Entering Gaussian System, Link 0=g03 Input=a0003.gjf Output=a0003.log Initial command: l1.exe .\gxx.inp a0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3352. 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 10-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; ------------------ 2-Chloro-1-ethanol ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06709 -0.27637 0.76783 C 0.4547 -0.24066 0.80016 H -1.4623 0.74771 0.85083 H -1.40734 -0.83831 1.64613 Cl 1.10503 0.72298 -0.60592 H 0.87353 -1.24343 0.70204 H 0.83013 0.23747 1.70746 O -1.58057 -0.95444 -0.35867 H -1.30061 -0.45634 -1.14432 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 -1.067091 -0.276374 0.767825 2 6 0 0.454701 -0.240662 0.800159 3 1 0 -1.462301 0.747710 0.850826 4 1 0 -1.407342 -0.838312 1.646134 5 17 0 1.105029 0.722980 -0.605922 6 1 0 0.873527 -1.243434 0.702044 7 1 0 0.830130 0.237472 1.707465 8 8 0 -1.580569 -0.954442 -0.358674 9 1 0 -1.300610 -0.456338 -1.144321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522554 0.000000 3 H 1.100831 2.157393 0.000000 4 H 1.096801 2.130743 1.775106 0.000000 5 Cl 2.757533 1.824444 2.951932 3.717713 0.000000 6 H 2.169223 1.091143 3.072927 2.501558 2.373004 7 H 2.178625 1.092136 2.499882 2.483416 2.379715 8 O 1.411537 2.448408 2.091459 2.015625 3.176053 9 H 1.934741 2.628429 2.335913 2.818499 2.732721 6 7 8 9 6 H 0.000000 7 H 1.790486 0.000000 8 O 2.689094 3.391321 0.000000 9 H 2.958962 3.626860 0.971456 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220730 0.444161 0.342285 2 6 0 -0.088903 0.903602 -0.283770 3 1 0 1.104355 0.377724 1.434930 4 1 0 1.978318 1.209054 0.132593 5 17 0 -1.421622 -0.293246 0.062654 6 1 0 -0.006131 0.961500 -1.370228 7 1 0 -0.417319 1.863379 0.120872 8 8 0 1.708011 -0.758014 -0.214282 9 1 0 1.053306 -1.448946 -0.020117 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7576286 3.3987071 2.9063996 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.306845708539 0.839343165477 0.646825698825 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 2.306845708539 0.839343165477 0.646825698825 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 2.306845708539 0.839343165477 0.646825698825 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.306845708539 0.839343165477 0.646825698825 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.168003175542 1.707560991126 -0.536247722599 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.168003175542 1.707560991126 -0.536247722599 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.168003175542 1.707560991126 -0.536247722599 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.168003175542 1.707560991126 -0.536247722599 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 2.086928820981 0.713794122466 2.711623915772 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 2.086928820981 0.713794122466 2.711623915772 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 3.738479808343 2.284780850900 0.250564679309 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 3.738479808343 2.284780850900 0.250564679309 0.1612777588D+00 0.1000000000D+01 Atom Cl5 Shell 13 S 6 bf 35 - 35 -2.686476988260 -0.554153976063 0.118398207372 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 14 SP 6 bf 36 - 39 -2.686476988260 -0.554153976063 0.118398207372 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 15 SP 3 bf 40 - 43 -2.686476988260 -0.554153976063 0.118398207372 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 16 SP 1 bf 44 - 47 -2.686476988260 -0.554153976063 0.118398207372 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl5 Shell 17 D 1 bf 48 - 53 -2.686476988260 -0.554153976063 0.118398207372 0.7500000000D+00 0.1000000000D+01 Atom H6 Shell 18 S 3 bf 54 - 54 -0.011586517513 1.816970789248 -2.589355492957 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 19 S 1 bf 55 - 55 -0.011586517513 1.816970789248 -2.589355492957 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 20 S 3 bf 56 - 56 -0.788617843741 3.521275301704 0.228414168404 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 21 S 1 bf 57 - 57 -0.788617843741 3.521275301704 0.228414168404 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 22 S 6 bf 58 - 58 3.227673729602 -1.432439555039 -0.404933730750 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 O8 Shell 23 SP 3 bf 59 - 62 3.227673729602 -1.432439555039 -0.404933730750 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 O8 Shell 24 SP 1 bf 63 - 66 3.227673729602 -1.432439555039 -0.404933730750 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 25 D 1 bf 67 - 72 3.227673729602 -1.432439555039 -0.404933730750 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 26 S 3 bf 73 - 73 1.990459497554 -2.738111970541 -0.038014807202 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 27 S 1 bf 74 - 74 1.990459497554 -2.738111970541 -0.038014807202 0.1612777588D+00 0.1000000000D+01 There are 74 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. 74 basis functions, 156 primitive gaussians, 74 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.8045803003 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4598361. 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) = -614.631248403 A.U. after 14 cycles Convg = 0.2316D-08 -V/T = 2.0046 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 74 NOA= 21 NOB= 21 NVA= 53 NVB= 53 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4283105. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 11 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.52D-15 Conv= 1.00D-12. Inverted reduced A of dimension 149 with in-core refinement. Isotropic polarizability for W= 0.000000 34.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54168 -19.15251 -10.25345 -10.25014 -9.45827 Alpha occ. eigenvalues -- -7.22199 -7.21265 -7.21226 -1.02883 -0.85690 Alpha occ. eigenvalues -- -0.73888 -0.62736 -0.52392 -0.47824 -0.45771 Alpha occ. eigenvalues -- -0.42548 -0.39460 -0.34325 -0.31178 -0.30472 Alpha occ. eigenvalues -- -0.27877 Alpha virt. eigenvalues -- 0.01690 0.07979 0.10628 0.13161 0.14448 Alpha virt. eigenvalues -- 0.16088 0.21084 0.21390 0.40061 0.44411 Alpha virt. eigenvalues -- 0.45734 0.48760 0.51451 0.53988 0.56048 Alpha virt. eigenvalues -- 0.57460 0.65508 0.65853 0.78590 0.83611 Alpha virt. eigenvalues -- 0.84024 0.85138 0.87730 0.89105 0.89913 Alpha virt. eigenvalues -- 0.94168 0.96578 0.97455 1.02088 1.06794 Alpha virt. eigenvalues -- 1.10791 1.21143 1.38469 1.49309 1.52205 Alpha virt. eigenvalues -- 1.57265 1.72018 1.79486 1.89802 1.92327 Alpha virt. eigenvalues -- 2.06273 2.12994 2.15699 2.23934 2.35516 Alpha virt. eigenvalues -- 2.38173 2.49063 2.62594 2.81397 3.73665 Alpha virt. eigenvalues -- 4.09895 4.28688 4.37737 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.54168 -19.15251 -10.25345 -10.25014 -9.45827 1 1 C 1S 0.00000 0.00000 0.03405 0.99244 -0.00007 2 2S 0.00001 0.00024 0.00140 0.04933 -0.00044 3 2PX 0.00003 0.00015 0.00007 0.00004 0.00009 4 2PY 0.00000 -0.00029 -0.00002 -0.00042 0.00011 5 2PZ 0.00000 -0.00019 0.00006 -0.00034 0.00000 6 3S 0.00003 -0.00144 0.00389 -0.01711 0.00199 7 3PX 0.00004 -0.00084 -0.00180 0.00128 -0.00165 8 3PY -0.00005 0.00076 0.00061 -0.00064 -0.00037 9 3PZ 0.00003 0.00058 -0.00077 0.00086 -0.00033 10 4XX -0.00003 0.00006 -0.00060 -0.00896 0.00004 11 4YY -0.00001 0.00016 -0.00049 -0.00875 -0.00012 12 4ZZ -0.00002 0.00006 -0.00048 -0.00889 -0.00010 13 4XY 0.00000 -0.00010 0.00009 -0.00002 0.00002 14 4XZ 0.00000 -0.00002 -0.00012 -0.00011 0.00008 15 4YZ 0.00000 0.00009 0.00003 0.00006 -0.00003 16 2 C 1S -0.00001 0.00002 0.99243 -0.03430 -0.00001 17 2S 0.00002 0.00016 0.04973 -0.00201 0.00065 18 2PX -0.00006 0.00002 -0.00052 -0.00008 0.00034 19 2PY -0.00004 -0.00004 -0.00043 0.00007 0.00033 20 2PZ 0.00001 0.00003 0.00014 -0.00005 -0.00012 21 3S 0.00018 -0.00044 -0.01721 0.00547 -0.00088 22 3PX 0.00005 -0.00007 -0.00006 0.00233 -0.00160 23 3PY 0.00001 0.00023 0.00105 -0.00078 -0.00039 24 3PZ -0.00001 -0.00033 -0.00055 0.00089 -0.00008 25 4XX -0.00002 0.00001 -0.00911 -0.00002 -0.00047 26 4YY -0.00002 -0.00001 -0.00900 0.00013 -0.00033 27 4ZZ -0.00002 0.00002 -0.00890 0.00014 0.00004 28 4XY -0.00001 0.00004 -0.00012 0.00005 -0.00042 29 4XZ 0.00001 -0.00003 -0.00001 -0.00011 0.00007 30 4YZ 0.00000 0.00000 0.00008 0.00005 0.00021 31 3 H 1S 0.00001 0.00002 -0.00015 -0.00001 -0.00027 32 2S -0.00007 -0.00009 0.00007 0.00260 0.00025 33 4 H 1S 0.00000 0.00012 -0.00015 0.00002 0.00004 34 2S 0.00000 0.00018 0.00002 0.00282 0.00047 35 5 Cl 1S 0.99600 0.00000 -0.00001 0.00000 -0.28466 36 2S 0.01517 -0.00002 -0.00003 -0.00005 1.02225 37 2PX 0.00004 0.00000 -0.00001 0.00002 0.00409 38 2PY 0.00003 -0.00001 -0.00001 0.00001 0.00341 39 2PZ -0.00001 0.00000 0.00000 0.00000 -0.00096 40 3S -0.02103 -0.00007 0.00002 -0.00008 0.07427 41 3PX -0.00004 0.00000 0.00021 -0.00017 0.00103 42 3PY -0.00002 0.00004 0.00017 -0.00008 0.00061 43 3PZ 0.00001 -0.00001 -0.00004 0.00000 -0.00015 44 4S 0.00160 0.00035 0.00295 0.00031 -0.01398 45 4PX 0.00004 0.00022 0.00141 0.00020 -0.00182 46 4PY 0.00001 0.00000 0.00113 0.00013 -0.00109 47 4PZ 0.00000 0.00002 -0.00031 -0.00001 0.00029 48 5XX 0.00755 0.00002 -0.00009 -0.00007 -0.01627 49 5YY 0.00755 -0.00003 -0.00016 -0.00010 -0.01630 50 5ZZ 0.00756 -0.00005 -0.00016 -0.00013 -0.01650 51 5XY -0.00001 0.00001 0.00004 -0.00003 0.00030 52 5XZ 0.00000 0.00000 -0.00001 0.00004 -0.00010 53 5YZ 0.00000 0.00001 0.00002 -0.00004 -0.00007 54 6 H 1S -0.00002 0.00003 0.00000 -0.00021 -0.00009 55 2S -0.00009 -0.00016 0.00261 -0.00005 0.00099 56 7 H 1S -0.00002 0.00004 -0.00004 -0.00014 -0.00010 57 2S -0.00006 -0.00011 0.00254 -0.00005 0.00086 58 8 O 1S 0.00000 0.99279 -0.00006 -0.00013 0.00005 59 2S 0.00002 0.02600 -0.00026 -0.00027 0.00019 60 2PX -0.00001 -0.00089 0.00007 0.00002 0.00002 61 2PY 0.00001 0.00004 -0.00004 -0.00015 -0.00009 62 2PZ 0.00000 0.00051 0.00000 -0.00004 0.00003 63 3S -0.00008 0.01153 0.00081 0.00261 -0.00137 64 3PX 0.00003 -0.00005 -0.00020 -0.00012 0.00030 65 3PY -0.00005 0.00039 -0.00002 0.00046 0.00043 66 3PZ -0.00001 0.00012 0.00004 -0.00001 -0.00015 67 4XX 0.00000 -0.00799 -0.00011 -0.00020 0.00017 68 4YY 0.00002 -0.00800 -0.00018 -0.00063 0.00014 69 4ZZ 0.00002 -0.00797 -0.00023 -0.00021 0.00008 70 4XY 0.00001 0.00002 -0.00004 0.00020 -0.00001 71 4XZ 0.00000 0.00004 0.00006 0.00009 0.00004 72 4YZ -0.00001 -0.00003 0.00002 -0.00031 0.00006 73 9 H 1S 0.00000 0.00041 -0.00009 0.00003 -0.00007 74 2S -0.00006 -0.00120 -0.00026 0.00035 0.00133 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -7.22199 -7.21265 -7.21226 -1.02883 -0.85690 1 1 C 1S -0.00012 -0.00002 -0.00002 -0.07978 -0.03543 2 2S -0.00069 -0.00012 -0.00016 0.15087 0.06808 3 2PX -0.00006 -0.00003 0.00010 0.02732 -0.05426 4 2PY 0.00008 0.00012 -0.00003 -0.09142 0.03248 5 2PZ -0.00004 0.00006 0.00001 -0.04238 -0.00667 6 3S 0.00374 -0.00055 0.00067 0.06389 0.04613 7 3PX -0.00208 -0.00096 -0.00087 -0.00312 -0.00751 8 3PY -0.00055 -0.00037 -0.00052 -0.00158 0.00544 9 3PZ -0.00019 0.00031 -0.00048 0.00375 0.00154 10 4XX 0.00012 0.00014 0.00005 -0.00597 0.00525 11 4YY -0.00019 -0.00012 -0.00001 0.01364 -0.00543 12 4ZZ -0.00016 -0.00005 0.00002 -0.00424 -0.00042 13 4XY 0.00005 0.00015 -0.00001 -0.00732 0.00066 14 4XZ 0.00004 0.00002 -0.00003 -0.00416 0.00375 15 4YZ 0.00004 -0.00003 0.00004 0.01080 -0.00345 16 2 C 1S 0.00020 0.00000 0.00001 -0.02065 -0.11335 17 2S 0.00225 -0.00002 0.00010 0.03891 0.21422 18 2PX 0.00052 -0.00010 -0.00007 0.01896 -0.04717 19 2PY 0.00043 -0.00013 0.00003 -0.01560 -0.04738 20 2PZ -0.00015 -0.00001 0.00002 0.00629 0.01868 21 3S -0.00497 0.00062 -0.00077 0.02292 0.20285 22 3PX -0.00023 0.00028 -0.00008 0.00471 -0.01935 23 3PY 0.00143 0.00059 0.00019 -0.00280 -0.01500 24 3PZ -0.00071 -0.00006 -0.00045 -0.00154 0.00556 25 4XX -0.00085 0.00023 -0.00003 0.00345 0.00268 26 4YY -0.00061 -0.00019 0.00005 0.00050 0.00232 27 4ZZ 0.00037 -0.00001 -0.00003 -0.00031 -0.00300 28 4XY -0.00124 0.00003 0.00009 -0.00253 0.00799 29 4XZ 0.00029 -0.00003 0.00015 0.00166 -0.00255 30 4YZ 0.00047 0.00017 0.00016 -0.00106 -0.00166 31 3 H 1S -0.00030 -0.00019 -0.00027 0.02615 0.01988 32 2S -0.00012 0.00040 0.00088 -0.00092 0.00005 33 4 H 1S 0.00005 0.00010 0.00005 0.02727 0.01578 34 2S 0.00011 0.00054 0.00031 0.00452 0.00293 35 5 Cl 1S 0.00164 0.00009 0.00001 0.00340 0.06685 36 2S -0.00598 -0.00027 -0.00003 -0.01605 -0.30113 37 2PX 0.71940 0.67834 -0.06258 -0.00473 -0.03380 38 2PY 0.65245 -0.66074 0.34575 -0.00188 -0.02892 39 2PZ -0.19486 0.29233 0.92674 0.00058 0.00787 40 3S 0.00017 0.00020 -0.00002 0.02705 0.59668 41 3PX 0.02204 0.01966 -0.00176 0.00991 0.08008 42 3PY 0.01980 -0.01890 0.00990 0.00463 0.06854 43 3PZ -0.00585 0.00834 0.02639 -0.00134 -0.01873 44 4S 0.00029 -0.00050 0.00015 0.01644 0.21107 45 4PX -0.00597 -0.00593 0.00056 0.00666 0.00508 46 4PY -0.00521 0.00542 -0.00272 -0.00089 0.00212 47 4PZ 0.00147 -0.00237 -0.00733 -0.00016 -0.00007 48 5XX 0.00067 0.00040 -0.00003 0.00197 0.00671 49 5YY 0.00046 -0.00013 0.00015 -0.00098 0.00154 50 5ZZ -0.00009 0.00011 -0.00010 -0.00236 -0.01473 51 5XY 0.00083 -0.00001 0.00010 0.00165 0.02223 52 5XZ -0.00026 0.00002 0.00025 -0.00061 -0.00612 53 5YZ -0.00018 0.00011 0.00019 -0.00039 -0.00580 54 6 H 1S 0.00014 0.00001 0.00011 0.00864 0.05613 55 2S 0.00130 -0.00037 -0.00117 -0.00023 0.00020 56 7 H 1S 0.00009 0.00005 -0.00005 0.00612 0.05783 57 2S 0.00112 -0.00110 0.00085 -0.00093 0.00140 58 8 O 1S -0.00005 0.00000 0.00003 -0.19953 0.03595 59 2S -0.00019 0.00001 0.00016 0.44289 -0.08094 60 2PX 0.00011 0.00008 -0.00009 -0.09946 0.00623 61 2PY -0.00003 -0.00016 0.00005 0.02139 0.01950 62 2PZ 0.00004 0.00003 -0.00002 0.05824 -0.00725 63 3S 0.00034 -0.00053 -0.00063 0.42446 -0.09025 64 3PX -0.00013 -0.00004 0.00047 -0.04927 0.00437 65 3PY -0.00003 0.00103 -0.00036 0.00890 0.00912 66 3PZ -0.00020 -0.00010 -0.00002 0.02784 -0.00320 67 4XX -0.00010 0.00008 0.00003 0.00699 0.00013 68 4YY -0.00016 0.00004 0.00010 0.01160 -0.00070 69 4ZZ -0.00028 -0.00007 0.00015 -0.00594 0.00111 70 4XY 0.00000 -0.00009 0.00004 0.00641 -0.00384 71 4XZ 0.00006 0.00000 0.00003 -0.00932 0.00077 72 4YZ 0.00004 0.00008 -0.00001 0.00235 0.00118 73 9 H 1S -0.00003 -0.00010 0.00020 0.12503 -0.02596 74 2S -0.00012 0.00196 -0.00065 -0.00433 -0.00077 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.73888 -0.62736 -0.52392 -0.47824 -0.45771 1 1 C 1S 0.13110 0.10995 0.02652 0.01860 -0.01167 2 2S -0.26335 -0.22696 -0.04973 -0.04027 0.02560 3 2PX 0.04723 -0.12088 0.18357 0.20251 0.01256 4 2PY -0.08102 0.00753 -0.07341 0.12347 0.30404 5 2PZ 0.01122 -0.06539 -0.24227 0.10985 -0.11648 6 3S -0.22008 -0.22948 -0.07160 -0.04191 0.02382 7 3PX 0.01391 -0.02284 0.08135 0.09232 0.01162 8 3PY -0.03032 -0.00756 -0.01394 0.06298 0.12995 9 3PZ -0.00674 -0.02708 -0.09675 0.02750 -0.04738 10 4XX -0.00229 0.00709 0.00273 0.00279 0.00342 11 4YY 0.00879 0.00326 0.00796 0.00554 -0.00194 12 4ZZ 0.00010 -0.00082 -0.00704 -0.00066 -0.00217 13 4XY -0.00170 -0.00629 -0.00849 -0.00103 0.01781 14 4XZ -0.00228 0.01018 -0.00457 -0.00943 0.00688 15 4YZ 0.00592 -0.00126 0.01002 -0.00470 -0.01199 16 2 C 1S 0.10582 -0.11877 -0.01055 0.00256 0.01274 17 2S -0.20989 0.23892 0.01971 -0.00872 -0.02343 18 2PX -0.11455 -0.06187 -0.03048 -0.16451 0.22525 19 2PY -0.03789 0.08272 0.00813 0.31167 0.03005 20 2PZ -0.01909 -0.07913 -0.20540 0.09638 -0.11530 21 3S -0.18609 0.27821 0.04323 -0.00588 -0.06899 22 3PX -0.02465 -0.02210 -0.00895 -0.07142 0.11892 23 3PY -0.01572 0.02136 -0.00164 0.14432 0.02031 24 3PZ -0.00178 -0.02468 -0.08532 0.05596 -0.06743 25 4XX 0.00068 -0.01243 0.00047 -0.00027 0.00100 26 4YY 0.00419 0.00159 -0.00332 0.00724 -0.01022 27 4ZZ -0.00247 0.00465 0.00479 -0.00332 0.00510 28 4XY 0.00950 -0.00169 0.00134 -0.00320 -0.00177 29 4XZ -0.00544 -0.00615 -0.00541 -0.00547 0.00553 30 4YZ -0.00144 0.00559 0.00239 0.01164 0.00177 31 3 H 1S -0.08107 -0.10660 -0.15330 0.02691 -0.06488 32 2S -0.01442 -0.03649 -0.08771 0.03523 -0.05010 33 4 H 1S -0.09640 -0.11238 0.03532 0.09812 0.16015 34 2S -0.02162 -0.04415 0.01855 0.06532 0.11307 35 5 Cl 1S 0.04365 -0.02549 0.00273 0.00538 0.01273 36 2S -0.19708 0.11512 -0.01161 -0.02410 -0.05958 37 2PX 0.01151 -0.02928 0.01711 0.06419 0.07230 38 2PY 0.00877 -0.03545 -0.00331 -0.02594 0.09154 39 2PZ -0.00049 0.01579 0.02765 -0.02129 0.00041 40 3S 0.40245 -0.24223 0.02809 0.05364 0.12163 41 3PX -0.02576 0.06916 -0.04162 -0.15868 -0.18113 42 3PY -0.01880 0.08458 0.00794 0.06369 -0.22845 43 3PZ 0.00077 -0.03746 -0.06767 0.05259 -0.00041 44 4S 0.18703 -0.14120 0.00507 0.03483 0.12817 45 4PX 0.00013 0.01096 -0.02148 -0.06262 -0.04674 46 4PY -0.00359 0.01363 0.00464 0.03171 -0.07037 47 4PZ -0.00083 -0.00973 -0.02509 0.01875 -0.00913 48 5XX -0.00696 0.00478 -0.00582 -0.02085 -0.00892 49 5YY -0.00412 0.00941 0.00158 0.01640 -0.01360 50 5ZZ -0.00428 -0.00074 0.00444 0.00084 0.00704 51 5XY -0.00216 0.01130 -0.00050 -0.00173 -0.02121 52 5XZ -0.00059 -0.00586 -0.00842 0.00721 -0.00016 53 5YZ -0.00070 -0.00510 -0.00679 0.00267 0.00212 54 6 H 1S -0.06816 0.12756 0.11521 -0.05443 0.06665 55 2S -0.01437 0.04593 0.06687 -0.02673 0.04813 56 7 H 1S -0.07457 0.12148 -0.02176 0.20505 -0.06404 57 2S -0.01548 0.04756 -0.01403 0.13803 -0.03650 58 8 O 1S -0.05108 -0.02859 -0.02946 -0.03816 0.00247 59 2S 0.11777 0.06375 0.06848 0.08219 -0.01149 60 2PX -0.01971 -0.05578 0.14075 0.19304 -0.03545 61 2PY -0.11631 -0.20149 0.32052 -0.06128 -0.24693 62 2PZ -0.00698 -0.05325 -0.05975 0.00650 -0.14962 63 3S 0.13828 0.09601 0.10017 0.15282 0.00080 64 3PX -0.00956 -0.02971 0.07665 0.11412 -0.02339 65 3PY -0.05588 -0.09785 0.15786 -0.03758 -0.12878 66 3PZ -0.00387 -0.02564 -0.03959 0.00941 -0.08669 67 4XX 0.00279 0.00619 -0.01184 -0.01694 0.00372 68 4YY -0.00231 -0.00363 0.00348 0.00375 0.00658 69 4ZZ -0.00190 -0.00526 -0.00278 0.00162 -0.00901 70 4XY 0.01169 0.01287 -0.01500 0.00910 0.01361 71 4XZ -0.00035 0.00083 0.00913 0.00432 0.00643 72 4YZ -0.00608 -0.00953 0.00614 0.00002 -0.00863 73 9 H 1S 0.07745 0.10544 -0.16971 -0.02347 0.10585 74 2S 0.01828 0.03779 -0.09505 -0.01178 0.08221 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.42548 -0.39460 -0.34325 -0.31178 -0.30472 1 1 C 1S 0.00750 0.00564 0.01700 0.01996 0.00081 2 2S -0.00959 -0.01235 -0.03634 -0.04449 -0.00454 3 2PX -0.15619 0.08837 -0.20534 0.14930 0.01994 4 2PY 0.02955 0.20801 -0.00638 0.00025 0.00705 5 2PZ -0.25744 -0.00414 0.16497 -0.03742 -0.00543 6 3S -0.04858 -0.02758 -0.06760 -0.10598 0.00471 7 3PX -0.05478 0.07290 -0.03507 0.06299 0.01250 8 3PY 0.01272 0.09268 -0.02305 -0.04814 -0.02899 9 3PZ -0.11554 -0.01207 0.05602 0.01420 -0.03444 10 4XX 0.00901 0.01264 0.00486 0.00447 -0.00045 11 4YY 0.00036 -0.00824 -0.02058 0.00967 -0.00028 12 4ZZ -0.01376 -0.00207 0.01740 -0.01178 0.00184 13 4XY -0.00824 0.01565 -0.01741 0.00220 0.00310 14 4XZ -0.00070 -0.00294 -0.00034 -0.00117 0.00264 15 4YZ 0.00779 -0.00405 -0.00219 -0.00435 -0.00312 16 2 C 1S -0.00868 0.00303 -0.02229 -0.00655 -0.00112 17 2S 0.01995 -0.01541 0.04413 0.01111 0.00356 18 2PX 0.12056 -0.12735 0.13943 -0.05354 0.03188 19 2PY 0.02751 -0.24118 -0.03579 0.05725 -0.07196 20 2PZ 0.33617 0.07109 -0.03602 -0.02409 -0.13336 21 3S 0.02384 0.05643 0.09885 0.04569 0.00183 22 3PX 0.06463 -0.06507 0.08381 0.02534 0.00392 23 3PY 0.00565 -0.14217 -0.02877 0.04221 0.00001 24 3PZ 0.17415 0.05218 0.02925 -0.00511 -0.02638 25 4XX 0.00618 0.01334 -0.01261 -0.01334 0.00236 26 4YY 0.00719 -0.00125 -0.00503 0.01310 -0.01563 27 4ZZ -0.01978 -0.00865 0.01140 0.00132 0.01347 28 4XY -0.00944 0.02098 -0.00350 0.00292 0.00102 29 4XZ -0.00291 -0.00125 0.00627 -0.00708 -0.01033 30 4YZ 0.00132 -0.00519 -0.00491 -0.00217 -0.01196 31 3 H 1S -0.15388 -0.02120 0.12114 -0.06768 0.00049 32 2S -0.12073 -0.01498 0.14418 -0.06884 0.02963 33 4 H 1S -0.03477 0.13292 -0.16084 0.06662 0.01610 34 2S -0.02835 0.11302 -0.16110 0.10562 0.02152 35 5 Cl 1S 0.00210 -0.00884 0.00160 -0.00049 0.00010 36 2S -0.00954 0.04395 -0.00666 0.00181 -0.00028 37 2PX -0.00134 -0.14020 0.00116 -0.18014 0.04502 38 2PY 0.00694 -0.11162 0.08432 0.15336 -0.12134 39 2PZ -0.07630 0.03820 -0.03167 -0.10471 -0.23934 40 3S 0.02093 -0.08044 0.01856 -0.00673 0.00123 41 3PX 0.00285 0.35674 -0.00311 0.46298 -0.11488 42 3PY -0.01765 0.28372 -0.21689 -0.39178 0.31126 43 3PZ 0.19121 -0.09688 0.08069 0.26776 0.61348 44 4S 0.01524 -0.13432 0.00031 0.01625 0.00214 45 4PX 0.00298 0.12037 -0.01219 0.26289 -0.06534 46 4PY -0.00452 0.10136 -0.10319 -0.21519 0.17789 47 4PZ 0.07948 -0.03809 0.04157 0.14834 0.34834 48 5XX 0.00460 0.01888 0.00361 0.00854 -0.00097 49 5YY 0.00058 0.00782 -0.01088 -0.00415 0.00134 50 5ZZ -0.00754 -0.00654 0.00478 -0.00255 0.00027 51 5XY 0.00088 0.02645 -0.00507 0.00007 0.00261 52 5XZ 0.01375 -0.00847 0.00261 0.00131 0.00460 53 5YZ 0.01401 -0.00575 0.00280 0.00308 0.00178 54 6 H 1S -0.19658 -0.06852 0.06601 0.02340 0.10844 55 2S -0.14126 -0.05277 0.09042 0.00612 0.12585 56 7 H 1S 0.08273 -0.10972 -0.04144 0.05555 -0.10127 57 2S 0.06641 -0.09731 -0.05104 0.05088 -0.13137 58 8 O 1S -0.01939 -0.02521 -0.06044 0.01317 0.00492 59 2S 0.04194 0.04938 0.12252 -0.01946 -0.00498 60 2PX -0.01647 0.18091 0.41746 0.04713 0.00388 61 2PY 0.11213 -0.13278 -0.02684 -0.00535 -0.04575 62 2PZ -0.17163 -0.16427 -0.16458 0.19718 0.05049 63 3S 0.08443 0.10913 0.27524 -0.09558 -0.04694 64 3PX -0.01357 0.11531 0.28717 0.04302 0.00938 65 3PY 0.06694 -0.08196 -0.02593 0.00024 -0.04711 66 3PZ -0.10831 -0.10633 -0.11625 0.13811 0.03590 67 4XX 0.00213 -0.01090 -0.02689 -0.00076 0.00085 68 4YY 0.00091 0.00597 -0.00409 0.00345 0.00234 69 4ZZ -0.01147 -0.00633 -0.00202 0.00988 0.00444 70 4XY -0.00801 0.00901 -0.00314 0.00333 0.00290 71 4XZ 0.00705 0.01188 0.01464 -0.00552 -0.00188 72 4YZ -0.00081 -0.00355 0.00058 -0.00025 -0.00183 73 9 H 1S -0.05045 -0.00755 -0.14141 0.02376 0.01612 74 2S -0.03959 0.01044 -0.09270 0.05581 -0.00544 21 22 23 24 25 (A)--O (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.27877 0.01690 0.07979 0.10628 0.13161 1 1 C 1S -0.00501 -0.00838 0.02639 -0.06313 -0.05396 2 2S 0.01672 0.01300 -0.02987 0.09401 0.04499 3 2PX -0.09335 0.05248 -0.00628 0.14360 -0.02787 4 2PY 0.03984 -0.03254 -0.16597 0.05736 0.04772 5 2PZ -0.14561 0.02874 -0.14217 -0.04217 0.15278 6 3S 0.02299 0.13395 -0.53355 1.01025 1.02168 7 3PX -0.00744 0.11549 0.01088 0.42976 -0.16170 8 3PY -0.02675 -0.05094 -0.42066 0.10143 0.01857 9 3PZ -0.03175 0.07231 -0.38151 -0.15164 0.13959 10 4XX 0.01359 0.01826 0.01624 -0.00359 0.00632 11 4YY 0.00845 -0.00966 -0.00938 -0.00688 0.00094 12 4ZZ -0.02425 -0.00823 0.00714 0.00540 -0.01780 13 4XY -0.01457 0.01286 0.00824 -0.00807 -0.00748 14 4XZ 0.00903 0.00212 -0.00290 0.00336 -0.01675 15 4YZ -0.01525 0.00614 -0.00737 -0.00789 0.00517 16 2 C 1S -0.02912 -0.10321 0.03599 -0.06778 0.04484 17 2S 0.06440 0.16943 -0.03351 0.09104 -0.03712 18 2PX 0.16182 -0.33393 0.03350 0.01957 -0.09345 19 2PY -0.09613 -0.27688 -0.12536 0.22114 0.12286 20 2PZ 0.08831 0.08115 0.02923 -0.11418 0.29736 21 3S 0.18193 1.08117 -0.59897 1.19913 -0.83659 22 3PX 0.09067 -0.58031 0.13009 -0.18129 -0.41950 23 3PY 0.00123 -0.47918 -0.22913 0.52141 0.48507 24 3PZ 0.05562 0.12211 0.13207 -0.31664 0.89099 25 4XX 0.00868 -0.00898 -0.00231 0.00695 -0.00249 26 4YY -0.00619 -0.00681 0.01031 -0.00626 -0.00917 27 4ZZ -0.00673 -0.00282 0.00034 -0.01585 0.02099 28 4XY 0.00300 -0.00940 -0.01569 0.00087 -0.00049 29 4XZ 0.00521 0.00155 -0.00716 0.00040 0.00560 30 4YZ -0.00115 0.00274 0.00285 -0.00027 -0.00658 31 3 H 1S -0.13542 -0.03511 0.00647 0.03107 -0.06830 32 2S -0.17891 -0.20376 0.56449 -0.10027 -0.86811 33 4 H 1S -0.00320 0.07131 0.01277 -0.06557 0.00337 34 2S -0.00514 0.11252 0.43269 -1.06107 -0.21218 35 5 Cl 1S 0.00132 -0.02219 -0.01354 0.00428 -0.00487 36 2S -0.00353 0.10759 0.03748 -0.01226 0.01029 37 2PX 0.04542 0.12125 0.04431 -0.00620 0.00520 38 2PY -0.03326 0.11137 -0.02303 -0.03152 -0.00612 39 2PZ 0.05094 -0.03592 0.01214 -0.00113 -0.01083 40 3S 0.01930 -0.22133 -0.21058 0.06517 -0.08477 41 3PX -0.11403 -0.32353 -0.12249 0.01269 -0.01750 42 3PY 0.08574 -0.29748 0.06535 0.09632 0.02246 43 3PZ -0.13213 0.09702 -0.03695 0.00066 0.04573 44 4S -0.01100 -0.62364 0.16151 -0.03129 0.09711 45 4PX -0.08618 -0.61636 -0.07367 0.06851 0.06063 46 4PY 0.05574 -0.55885 0.06206 -0.03739 -0.05287 47 4PZ -0.07800 0.16379 -0.01773 0.04331 -0.15292 48 5XX 0.00769 0.03945 0.01629 -0.01065 -0.02130 49 5YY -0.00224 0.02699 -0.02294 0.02348 0.01135 50 5ZZ -0.00048 -0.03829 -0.02102 -0.00395 -0.00453 51 5XY 0.00380 0.08735 -0.02894 -0.01885 -0.00327 52 5XZ 0.00015 -0.02683 0.00471 -0.00503 0.03608 53 5YZ 0.00153 -0.02388 0.01144 -0.01615 0.01711 54 6 H 1S -0.03822 -0.01323 -0.01702 -0.06035 0.10706 55 2S -0.09176 -0.18481 0.29453 -0.96279 1.57774 56 