210 5149,-0.00001937,0.00013357,0.02034026,0.09208062,0.00007694,-0.100796 24,0.03357753,0.00000562,-0.04103904,-0.10855377,-0.00007453,0.1352585 9,-0.17408128,-0.00001357,-0.01589794,0.00974414,0.00000077,-0.0293413 3,-0.01899108,0.00000975,-0.01401708,0.47095026,0.00000273,-0.08394706 ,0.00004901,0.00000087,0.01628427,-0.00000721,-0.00002923,0.02178494,- 0.00001419,0.00015133,0.55070962,-0.04396840,0.00002960,-0.07374005,-0 .03074221,-0.00000509,-0.04223519,0.01406261,-0.00000534,0.00460889,-0 .02300754,-0.00024800,0.34581139,0.00567804,-0.00002782,-0.02082658,-0 .00284805,0.00000514,-0.00236357,0.00198833,0.00000101,-0.00025563,-0. 03673550,0.00000973,0.02093313,0.03100986,0.00000651,0.00087698,-0.000 02433,-0.00000506,0.00102022,0.00000023,-0.00000219,-0.00045534,0.0000 0324,0.00001955,-0.03485771,-0.00010822,-0.00003319,0.02200820,0.01613 191,-0.00003523,-0.03565510,-0.01143806,0.00000180,-0.00260443,-0.0009 0019,0.00000299,0.00309630,0.02074810,-0.00012674,-0.12766688,-0.02769 627,0.00021882,0.20725013,-0.01734079,-0.02418354,0.00584919,0.0026823 5,0.00308273,0.00038006,-0.00296676,0.00267608,-0.00142164,-0.12567710 ,-0.12675658,0.03154088,0.00045428,-0.00046428,0.00157193,0.13156563,0 .00169302,0.00249363,-0.00029702,0.00018625,0.00075229,-0.00025203,0.0 0044864,-0.00111241,-0.00014532,-0.12070998,-0.23465725,0.05112450,0.0 0305797,0.00571941,-0.00243341,0.13051987,0.24698186,-0.00714570,-0.01 318666,0.00554442,0.00034427,0.00162996,-0.00024157,-0.00135718,0.0008 8712,-0.00056739,0.03094138,0.05051915,-0.05351121,0.01511822,0.018811 21,-0.02222229,-0.03381143,-0.05335751,0.06696132,-0.01728039,0.024225 78,0.00577701,0.00266448,-0.00308297,0.00038338,-0.00295307,-0.0026880 1,-0.00141003,-0.12520945,0.12662115,0.03118153,0.00045305,0.00047866, 0.00158257,0.01128239,-0.01519577,-0.00408956,0.13104299,-0.00166750,0 .00248005,0.00030144,-0.00018822,0.00075833,0.00024344,-0.00044046,-0. 00111474,0.00014825,0.12054216,-0.23531682,-0.05078745,-0.00301284,0.0 0568825,0.00237176,0.01512572,-0.02017754,-0.00530327,-0.13035885,0.24 768248,-0.00711699,0.01320693,0.00549892,0.00033610,-0.00163353,-0.000 24194,-0.00135032,-0.00088706,-0.00056111,0.03057440,-0.05017201,-0.05 326695,0.01509071,-0.01890095,-0.02219774,-0.00410898,0.00536080,0.004 03671,-0.03342491,0.05302583,0.06673212||0.00004609,-0.00014955,0.0000 5008,-0.00001633,0.00005255,-0.00003762,0.00000818,0.00004996,-0.00000 625,-0.00007522,0.00004736,-0.00004072,-0.00000929,0.00000084,0.000036 51,0.00003123,-0.00000689,0.00000204,0.00001535,0.00000572,-0.00000405 |||@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 6 minutes 16.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 07:55:42 2010.