7 H 1S -0.05100 -0.00284 0.06205 -0.01876 -0.06458 57 2S -0.10820 -0.17388 0.63762 -0.95716 -0.84983 58 8 O 1S 0.00006 0.01004 0.08178 0.05293 0.01710 59 2S 0.00635 -0.01406 -0.12252 -0.03868 0.00122 60 2PX 0.25697 -0.00164 0.21704 0.08502 0.03960 61 2PY -0.12526 -0.04579 0.07810 0.06964 0.10042 62 2PZ 0.48449 -0.03035 -0.05830 -0.09297 -0.01274 63 3S -0.02377 -0.10532 -0.97510 -0.76083 -0.33038 64 3PX 0.20221 0.00133 0.37541 0.17204 0.10947 65 3PY -0.10708 -0.05773 0.13097 0.03069 0.11302 66 3PZ 0.37006 -0.04908 -0.10964 -0.13464 -0.07764 67 4XX -0.01514 0.00571 0.01854 0.02222 0.00914 68 4YY 0.00296 0.00544 0.02717 0.03721 0.01087 69 4ZZ 0.01790 0.00090 0.03209 0.02999 0.01553 70 4XY 0.00404 0.00214 -0.00415 0.00088 0.00238 71 4XZ -0.01333 0.00213 0.00848 0.00711 0.00084 72 4YZ -0.00489 0.00084 -0.00300 0.00259 0.00365 73 9 H 1S 0.00198 0.00907 0.10877 0.09348 0.05175 74 2S -0.00776 0.02160 1.05387 0.72679 0.41481 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.14448 0.16088 0.21084 0.21390 0.40061 1 1 C 1S -0.10989 -0.04017 -0.09594 0.04291 0.00215 2 2S 0.15209 0.05125 0.09255 -0.07713 -0.06335 3 2PX 0.08304 -0.20260 -0.23266 -0.24987 0.14520 4 2PY 0.06575 -0.28834 0.03261 0.24772 0.03643 5 2PZ 0.08973 0.22699 -0.31786 0.09688 0.05293 6 3S 1.78024 0.56567 1.84110 -0.40759 0.12331 7 3PX 0.15477 -0.66277 -1.06634 -1.07699 -0.06821 8 3PY 0.46942 -0.98368 -0.05449 1.08473 -0.24169 9 3PZ 0.39523 0.67564 -1.22903 0.53811 0.08739 10 4XX -0.00438 0.00226 -0.00721 -0.01171 0.00038 11 4YY -0.01483 -0.00206 -0.00094 0.01281 0.00264 12 4ZZ -0.00442 -0.00331 0.00192 -0.01190 -0.01157 13 4XY 0.01037 0.01228 0.01432 -0.00665 -0.00379 14 4XZ 0.00937 0.00195 -0.01643 -0.01016 0.00865 15 4YZ 0.00079 -0.01084 -0.01288 0.01875 -0.01000 16 2 C 1S 0.06882 -0.00222 0.08245 0.01068 -0.00668 17 2S -0.07138 0.00156 -0.04345 -0.00901 -0.01718 18 2PX 0.04591 0.02463 -0.24314 -0.10964 0.18000 19 2PY -0.19731 0.09842 0.05872 -0.04016 0.11499 20 2PZ -0.11709 -0.11986 -0.09381 -0.17832 -0.02871 21 3S -1.21662 0.19093 -1.66781 -0.36860 0.17613 22 3PX -0.02465 0.10457 -1.40001 -0.40134 0.10934 23 3PY -0.72730 0.49172 0.77369 -0.11639 0.11949 24 3PZ -0.53547 -0.60143 -0.44094 -0.79224 -0.04076 25 4XX 0.00410 -0.00890 0.03221 0.00095 -0.01596 26 4YY 0.00917 0.01606 -0.00861 -0.01125 -0.00278 27 4ZZ 0.00135 -0.00764 -0.00645 0.01018 -0.00332 28 4XY -0.01042 -0.00746 -0.02206 0.01257 0.00940 29 4XZ 0.00869 0.00842 0.01303 0.02618 -0.00595 30 4YZ 0.00756 -0.01752 -0.01192 0.00255 -0.00216 31 3 H 1S -0.04019 -0.03667 0.04676 -0.03765 -0.04343 32 2S -1.07744 -1.32030 0.65625 -0.27120 -0.11078 33 4 H 1S -0.03172 0.07124 0.06595 -0.00986 0.02152 34 2S -1.09166 1.34677 -0.08498 0.43645 0.04831 35 5 Cl 1S -0.00148 0.00551 -0.00689 -0.00896 -0.05747 36 2S 0.00115 -0.02015 0.01205 0.02298 0.07348 37 2PX -0.01143 -0.00372 -0.01463 0.01177 -0.15445 38 2PY 0.00872 -0.01689 0.03848 -0.01552 -0.07229 39 2PZ -0.02595 -0.00283 0.00535 -0.00726 0.04052 40 3S -0.02984 0.07197 -0.12757 -0.14643 -1.15371 41 3PX 0.03367 0.01391 0.04009 -0.03674 0.57550 42 3PY -0.03714 0.04699 -0.12083 0.05670 0.25992 43 3PZ 0.07772 0.01041 -0.02378 0.01383 -0.14712 44 4S 0.00106 0.17217 0.14501 0.06596 1.53076 45 4PX -0.02628 0.15828 0.16920 -0.01791 -0.49915 46 4PY 0.07954 0.16325 -0.07093 -0.08629 -0.16355 47 4PZ 0.07643 -0.01194 0.08824 0.13866 0.10694 48 5XX -0.00106 0.01743 -0.07295 -0.01937 -0.08315 49 5YY -0.01472 -0.00938 0.04619 0.00405 -0.11559 50 5ZZ 0.00492 0.00219 0.00310 -0.00647 -0.05363 51 5XY -0.02652 -0.03452 -0.01261 -0.01274 -0.05736 52 5XZ -0.03334 0.00601 0.01570 -0.02829 0.02852 53 5YZ -0.00826 -0.01316 -0.04312 -0.03784 0.02233 54 6 H 1S -0.00485 -0.04394 -0.05158 0.00117 -0.03580 55 2S -0.08399 -0.72637 0.05292 -0.66470 -0.13341 56 7 H 1S 0.09122 0.02013 -0.03506 -0.09193 -0.05457 57 2S 1.51874 -0.17684 -0.28578 0.26022 -0.12487 58 8 O 1S 0.01322 0.02300 0.01336 -0.05321 -0.00831 59 2S -0.03384 -0.02321 0.02001 0.05962 0.06704 60 2PX 0.06142 0.06918 0.06503 0.05030 -0.04375 61 2PY -0.07899 -0.08773 -0.17241 0.34995 -0.05956 62 2PZ -0.02252 -0.12788 0.02518 0.10112 -0.01654 63 3S -0.07467 -0.35045 -0.32757 0.79602 -0.04431 64 3PX 0.03437 0.17869 0.19777 0.02442 -0.02911 65 3PY -0.08814 -0.14878 -0.38677 0.80399 -0.07031 66 3PZ -0.05953 -0.24330 0.07288 0.25296 -0.02994 67 4XX -0.00109 0.01417 0.00720 -0.01803 0.01455 68 4YY 0.00879 0.00175 0.01925 -0.01876 0.00766 69 4ZZ -0.00148 0.01080 0.01540 -0.02304 0.01926 70 4XY -0.00412 -0.00229 -0.00128 -0.01517 0.00348 71 4XZ 0.00503 -0.00152 -0.00987 -0.00871 0.00232 72 4YZ 0.00666 0.00509 -0.01095 0.00652 0.00543 73 9 H 1S -0.00475 -0.02248 -0.03541 0.04083 -0.06648 74 2S 0.05970 -0.09844 -0.36430 0.71454 -0.21993 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.44411 0.45734 0.48760 0.51451 0.53988 1 1 C 1S 0.01924 -0.01570 0.00042 0.03331 -0.01226 2 2S -0.12314 0.03215 -0.03836 -0.19386 0.33892 3 2PX 0.17517 0.17761 0.20780 -0.37016 -0.23213 4 2PY 0.14025 -0.05100 0.01113 0.41772 -0.52262 5 2PZ 0.01865 0.07433 0.00077 0.01915 -0.51711 6 3S 0.09476 0.19968 0.06328 0.71280 -0.60925 7 3PX -0.09462 -0.32645 -0.22813 0.67901 0.59570 8 3PY -0.17004 0.00261 0.03071 -0.62928 1.16753 9 3PZ 0.22509 -0.08130 0.01897 0.12914 1.13270 10 4XX 0.04485 0.00231 0.01505 0.05753 0.04727 11 4YY -0.00449 0.00236 -0.00452 0.00768 -0.01534 12 4ZZ -0.04148 -0.00813 -0.02512 -0.01719 -0.02605 13 4XY 0.01559 0.01182 0.04412 -0.05323 0.02279 14 4XZ -0.00041 -0.02297 0.00184 0.05137 0.04447 15 4YZ 0.00464 -0.00967 -0.01265 0.01552 0.00874 16 2 C 1S -0.02472 0.00877 -0.00056 0.00168 0.00759 17 2S 0.26777 -0.07491 0.02792 0.10024 -0.08334 18 2PX 0.08479 -0.09641 -0.04711 0.47117 0.29482 19 2PY 0.02476 -0.07935 -0.02431 -0.23848 0.34062 20 2PZ -0.04171 -0.02012 -0.07380 0.35892 -0.02494 21 3S -0.71103 -0.04087 -0.34966 0.21096 0.62731 22 3PX 0.33381 -0.04107 0.13558 -0.68372 -0.43322 23 3PY 0.26291 0.09126 0.25679 0.44226 -1.00792 24 3PZ -0.06225 -0.00727 0.01154 -0.61029 0.07664 25 4XX -0.05820 -0.00661 -0.03148 0.05803 0.00827 26 4YY -0.02322 -0.00063 0.00774 -0.01576 -0.03698 27 4ZZ 0.06504 0.01000 0.00844 -0.01763 0.02371 28 4XY -0.06922 0.04798 -0.02042 -0.01403 -0.06022 29 4XZ 0.01779 -0.02068 -0.01217 0.05007 0.04190 30 4YZ 0.02182 -0.01464 0.01893 -0.00880 0.01246 31 3 H 1S -0.15122 -0.04781 -0.07098 -0.07256 -0.27883 32 2S -0.09656 -0.12702 0.03057 -0.05455 -0.17160 33 4 H 1S 0.14264 0.04714 0.13561 -0.08264 -0.02763 34 2S -0.08170 -0.03247 -0.15770 0.00081 -0.23500 35 5 Cl 1S -0.02186 0.00961 -0.01541 -0.00157 0.00340 36 2S -0.00957 0.00154 0.00475 -0.00090 -0.00976 37 2PX 0.11654 0.02419 0.20052 0.04169 -0.00819 38 2PY 0.20003 -0.03632 -0.18412 -0.03604 -0.02332 39 2PZ 0.04322 0.28130 -0.04109 0.04178 0.02971 40 3S -0.52918 0.22450 -0.34863 -0.03797 0.07090 41 3PX -0.47091 -0.07228 -0.78692 -0.18314 -0.02218 42 3PY -0.79837 0.15560 0.71183 0.14630 0.06312 43 3PZ -0.15268 -1.08734 0.16548 -0.17513 -0.11354 44 4S 1.20407 -0.37657 0.69737 0.01874 -0.51680 45 4PX 0.88841 -0.02554 1.05965 0.35789 -0.16274 46 4PY 1.24872 -0.24939 -0.64651 -0.30768 -0.29917 47 4PZ 0.01656 1.17926 -0.26203 0.35858 0.25565 48 5XX -0.07628 0.05849 -0.07842 -0.16431 -0.17108 49 5YY -0.12537 0.03099 -0.02285 0.10729 0.02393 50 5ZZ 0.02683 -0.01005 0.00908 0.04098 0.09953 51 5XY -0.16521 0.07181 -0.03223 -0.03002 -0.07703 52 5XZ 0.06766 -0.02429 0.04677 -0.06321 -0.02760 53 5YZ 0.05630 -0.02799 0.02842 -0.10922 0.00189 54 6 H 1S 0.11617 0.11215 0.00909 -0.15374 0.17852 55 2S -0.25355 0.13834 -0.07801 -0.10305 0.07673 56 7 H 1S -0.01857 -0.05864 0.08205 -0.07315 -0.00021 57 2S -0.21379 0.04609 -0.04890 0.01694 0.21735 58 8 O 1S -0.01110 0.00541 -0.02186 -0.00890 -0.00254 59 2S 0.03878 0.01508 0.02957 0.11191 -0.14837 60 2PX 0.00108 -0.00092 0.07794 -0.14393 0.06766 61 2PY 0.02070 -0.01606 -0.14213 0.11980 -0.12483 62 2PZ -0.03149 -0.04720 0.00976 -0.02244 -0.11029 63 3S 0.05463 -0.06841 0.34146 -0.40930 0.79780 64 3PX -0.02985 0.08371 -0.13641 -0.06389 -0.23572 65 3PY 0.04796 0.00025 -0.01934 -0.10702 0.18043 66 3PZ -0.01873 0.02152 0.03756 -0.10753 0.01887 67 4XX 0.01227 -0.00222 0.01138 0.04469 -0.03734 68 4YY -0.00788 0.02247 -0.01553 -0.03770 0.01775 69 4ZZ 0.00148 0.01360 -0.00724 0.03114 -0.06764 70 4XY 0.01294 0.00216 -0.01216 0.03867 -0.05833 71 4XZ 0.00156 -0.00999 -0.00232 0.01775 -0.00622 72 4YZ 0.00441 0.00826 0.01664 -0.03254 0.05193 73 9 H 1S 0.00577 0.02852 -0.11578 0.04876 -0.10795 74 2S -0.14543 0.01939 -0.48075 -0.23835 0.23991 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.56048 0.57460 0.65508 0.65853 0.78590 1 1 C 1S -0.00006 -0.00554 -0.02950 -0.02268 0.01658 2 2S 0.04092 -0.05794 0.11722 0.14043 -0.10849 3 2PX 0.41579 -0.16259 -0.19458 -0.49746 -0.13014 4 2PY -0.37636 0.31043 0.37466 -0.20980 -0.20469 5 2PZ -0.07920 0.06638 -0.54601 0.25845 0.44477 6 3S 0.44095 0.23240 -0.55592 -0.56202 0.35626 7 3PX -0.71257 0.26954 0.55562 1.65474 0.28024 8 3PY 0.14358 -0.86708 -1.01231 0.45471 0.33037 9 3PZ -0.05668 -0.63231 1.60299 -0.49058 -0.94306 10 4XX 0.04435 0.00984 -0.02944 -0.04229 0.00199 11 4YY -0.02154 0.02148 0.04919 -0.00783 0.14804 12 4ZZ -0.00747 -0.01776 -0.05136 0.05156 -0.10282 13 4XY -0.02893 -0.00297 0.03695 -0.02344 0.02858 14 4XZ 0.03054 -0.03947 -0.00919 -0.00204 0.01127 15 4YZ -0.02403 0.01418 0.01458 0.01907 0.00756 16 2 C 1S -0.02356 0.01971 0.01720 -0.00817 -0.01032 17 2S 0.20122 -0.08204 -0.23970 -0.02224 -0.00436 18 2PX 0.21611 0.26929 -0.63060 -0.42022 0.03628 19 2PY -0.64487 0.01144 -0.18159 -0.06280 0.02044 20 2PZ 0.04592 -0.62030 0.02130 -0.32057 0.09775 21 3S -0.51807 0.17715 1.00380 0.34349 -0.03322 22 3PX -0.37509 -0.68919 1.68959 0.94266 -0.21064 23 3PY 1.47310 0.04756 0.55356 0.10812 0.00149 24 3PZ -0.07275 1.53207 -0.15415 0.90037 -0.10117 25 4XX 0.01665 -0.00775 0.02141 0.07853 -0.01585 26 4YY -0.02497 -0.07353 0.00745 -0.08396 -0.01149 27 4ZZ 0.02374 0.08079 -0.01609 0.00152 0.01561 28 4XY 0.05808 -0.00852 0.02163 -0.02787 0.02992 29 4XZ -0.03034 -0.02333 0.04913 0.00034 -0.00259 30 4YZ -0.06119 -0.04239 -0.07021 0.01377 -0.01736 31 3 H 1S -0.04983 -0.07012 -0.32896 0.02253 -0.38587 32 2S 0.03032 0.23034 -0.62788 0.20279 0.96977 33 4 H 1S -0.09353 0.14676 -0.02395 -0.38688 0.41120 34 2S 0.17742 0.06830 0.11741 -0.66330 -0.87589 35 5 Cl 1S -0.00285 0.01207 -0.00343 -0.01977 0.00460 36 2S 0.00425 -0.00348 -0.00207 -0.00302 0.00214 37 2PX -0.00011 -0.03549 -0.01081 0.05072 -0.00832 38 2PY 0.02800 -0.03836 -0.00047 0.02381 0.00945 39 2PZ -0.04156 -0.00529 -0.01161 0.02436 -0.01205 40 3S -0.06762 0.28364 -0.09647 -0.48162 0.11698 41 3PX 0.02433 0.12474 0.08165 -0.23273 0.04154 42 3PY -0.07314 0.14626 0.02325 -0.08515 -0.03900 43 3PZ 0.16953 0.05031 0.04539 -0.10044 0.04912 44 4S 0.43098 -0.78859 0.73014 1.03670 -0.24707 45 4PX 0.30254 -0.38795 0.14631 0.60901 -0.11257 46 4PY 0.08142 -0.51004 0.37175 0.27516 0.00149 47 4PZ -0.32428 -0.29565 -0.19866 -0.03535 -0.03180 48 5XX -0.07759 -0.00989 0.19369 -0.34892 0.02615 49 5YY 0.17929 0.13313 -0.12044 0.19035 0.16946 50 5ZZ -0.07427 -0.07881 -0.06180 0.04085 -0.16603 51 5XY 0.11604 0.04720 0.06063 0.01561 -0.05226 52 5XZ 0.12182 0.24705 0.05199 -0.01817 -0.05868 53 5YZ -0.00256 0.18409 0.02865 0.13122 -0.01964 54 6 H 1S 0.00585 0.42544 0.03858 -0.09401 0.02206 55 2S -0.12636 0.43322 -0.25249 0.31287 -0.19089 56 7 H 1S -0.41630 -0.07395 -0.14326 -0.21032 -0.14525 57 2S -0.37541 -0.08478 0.04555 -0.01917 0.12994 58 8 O 1S 0.01187 0.01282 -0.00157 0.00537 -0.01543 59 2S 0.03411 0.10176 -0.00655 -0.17846 0.05327 60 2PX -0.03216 -0.12064 -0.07978 -0.07604 -0.34426 61 2PY -0.02171 0.10761 0.00916 -0.07289 0.05901 62 2PZ -0.16685 -0.05176 -0.19243 0.11362 0.12017 63 3S -0.07904 -0.71622 -0.06582 0.20971 -0.22081 64 3PX 0.09958 0.17312 -0.01728 -0.15925 0.16145 65 3PY -0.01049 -0.19125 -0.02528 -0.11938 -0.43514 66 3PZ 0.01408 -0.04826 -0.10800 -0.02808 -0.02785 67 4XX -0.02046 0.04725 0.01087 -0.03936 -0.02516 68 4YY 0.07817 0.00215 -0.02594 -0.06387 -0.10358 69 4ZZ 0.02082 0.03644 0.00543 -0.05674 0.08187 70 4XY 0.01051 0.04185 -0.02994 0.00150 -0.09609 71 4XZ -0.01723 -0.00841 0.01384 0.00872 0.01256 72 4YZ 0.04795 -0.02641 -0.01110 -0.00723 0.03025 73 9 H 1S 0.07852 0.12900 -0.17161 0.04045 -0.79291 74 2S 0.07111 -0.12574 -0.01319 -0.13166 0.62553 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.83611 0.84024 0.85138 0.87730 0.89105 1 1 C 1S -0.02950 -0.02050 -0.01721 0.02894 -0.02147 2 2S -0.02155 0.03806 0.13260 -0.15407 -0.01679 3 2PX 0.34724 0.09278 -0.10994 0.01152 -0.10476 4 2PY 0.23707 0.02784 -0.05065 0.06078 -0.02739 5 2PZ -0.07673 0.14116 0.42465 -0.26300 0.12806 6 3S 0.26224 0.01189 -0.59413 0.21041 -0.28681 7 3PX -0.65062 -0.18030 0.10575 0.05249 0.41428 8 3PY -0.28828 -0.01938 0.08206 -0.17867 0.24880 9 3PZ 0.22457 -0.16881 -0.67116 0.56496 -0.01988 10 4XX -0.01880 0.00285 0.07244 -0.03982 -0.00449 11 4YY -0.00902 0.04381 0.01699 0.00507 -0.04271 12 4ZZ 0.00535 -0.05140 -0.11370 0.04417 -0.03206 13 4XY -0.09294 -0.00892 0.04566 0.02914 0.03917 14 4XZ 0.00825 0.03286 -0.02510 0.03793 0.05197 15 4YZ -0.00132 0.00151 -0.06809 -0.03197 -0.01751 16 2 C 1S -0.01590 -0.00854 -0.00210 -0.01607 0.00139 17 2S 0.18878 0.08605 -0.00442 0.24390 -0.06949 18 2PX 0.04928 0.17216 -0.09879 0.16789 0.00336 19 2PY 0.65035 -0.02131 0.30255 0.08361 -0.08182 20 2PZ 0.06792 -0.59266 0.23186 -0.35488 -0.31420 21 3S -0.78175 -0.39247 -0.09670 -0.42811 0.21601 22 3PX -0.34899 -0.39207 0.22503 -0.07208 0.10207 23 3PY -0.91244 0.15697 -0.35944 0.03019 0.06126 24 3PZ -0.34479 0.86624 -0.40536 0.54659 0.64543 25 4XX 0.07600 0.02983 0.01001 0.08102 0.04169 26 4YY -0.06792 0.09170 -0.03126 0.07797 0.04890 27 4ZZ 0.02220 -0.10071 0.03856 -0.11342 -0.08636 28 4XY 0.07704 0.03883 0.06261 0.01800 -0.03143 29 4XZ 0.01344 0.05958 0.02609 -0.03212 -0.00659 30 4YZ -0.05461 0.03520 -0.05486 -0.02263 0.03527 31 3 H 1S -0.08051 -0.40848 -0.50167 0.27114 -0.27304 32 2S -0.27350 0.33286 1.09753 -0.69225 0.26439 33 4 H 1S -0.50903 -0.09783 0.29184 0.17735 -0.04093 34 2S 0.86727 0.09396 -0.43074 0.01874 -0.26862 35 5 Cl 1S 0.00099 0.00186 0.00172 -0.00083 0.00076 36 2S 0.01858 0.00730 -0.00378 0.00835 -0.00214 37 2PX 0.03913 0.00653 -0.01520 0.01449 -0.01069 38 2PY 0.00157 0.01153 -0.00118 0.02116 0.01368 39 2PZ -0.00658 -0.00249 -0.02854 0.01578 0.00568 40 3S 0.06775 0.06209 0.03333 -0.00521 0.01519 41 3PX -0.16003 -0.02344 0.05862 -0.05321 0.04134 42 3PY -0.00355 -0.04897 0.01178 -0.08492 -0.05973 43 3PZ 0.03215 0.00314 0.11896 -0.07045 -0.02732 44 4S -0.50118 -0.26233 -0.01704 -0.07226 -0.03090 45 4PX -0.07982 -0.07451 -0.06226 0.02686 -0.06824 46 4PY -0.17394 -0.06488 -0.00234 0.07634 0.06069 47 4PZ 0.04412 -0.03995 -0.11733 0.06581 -0.00741 48 5XX 0.21037 -0.00382 -0.11212 0.04226 0.20692 49 5YY 0.11641 -0.36067 0.00247 0.17919 0.39058 50 5ZZ -0.28389 0.38978 0.11020 -0.19469 -0.60262 51 5XY 0.06037 0.31567 0.21432 0.17448 -0.32136 52 5XZ 0.05155 0.06243 -0.23283 -0.39935 0.07828 53 5YZ -0.11337 -0.30094 0.09194 0.52109 -0.35898 54 6 H 1S -0.09761 -0.63665 0.08163 -0.55071 -0.28663 55 2S -0.04987 1.19445 -0.44243 1.03997 0.70569 56 7 H 1S -0.67910 0.14458 -0.39875 -0.09936 0.21106 57 2S 1.26447 -0.51316 0.75764 -0.08636 -0.49906 58 8 O 1S 0.00323 -0.00442 0.00776 -0.00958 -0.00197 59 2S -0.23080 -0.20013 -0.05320 0.20110 0.15312 60 2PX -0.10378 -0.09086 0.38806 0.11546 0.30141 61 2PY -0.13782 0.04699 0.01335 0.02496 -0.15509 62 2PZ 0.17350 -0.04046 -0.31617 -0.04252 -0.16562 63 3S 0.34499 0.37187 0.11317 -0.27672 -0.16627 64 3PX 0.17467 0.08190 -0.30309 -0.20698 -0.40957 65 3PY 0.03481 -0.07128 0.13795 0.00076 0.31444 66 3PZ -0.20707 0.01771 0.38294 0.00363 0.20728 67 4XX -0.06698 -0.07197 0.03692 0.05314 0.06314 68 4YY -0.07812 -0.08780 -0.01501 0.03597 0.05070 69 4ZZ -0.06177 -0.04096 0.01251 0.06552 0.06253 70 4XY 0.01194 0.00619 0.06216 -0.03382 0.01734 71 4XZ 0.02313 -0.00867 -0.03669 0.00955 -0.00273 72 4YZ -0.00004 0.01584 -0.00239 0.00384 0.00719 73 9 H 1S -0.04812 -0.02006 0.41114 -0.20760 0.07939 74 2S -0.14163 -0.06502 -0.45572 0.19140 0.01539 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.89913 0.94168 0.96578 0.97455 1.02088 1 1 C 1S 0.01966 -0.00197 -0.00527 -0.04148 -0.02444 2 2S -0.89139 -0.71301 0.01491 -0.67377 -0.30849 3 2PX -0.23781 -0.11674 -0.32519 0.05834 -0.17040 4 2PY -0.20758 -0.24854 -0.28387 -0.09047 -0.12820 5 2PZ -0.22259 -0.18563 0.13177 -0.03940 0.14408 6 3S 1.84713 1.85863 0.79092 1.52501 0.71808 7 3PX 0.63850 0.04067 0.45884 -0.05933 0.35682 8 3PY 0.29106 0.12209 0.55000 0.18677 0.85040 9 3PZ 0.65140 -0.09528 -0.43059 0.44390 -0.68264 10 4XX -0.07209 -0.00694 0.08554 -0.02858 -0.08714 11 4YY -0.02548 -0.03225 -0.02596 -0.00971 -0.10165 12 4ZZ -0.00352 -0.03217 -0.05444 -0.08905 0.08220 13 4XY 0.07987 0.00871 -0.00973 0.03856 -0.00028 14 4XZ 0.00741 -0.11936 0.01214 -0.01507 -0.00142 15 4YZ -0.02129 -0.02856 0.03129 0.04114 -0.02860 16 2 C 1S -0.01500 -0.00389 -0.00584 -0.00687 0.00843 17 2S 0.01270 0.29509 0.41686 -1.25763 -0.64036 18 2PX -0.04922 -0.07370 0.02261 0.20872 0.19579 19 2PY 0.18666 0.05962 -0.07014 -0.17441 0.09664 20 2PZ 0.07082 -0.18629 0.02004 0.02962 0.07722 21 3S -0.03617 -1.12346 -0.76088 2.44524 0.81228 22 3PX 0.35430 -0.02860 -0.50653 -0.49617 -0.67368 23 3PY -0.29803 0.12048 0.26290 0.62968 -0.11413 24 3PZ -0.27176 0.53526 -0.21290 -0.40833 -0.09518 25 4XX 0.03849 -0.03230 -0.05180 -0.13973 -0.02297 26 4YY -0.01114 0.00293 0.09046 0.01798 -0.03736 27 4ZZ -0.02952 0.04939 -0.00185 -0.04544 -0.00674 28 4XY 0.01665 0.09072 -0.04676 0.00309 0.03108 29 4XZ -0.07580 0.06302 0.05769 -0.01807 -0.04993 30 4YZ -0.05275 0.02126 -0.14460 -0.00189 0.00926 31 3 H 1S 0.33183 0.25784 -0.12956 -0.27657 0.17741 32 2S -1.01406 -0.57697 0.42479 -0.34084 0.01944 33 4 H 1S 0.47907 0.32218 0.14076 -0.07938 -0.22543 34 2S -1.14699 -0.80596 -0.77503 -0.42312 -0.50150 35 5 Cl 1S -0.00316 -0.00390 0.00120 -0.00535 -0.00827 36 2S 0.00046 0.00016 -0.00692 0.00672 0.01015 37 2PX 0.00306 0.01471 0.00659 0.01633 0.04650 38 2PY 0.01541 -0.02155 -0.02541 0.02160 0.03039 39 2PZ 0.01502 -0.01456 0.01455 -0.00665 -0.00342 40 3S -0.07963 -0.10227 0.01132 -0.10446 -0.17783 41 3PX -0.01381 -0.05816 -0.03173 -0.09267 -0.22632 42 3PY -0.06015 0.09920 0.11724 -0.11264 -0.15256 43 3PZ -0.06211 0.06169 -0.06718 0.03668 0.01830 44 4S 0.17725 0.25697 0.06387 -0.08828 -0.09698 45 4PX 0.06117 0.18640 0.20642 0.02485 0.18101 46 4PY 0.14704 -0.08651 -0.21107 -0.07178 0.01379 47 4PZ 0.10930 -0.19301 0.15010 0.02725 0.06934 48 5XX -0.12611 0.12668 0.62202 0.12514 0.31028 49 5YY 0.09854 -0.09164 -0.51732 0.03661 -0.27000 50 5ZZ 0.02189 -0.03338 -0.10584 -0.21439 -0.07725 51 5XY 0.28066 -0.23950 -0.17773 0.14157 0.28251 52 5XZ 0.47391 -0.43338 0.22749 -0.18646 0.06089 53 5YZ -0.21366 -0.30559 0.29682 0.14457 0.00734 54 6 H 1S -0.12866 0.01895 -0.20388 0.08129 0.16074 55 2S -0.05289 0.48957 0.18507 -0.91645 -0.46008 56 7 H 1S -0.25091 -0.22055 -0.19686 0.20322 0.02978 57 2S 0.49711 0.24154 0.14861 -1.21006 -0.32056 58 8 O 1S -0.00510 0.01201 0.01428 -0.00706 0.00230 59 2S -0.03809 -0.18218 0.14375 -0.56819 0.39064 60 2PX 0.23289 -0.35301 0.00638 0.05968 -0.18455 61 2PY 0.09086 0.08752 -0.04916 -0.00290 -0.32252 62 2PZ 0.13015 -0.18410 0.23853 0.30038 -0.46620 63 3S 0.00280 0.03557 -0.39391 1.04535 -0.79657 64 3PX -0.30790 0.55826 0.01533 -0.05645 0.13684 65 3PY -0.14339 -0.18575 0.05404 -0.01009 0.40614 66 3PZ -0.20020 0.14075 -0.30758 -0.44038 0.76858 67 4XX 0.03341 -0.02798 0.03456 -0.11673 0.11386 68 4YY -0.06436 -0.03801 0.08517 -0.20796 0.13282 69 4ZZ -0.00624 -0.08737 0.02829 -0.17377 0.10649 70 4XY -0.01685 0.05136 0.05424 0.03949 -0.04922 71 4XZ 0.01615 -0.03439 -0.01797 -0.00945 0.04000 72 4YZ -0.02790 -0.04384 0.02256 -0.00781 -0.05339 73 9 H 1S -0.00975 0.32668 0.23851 0.23317 -0.27230 74 2S -0.11221 -0.35555 -0.02182 -0.51414 0.69796 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.06794 1.10791 1.21143 1.38469 1.49309 1 1 C 1S -0.02284 -0.04738 -0.00793 0.05786 0.00180 2 2S -0.30299 -0.91026 -0.36563 0.61210 -0.14127 3 2PX 0.13353 0.18898 0.05864 0.08889 -0.00257 4 2PY -0.07867 0.07507 0.03367 0.04210 -0.07415 5 2PZ 0.08280 0.01642 0.06304 0.06059 -0.07767 6 3S 1.09898 1.72132 0.91306 -2.62890 0.16872 7 3PX -0.69542 -0.82923 0.88877 0.63450 0.09437 8 3PY 0.75151 0.41043 -0.45393 -0.53484 -0.17411 9 3PZ -0.26674 0.26109 -0.81299 0.37519 0.23050 10 4XX -0.07660 -0.01139 -0.08585 0.28260 0.12493 11 4YY 0.01807 -0.12288 0.00577 -0.23898 0.03995 12 4ZZ 0.02486 -0.04906 0.07795 0.03034 -0.17835 13 4XY 0.01552 0.06934 -0.11585 0.15419 -0.32364 14 4XZ 0.07683 0.02693 -0.00838 -0.13623 -0.36995 15 4YZ 0.06951 -0.02532 -0.00320 0.32915 -0.27919 16 2 C 1S -0.01371 -0.04690 -0.06008 -0.09442 -0.03334 17 2S 0.11307 0.06456 -0.64010 -1.05050 -0.55808 18 2PX -0.03938 -0.10144 0.05305 -0.00757 -0.09026 19 2PY 0.13955 -0.09118 -0.07956 0.14166 0.10299 20 2PZ 0.15931 -0.01815 -0.16117 -0.04978 0.01692 21 3S -0.75333 0.03411 1.97665 3.62061 1.36200 22 3PX -0.54286 -0.77549 -0.70897 0.76776 0.16067 23 3PY -0.61135 -0.01619 0.27554 -0.42605 -0.65264 24 3PZ -0.91331 -0.20988 1.03484 0.25074 -0.52903 25 4XX -0.00866 -0.07640 -0.01945 -0.24807 -0.07602 26 4YY 0.03877 -0.01958 -0.17714 0.13465 -0.03873 27 4ZZ -0.07020 0.01211 0.04689 -0.03307 0.04989 28 4XY -0.07647 -0.09532 -0.03164 -0.12106 0.19268 29 4XZ -0.04969 0.01914 -0.00606 0.06898 0.33270 30 4YZ 0.03892 0.01414 0.01563 -0.23899 0.23262 31 3 H 1S -0.13142 -0.16002 0.11952 0.10416 0.03389 32 2S 0.08443 -0.46226 0.04789 0.20302 -0.15867 33 4 H 1S -0.14529 -0.09922 -0.23452 0.19201 0.09719 34 2S -0.08256 -0.15782 -0.14300 0.26134 -0.03658 35 5 Cl 1S 0.00095 0.02346 0.00466 0.00324 0.00241 36 2S 0.00487 0.00965 0.01870 0.01600 0.01801 37 2PX 0.01069 -0.05915 0.01368 0.01277 0.01165 38 2PY -0.02007 -0.01184 -0.00235 0.01063 0.00580 39 2PZ 0.00842 0.00422 0.00309 -0.00343 -0.00606 40 3S 0.03976 0.62979 0.17991 0.14157 0.11414 41 3PX -0.04746 0.29029 -0.06910 -0.05838 -0.04325 42 3PY 0.08780 0.06773 0.02104 -0.06400 -0.03469 43 3PZ -0.04581 -0.02193 -0.00380 0.02018 0.00456 44 4S -0.26974 -1.26655 -0.82663 -0.64265 -0.53895 45 4PX -0.06818 -0.80142 -0.27500 -0.39986 -0.31043 46 4PY -0.24598 -0.42512 -0.60289 -0.14706 -0.09956 47 4PZ 0.28271 0.14352 -0.02630 0.03185 0.22425 48 5XX -0.01615 -0.26877 0.11102 -0.21728 -0.12333 49 5YY 0.13145 -0.02690 -0.33605 0.12448 0.15122 50 5ZZ -0.11350 0.37060 0.22906 0.07309 -0.01241 51 5XY -0.15705 -0.36361 -0.36469 -0.11308 -0.05159 52 5XZ 0.33699 0.06784 -0.11486 0.03838 0.22702 53 5YZ 0.32243 0.20107 -0.06965 -0.05709 0.16775 54 6 H 1S -0.26367 -0.18753 0.00828 -0.42273 -0.30012 55 2S -0.11987 0.07021 0.10940 -0.27479 -0.36047 56 7 H 1S 0.13676 -0.18051 -0.40023 -0.34047 0.09413 57 2S 0.33724 -0.04000 -0.49555 -0.15455 0.18556 58 8 O 1S -0.01950 -0.01514 0.00425 0.00903 0.02147 59 2S -0.60289 -0.13711 0.04330 0.33975 0.30712 60 2PX -0.15100 -0.01218 0.42316 -0.14139 -0.08883 61 2PY 0.40940 -0.54104 0.41104 0.04983 0.01114 62 2PZ -0.44735 -0.04378 -0.06325 0.02449 -0.02774 63 3S 1.50631 0.20739 -0.44738 -0.55827 -0.80203 64 3PX 0.21075 0.05557 -0.83033 0.21580 0.17063 65 3PY -0.58561 0.99017 -1.26928 0.04989 -0.16112 66 3PZ 0.71191 0.13417 0.06465 0.02276 -0.09900 67 4XX -0.13802 -0.02160 -0.08383 0.14863 -0.13062 68 4YY -0.17370 -0.13797 0.05678 0.29527 0.21895 69 4ZZ -0.21854 0.02934 0.08822 -0.19341 0.15946 70 4XY -0.03869 0.00080 -0.04296 -0.05809 0.20617 71 4XZ 0.00233 0.01143 0.11180 0.17466 0.08790 72 4YZ -0.06979 -0.06692 0.00447 -0.06208 0.20138 73 9 H 1S 0.17732 -0.18268 -0.34760 0.02566 0.00069 74 2S -0.76100 0.67079 -0.55558 0.26444 0.10914 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.52205 1.57265 1.72018 1.79486 1.89802 1 1 C 1S -0.10808 0.06095 0.01578 -0.03382 0.00518 2 2S -1.31294 0.77173 0.41611 -0.49008 0.04860 3 2PX -0.01989 -0.12010 -0.08872 0.01995 -0.00479 4 2PY -0.05554 0.09927 0.06577 0.00729 -0.03375 5 2PZ 0.01565 0.03624 -0.00380 0.05397 0.02740 6 3S 5.22244 -3.15026 -1.14224 1.85945 -0.12844 7 3PX -0.58297 -0.12063 0.74533 -0.05419 -0.65772 8 3PY 0.06923 0.79533 -0.45050 -0.22734 -0.67137 9 3PZ -0.71625 0.18300 0.15990 -0.93198 0.94250 10 4XX 0.15314 0.19068 -0.26306 0.01227 0.03003 11 4YY -0.19752 -0.22343 0.17426 0.14756 -0.27783 12 4ZZ -0.01978 0.04120 0.08705 -0.17122 0.24052 13 4XY -0.06157 -0.04367 0.09362 -0.03077 -0.13030 14 4XZ -0.17449 -0.06364 -0.15265 0.09287 -0.03393 15 4YZ 0.21629 -0.02932 0.17995 0.23051 0.19324 16 2 C 1S 0.10776 0.02287 -0.04199 0.03458 0.00089 17 2S 1.18396 0.34017 -0.09335 0.55606 0.13382 18 2PX -0.09066 0.12033 0.19878 0.00597 -0.04487 19 2PY 0.01072 -0.14444 -0.08308 -0.11176 -0.07855 20 2PZ -0.00185 -0.02984 0.03937 -0.03431 0.04403 21 3S -4.53020 -0.33057 1.30164 -1.74402 -0.11120 22 3PX -0.66096 0.28919 0.10840 -0.48824 0.48868 23 3PY 0.46259 0.29821 0.11184 0.60204 0.59321 24 3PZ -0.56889 0.22163 0.30125 0.23186 -0.56323 25 4XX -0.15696 -0.11620 -0.24302 -0.09764 0.38984 26 4YY 0.19152 0.12284 0.09974 0.00517 -0.51188 27 4ZZ 0.10384 0.03310 0.13639 0.07327 0.10555 28 4XY 0.02368 0.01967 0.35074 0.22867 -0.09244 29 4XZ 0.03823 0.22371 0.25621 0.35018 -0.21691 30 4YZ -0.15742 -0.10021 0.30257 0.18983 0.55975 31 3 H 1S -0.41946 0.34640 0.01956 0.13215 -0.42325 32 2S -0.34737 0.33444 0.09416 0.14798 -0.30655 33 4 H 1S -0.44889 0.27256 0.03789 -0.16708 0.49988 34 2S -0.53103 0.25431 0.07428 -0.22160 0.32308 35 5 Cl 1S 0.00047 -0.00578 -0.00291 0.00244 0.00502 36 2S -0.02976 -0.02230 0.01408 -0.01410 -0.02235 37 2PX -0.02644 -0.00380 0.01474 -0.02157 -0.03052 38 2PY -0.02839 -0.00475 0.01026 -0.00680 -0.01385 39 2PZ 0.00084 0.00841 -0.00302 0.00242 -0.00328 40 3S -0.07136 -0.21294 -0.05064 0.02958 0.09422 41 3PX 0.13887 -0.00585 -0.06333 0.10125 0.12910 42 3PY 0.12074 0.01122 -0.04469 0.03429 0.07364 43 3PZ 0.00013 -0.03993 -0.00124 -0.01959 0.01104 44 4S 0.79207 0.66906 -0.12204 0.25478 0.37089 45 4PX 0.35837 0.36925 -0.01867 0.12080 0.13507 46 4PY 0.31840 0.19769 -0.07305 0.06950 0.14481 47 4PZ -0.10755 -0.01668 0.05658 -0.03742 -0.05146 48 5XX -0.01954 0.10028 0.00877 0.05428 0.10861 49 5YY 0.09963 -0.01258 0.01826 -0.02767 -0.07480 50 5ZZ -0.08798 -0.12480 0.00930 -0.03887 -0.09417 51 5XY 0.25581 0.09753 -0.07338 0.06594 0.11134 52 5XZ -0.10339 0.00248 0.09563 -0.00674 -0.02756 53 5YZ -0.00888 -0.03454 0.04870 0.03298 0.03726 54 6 H 1S 0.28769 0.10583 -0.14259 0.18798 -0.16550 55 2S 0.21613 0.15517 0.04307 0.28428 -0.20031 56 7 H 1S 0.36739 0.08274 -0.20601 0.06954 -0.05257 57 2S 0.38852 -0.21503 -0.15638 -0.11998 -0.06654 58 8 O 1S 0.03305 -0.08379 0.00990 0.02290 0.00199 59 2S 0.35501 -1.26804 -0.07696 0.04817 -0.05036 60 2PX 0.09073 0.15215 0.13411 0.14938 -0.04914 61 2PY 0.11809 -0.15317 -0.09747 -0.04632 -0.07278 62 2PZ 0.03367 -0.11865 0.01959 -0.02973 0.11385 63 3S -1.52764 3.68865 -0.03108 -0.73258 0.10265 64 3PX -0.03530 -0.81694 -0.21943 -0.11314 0.18909 65 3PY -0.94578 0.73645 0.04487 -0.39904 0.25900 66 3PZ -0.17162 0.62416 -0.12370 -0.00392 -0.30566 67 4XX -0.18430 -0.46889 -0.11397 0.67355 -0.06766 68 4YY 0.40170 -0.39667 0.09593 -0.11945 0.24686 69 4ZZ 0.09860 -0.10975 0.00111 -0.46164 -0.19791 70 4XY 0.02446 0.00590 -0.28723 -0.11561 -0.03377 71 4XZ 0.05390 0.36467 -0.37586 0.27144 0.30278 72 4YZ -0.16171 -0.12161 -0.43798 0.29139 -0.18391 73 9 H 1S -0.18510 -0.30798 0.01450 -0.07103 0.09725 74 2S -0.26332 -0.27659 -0.02739 -0.11008 -0.05791 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.92327 2.06273 2.12994 2.15699 2.23934 1 1 C 1S -0.02319 0.00763 0.00009 -0.02924 0.01160 2 2S 0.25927 -0.02416 0.19351 0.06917 0.04029 3 2PX -0.24839 -0.15656 0.06044 -0.07332 -0.01339 4 2PY 0.13733 0.20010 -0.07072 -0.05267 0.06528 5 2PZ -0.06986 -0.00634 -0.08479 -0.05801 0.01672 6 3S -0.04726 -0.34619 -0.10290 0.84790 -0.34956 7 3PX 0.01399 0.06001 0.40800 -0.10715 0.19647 8 3PY 0.25046 -0.11489 0.55680 -0.12170 0.28764 9 3PZ 0.34297 -0.38857 0.04870 -0.30780 -0.32242 10 4XX -0.27344 0.01995 0.37387 -0.17490 0.56571 11 4YY 0.16272 0.20448 -0.29523 -0.08404 -0.12237 12 4ZZ 0.08007 -0.30397 -0.04963 0.29650 -0.40884 13 4XY 0.10981 -0.18253 0.27752 0.31798 0.43067 14 4XZ -0.50339 0.00028 -0.35960 0.16722 -0.19050 15 4YZ -0.05911 0.52302 -0.21148 -0.21198 0.12561 16 2 C 1S -0.01645 0.00185 0.00129 0.00907 0.00267 17 2S 0.34705 0.09637 0.23462 0.20527 -0.02044 18 2PX 0.22899 -0.02045 0.05092 -0.03331 0.04532 19 2PY -0.08262 0.02044 -0.04735 0.06628 -0.00954 20 2PZ 0.08152 -0.01326 -0.02581 0.05056 0.03661 21 3S -0.17492 -0.19997 -0.26542 -0.66581 0.10587 22 3PX -0.49912 0.17824 0.27298 -0.32001 -0.23156 23 3PY -0.13623 0.39893 0.07448 0.56191 0.17170 24 3PZ -0.38262 -0.02338 -0.41147 0.23695 0.34376 25 4XX -0.18725 -0.27750 -0.21088 -0.49826 0.45122 26 4YY 0.10425 0.04842 -0.44859 0.57807 0.17801 27 4ZZ 0.06707 0.24516 0.62949 -0.07767 -0.61526 28 4XY 0.25976 -0.43312 -0.24751 -0.26842 0.16877 29 4XZ -0.61136 -0.15926 0.00909 0.05502 -0.10901 30 4YZ -0.09161 0.24422 0.05729 0.54351 0.32361 31 3 H 1S -0.22666 0.41157 0.04220 -0.22744 0.33113 32 2S 0.00132 0.08671 0.03529 0.09384 0.08826 33 4 H 1S -0.14962 0.14193 -0.42555 -0.18845 -0.37397 34 2S 0.07842 -0.06010 -0.17222 -0.01554 0.03239 35 5 Cl 1S -0.00377 0.00612 0.00622 0.00727 -0.00533 36 2S 0.02910 -0.04690 -0.05573 -0.03630 0.02457 37 2PX 0.01750 -0.02649 -0.03211 -0.02062 0.01054 38 2PY 0.01766 -0.02634 -0.02458 -0.02489 0.01756 39 2PZ -0.00122 0.01001 0.01055 0.00142 -0.00649 40 3S -0.05648 0.09093 0.07908 0.14914 -0.11534 41 3PX -0.05621 0.08902 0.10175 0.07976 -0.04135 42 3PY -0.05838 0.09392 0.08678 0.09047 -0.05540 43 3PZ 0.00709 -0.03562 -0.04408 -0.00392 0.01679 44 4S -0.24943 0.38586 0.46328 0.15926 -0.06025 45 4PX -0.07183 0.20126 0.23657 0.11167 0.02104 46 4PY -0.12175 0.10424 0.15489 -0.01418 -0.09896 47 4PZ 0.09213 -0.03538 0.07144 -0.08690 -0.01024 48 5XX 0.00503 0.02588 0.06489 -0.01126 0.08800 49 5YY -0.00444 -0.05299 -0.06296 -0.03125 -0.06740 50 5ZZ 0.11134 -0.14604 -0.20738 -0.11023 0.09219 51 5XY -0.14912 0.18113 0.17971 0.12821 -0.09907 52 5XZ 0.03455 -0.05584 -0.01165 -0.03681 0.04776 53 5YZ 0.02035 -0.06654 -0.02243 -0.03525 0.04178 54 6 H 1S -0.20717 -0.16163 -0.48783 0.22979 0.44586 55 2S 0.01611 -0.00388 -0.00343 0.07942 -0.01675 56 7 H 1S 0.02543 -0.30982 0.16351 -0.63941 -0.21979 57 2S 0.08595 0.00123 -0.00032 -0.00027 -0.11200 58 8 O 1S -0.00510 0.00378 -0.02310 -0.00606 -0.03152 59 2S -0.26777 -0.35285 0.01082 0.34920 -0.27552 60 2PX 0.05139 0.07746 0.02796 -0.07742 0.05514 61 2PY -0.09963 -0.18892 0.18814 0.16793 0.06843 62 2PZ -0.02057 -0.17333 0.00903 0.09056 -0.02402 63 3S 0.64078 0.48972 0.41452 -0.68380 0.88849 64 3PX -0.17650 -0.12583 -0.34994 0.21874 -0.47408 65 3PY 0.19923 0.12220 -0.32460 -0.24800 -0.22068 66 3PZ 0.06386 0.31097 0.13807 -0.15120 0.26396 67 4XX 0.05901 -0.27985 0.33445 -0.03681 -0.04449 68 4YY -0.00055 -0.01256 -0.41241 -0.04312 0.00914 69 4ZZ -0.18045 0.12165 0.02971 0.16083 -0.13951 70 4XY 0.09641 0.09980 -0.03007 0.18439 0.29823 71 4XZ 0.22455 -0.25200 -0.25741 0.26145 -0.23719 72 4YZ 0.20380 0.38101 -0.06594 0.07060 -0.00876 73 9 H 1S -0.09305 -0.06120 -0.22536 0.09941 -0.56768 74 2S 0.00288 -0.09859 -0.07561 -0.00262 -0.05852 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.35516 2.38173 2.49063 2.62594 2.81397 1 1 C 1S 0.03028 -0.05709 0.00622 -0.06446 0.06209 2 2S 0.01858 -0.12651 0.11311 0.03523 -0.35248 3 2PX -0.00863 -0.04986 -0.13390 -0.23737 -0.31831 4 2PY 0.09738 -0.11270 0.07156 0.05626 0.69316 5 2PZ 0.14745 -0.13419 0.00215 -0.12414 0.28714 6 3S -0.96729 1.75767 -0.45354 1.40099 -1.67234 7 3PX 0.36819 -0.54243 -0.39895 -0.46559 -0.43659 8 3PY 0.18323 -0.16759 0.25637 0.25356 0.78361 9 3PZ 0.29442 -0.62494 -0.12780 -0.24323 0.45014 10 4XX -0.15849 0.22812 -0.08865 0.54377 0.36381 11 4YY -0.50602 -0.53535 -0.23249 -0.22412 -0.52879 12 4ZZ 0.66576 0.28198 0.34083 -0.47288 0.23476 13 4XY -0.41165 -0.12713 0.08723 -0.65850 0.49417 14 4XZ -0.37356 0.14455 0.47647 0.37962 0.25731 15 4YZ -0.04942 0.46134 0.01800 -0.33054 -0.55116 16 2 C 1S -0.01265 0.03142 0.01910 0.06139 0.00424 17 2S 0.04584 -0.09372 -0.08409 -0.04645 0.01161 18 2PX 0.05060 -0.12605 -0.07187 -0.26369 -0.01677 19 2PY -0.06188 0.10584 0.02421 0.07071 -0.00595 20 2PZ 0.06011 -0.03303 -0.04267 -0.15158 -0.01113 21 3S 0.45150 -0.86429 -0.21613 -1.10067 0.09044 22 3PX 0.29353 -0.64752 -0.20800 -0.73387 -0.01425 23 3PY 0.03517 0.00389 -0.01243 0.28061 -0.01757 24 3PZ 0.31562 -0.29104 -0.14119 -0.24537 -0.14238 25 4XX 0.09288 -0.04556 -0.21299 -0.45929 -0.06645 26 4YY 0.29012 0.06079 -0.13559 0.46404 -0.04120 27 4ZZ -0.42872 0.08917 0.43934 0.13562 0.07822 28 4XY -0.27428 0.56872 0.34292 0.17920 0.11945 29 4XZ 0.11965 -0.15920 0.01752 -0.58305 -0.04041 30 4YZ -0.02714 0.07669 -0.08021 0.20243 0.04052 31 3 H 1S -0.38293 -0.18161 -0.07000 0.14209 -0.01150 32 2S 0.15951 0.13006 0.19528 -0.11777 0.06730 33 4 H 1S 0.35959 0.09423 0.20033 0.08671 -0.03435 34 2S -0.19049 -0.06869 0.07648 -0.12857 0.17988 35 5 Cl 1S -0.00084 -0.00536 -0.00010 -0.00014 0.00072 36 2S -0.00605 0.04396 0.00976 0.01003 -0.00411 37 2PX -0.00213 0.01881 0.00343 0.00146 -0.00467 38 2PY -0.00184 0.01627 0.00438 0.00220 0.00448 39 2PZ 0.00125 -0.01070 0.00021 0.00115 -0.00106 40 3S -0.04089 -0.08963 0.01563 0.00847 0.01579 41 3PX 0.00233 -0.05224 -0.00341 0.01001 0.01692 42 3PY 0.00197 -0.04988 -0.01554 -0.00323 -0.01836 43 3PZ -0.00479 0.03988 -0.00303 -0.00299 0.00149 44 4S 0.12778 -0.28045 -0.12134 -0.08634 0.00910 45 4PX 0.05207 -0.11073 -0.06233 0.00137 0.00273 46 4PY 0.04256 -0.11232 -0.02900 -0.07316 0.01583 47 4PZ -0.04910 0.02916 0.04693 0.03105 0.03363 48 5XX -0.00233 0.01776 -0.00726 0.00980 0.01825 49 5YY 0.00340 0.05065 0.01986 -0.00232 -0.01848 50 5ZZ -0.00733 0.12799 0.01992 0.04210 -0.02133 51 5XY 0.02003 -0.11607 -0.03536 -0.02802 -0.01188 52 5XZ -0.00771 0.04034 0.01376 0.00087 0.01893 53 5YZ -0.02582 0.06307 0.01708 0.00510 0.01384 54 6 H 1S 0.29215 -0.01871 -0.24516 -0.02595 -0.06004 55 2S 0.01188 -0.05278 0.07924 0.04768 -0.01554 56 7 H 1S -0.19615 0.11492 0.18256 -0.19534 0.03875 57 2S -0.04274 0.08175 -0.07511 0.01359 -0.09791 58 8 O 1S -0.03178 0.03483 -0.03523 -0.00109 -0.05856 59 2S -0.37687 0.43870 -0.38480 -0.03618 -0.63978 60 2PX 0.07916 -0.04819 -0.00285 0.01999 -0.04788 61 2PY -0.01257 0.08351 0.03038 0.02828 -0.02129 62 2PZ -0.01922 -0.01271 -0.01792 0.02208 0.01896 63 3S 1.15891 -1.38439 1.22442 0.03178 2.22072 64 3PX -0.55914 0.47530 -0.36257 -0.16966 -0.27793 65 3PY 0.01253 -0.36646 -0.09640 -0.14369 1.49033 66 3PZ 0.21272 -0.02110 0.34136 -0.09355 0.51085 67 4XX 0.27676 0.04816 -0.06437 0.24873 -0.48994 68 4YY -0.20172 -0.52308 0.31531 0.02704 0.56173 69 4ZZ -0.30299 0.72814 -0.39383 -0.25345 -0.26015 70 4XY -0.02717 -0.08610 0.78170 -0.18414 -0.76169 71 4XZ -0.44854 0.00063 -0.27497 -0.08273 -0.19555 72 4YZ 0.16303 0.28612 0.07554 -0.31960 0.70659 73 9 H 1S -0.41326 0.46929 -0.91614 -0.15507 0.34075 74 2S -0.07997 -0.05125 0.05760 -0.01524 0.12751 71 72 73 74 (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.73665 4.09895 4.28688 4.37737 1 1 C 1S -0.07975 -0.23685 0.24934 0.35035 2 2S 0.63819 1.38155 -1.32284 -1.99589 3 2PX -0.02226 -0.07129 -0.01197 -0.05570 4 2PY 0.04386 0.04499 -0.05150 -0.04714 5 2PZ -0.00311 -0.00326 -0.03074 -0.09169 6 3S -1.11670 0.91623 -1.49105 -2.28922 7 3PX -0.31681 0.18154 0.10714 0.22256 8 3PY 0.61163 -0.04890 0.03706 -0.19768 9 3PZ 0.31875 0.00042 0.03472 0.07848 10 4XX -0.27848 -0.79615 0.92940 1.49275 11 4YY -0.28782 -0.97273 0.99395 1.42974 12 4ZZ -0.30924 -0.90079 0.93821 1.35319 13 4XY -0.05244 -0.02082 -0.04361 -0.14082 14 4XZ -0.01182 0.11158 -0.03837 0.08516 15 4YZ 0.02871 -0.05535 0.04616 0.02250 16 2 C 1S -0.03399 -0.37136 0.09129 -0.32888 17 2S 0.38134 2.01572 -0.56401 1.82176 18 2PX 0.06789 -0.00311 -0.02221 -0.09195 19 2PY -0.07000 0.01663 0.00246 0.04978 20 2PZ 0.01817 0.00383 -0.01397 -0.04764 21 3S 0.01414 1.74264 -0.13252 2.37401 22 3PX -0.02940 -0.09409 0.20542 0.18386 23 3PY 0.13924 -0.07442 -0.00606 -0.13282 24 3PZ -0.08238 -0.00602 0.05844 0.09097 25 4XX -0.11898 -1.30658 0.30937 -1.41297 26 4YY -0.18493 -1.37153 0.37802 -1.23592 27 4ZZ -0.15344 -1.42667 0.31344 -1.25028 28 4XY 0.00476 0.05980 0.10002 0.07266 29 4XZ -0.00940 0.02452 -0.07657 -0.11454 30 4YZ -0.03469 -0.04143 -0.00824 0.03915 31 3 H 1S 0.11783 0.08033 -0.02488 -0.04423 32 2S -0.02229 -0.25020 0.28153 0.38772 33 4 H 1S 0.14191 0.06488 -0.04036 -0.02975 34 2S 0.01859 -0.28913 0.25065 0.41309 35 5 Cl 1S -0.00318 0.07883 0.14325 -0.04681 36 2S -0.00132 -0.36155 -0.68917 0.22003 37 2PX -0.00353 0.00209 0.01257 -0.00120 38 2PY -0.00265 0.00066 0.00751 -0.00174 39 2PZ 0.00356 -0.00043 -0.00162 0.00017 40 3S -0.11884 2.51791 4.61600 -1.51981 41 3PX 0.00416 -0.03766 -0.05681 -0.03373 42 3PY 0.01204 -0.03405 -0.02636 -0.02319 43 3PZ -0.01578 0.01161 0.00412 0.00721 44 4S 0.19733 -0.30177 0.33171 -0.32143 45 4PX 0.12464 -0.15738 0.17766 -0.13828 46 4PY -0.00431 -0.09941 0.09144 -0.12426 47 4PZ 0.02167 0.02366 -0.02031 0.03531 48 5XX 0.05850 -1.11863 -2.07895 0.67978 49 5YY 0.00321 -1.09083 -2.10214 0.67405 50 5ZZ -0.00503 -1.10436 -2.09983 0.65937 51 5XY 0.00269 0.01711 -0.01369 0.00578 52 5XZ -0.00193 -0.00853 0.00978 0.00525 53 5YZ 0.00005 -0.00466 -0.00270 -0.01093 54 6 H 1S 0.03658 0.11705 -0.01256 0.01773 55 2S -0.06074 -0.41458 0.05946 -0.35304 56 7 H 1S 0.05363 0.11981 -0.01041 0.02926 57 2S -0.16995 -0.37525 0.04757 -0.32667 58 8 O 1S -0.50913 0.08878 -0.06836 -0.02453 59 2S -0.09057 0.06262 -0.05185 0.05907 60 2PX 0.11948 -0.05658 0.03749 0.01729 61 2PY -0.08046 0.07260 -0.05142 -0.05770 62 2PZ -0.08482 0.03349 -0.03382 -0.03001 63 3S 4.98606 -1.03092 0.90414 0.32559 64 3PX -0.49954 0.11396 -0.09729 0.03641 65 3PY 0.49368 -0.05114 -0.00206 -0.05104 66 3PZ 0.38660 -0.03179 0.03650 -0.03488 67 4XX -1.71868 0.27020 -0.21380 -0.08384 68 4YY -1.53662 0.39343 -0.34358 -0.25417 69 4ZZ -1.74564 0.32905 -0.23261 -0.07646 70 4XY -0.05833 -0.04860 0.05991 0.11280 71 4XZ -0.05845 -0.04497 0.02170 0.02194 72 4YZ 0.09398 0.06563 -0.08523 -0.13683 73 9 H 1S 0.06424 0.01798 0.00259 0.00504 74 2S -0.61704 0.09829 -0.14594 0.02540 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.04995 2 2S -0.05805 0.31859 3 2PX 0.00094 -0.00392 0.40235 4 2PY -0.01234 0.02498 0.03577 0.34986 5 2PZ -0.00926 0.01089 -0.00438 -0.03436 0.41342 6 3S -0.16904 0.27236 -0.00718 0.02655 0.04311 7 3PX 0.01097 -0.01790 0.14013 0.04256 -0.00483 8 3PY -0.01365 0.02536 0.03328 0.13910 -0.01253 9 3PZ -0.00891 0.01868 0.00012 -0.02329 0.15364 10 4XX -0.01564 -0.00509 -0.00440 0.01110 -0.00947 11 4YY -0.01599 -0.00382 0.01467 -0.00766 -0.01359 12 4ZZ -0.01734 -0.00198 -0.00501 -0.00353 0.02502 13 4XY -0.00196 0.00380 0.01379 0.01851 0.00355 14 4XZ 0.00087 -0.00211 -0.01073 0.00355 -0.00483 15 4YZ 0.00053 -0.00096 0.00248 -0.01556 -0.00357 16 2 C 1S 0.01086 -0.02128 0.06334 -0.01392 0.03010 17 2S -0.02179 0.03841 -0.13123 0.02450 -0.06332 18 2PX -0.05512 0.11611 -0.22423 0.07760 -0.12778 19 2PY 0.02515 -0.05274 0.10634 -0.00570 0.04833 20 2PZ -0.02689 0.05790 -0.13028 0.04085 -0.05133 21 3S 0.01210 -0.00763 -0.15216 0.03174 -0.08793 22 3PX -0.00880 0.02978 -0.09917 0.04050 -0.07029 23 3PY 0.00459 -0.01302 0.05049 -0.00769 0.01032 24 3PZ -0.00180 0.00885 -0.07540 0.02158 -0.02338 25 4XX -0.00476 0.00862 0.00315 0.00651 -0.00821 26 4YY 0.00167 -0.00422 0.00529 -0.00527 0.00103 27 4ZZ 0.00046 -0.00197 0.00165 -0.00335 0.01090 28 4XY 0.00209 -0.00412 0.00790 0.00582 0.00203 29 4XZ -0.00389 0.00759 -0.00811 0.00262 0.00341 30 4YZ 0.00146 -0.00269 0.00405 0.00172 -0.00129 31 3 H 1S -0.05569 0.10760 -0.02997 -0.03254 0.26881 32 2S -0.00665 0.01955 -0.02191 -0.03601 0.23322 33 4 H 1S -0.05540 0.11184 0.19611 0.18170 -0.06335 34 2S -0.01025 0.03185 0.17302 0.13171 -0.06225 35 5 Cl 1S 0.00059 -0.00093 0.00345 0.00140 -0.00080 36 2S -0.00260 0.00416 -0.01530 -0.00568 0.00336 37 2PX -0.00795 0.01743 -0.03977 -0.00032 -0.00407 38 2PY 0.00141 -0.00394 -0.00632 -0.00519 0.00453 39 2PZ -0.00351 0.00925 -0.00968 0.00406 0.00378 40 3S 0.00573 -0.01210 0.03447 0.01715 -0.00882 41 3PX 0.02039 -0.04894 0.10699 0.00355 0.01032 42 3PY -0.00438 0.00859 0.01772 0.01434 -0.01328 43 3PZ 0.00941 -0.02485 0.02664 -0.01076 -0.00953 44 4S -0.00071 0.00376 0.02735 0.00824 -0.01087 45 4PX 0.01139 -0.02535 0.08008 0.00127 0.00505 46 4PY -0.00584 0.01361 0.00300 0.01550 -0.01532 47 4PZ 0.00666 -0.01727 0.02454 -0.01014 0.00061 48 5XX -0.00192 0.00350 -0.01175 0.00023 -0.00492 49 5YY 0.00142 -0.00349 0.00890 -0.00010 0.00175 50 5ZZ -0.00015 -0.00011 0.00196 0.00072 0.00263 51 5XY 0.00054 -0.00157 -0.00078 -0.00013 -0.00065 52 5XZ -0.00075 0.00181 -0.00451 -0.00003 0.00025 53 5YZ -0.00086 0.00177 -0.00542 0.00122 -0.00279 54 6 H 1S 0.00696 -0.01912 0.01967 -0.01727 0.02876 55 2S 0.00958 -0.02267 0.02408 -0.02106 0.07210 56 7 H 1S 0.01094 -0.02538 0.02495 -0.01425 0.00810 57 2S 0.01283 -0.02723 0.04984 -0.02892 0.01801 58 8 O 1S 0.00422 -0.00467 -0.00808 0.03172 0.01316 59 2S -0.00914 0.00867 0.02496 -0.07924 -0.03652 60 2PX 0.02882 -0.05496 -0.03359 0.11592 0.06399 61 2PY -0.05917 0.12201 0.09593 -0.25808 -0.11769 62 2PZ -0.02876 0.05971 0.05573 -0.12836 -0.05377 63 3S 0.02046 -0.03878 -0.02457 -0.03666 0.00165 64 3PX 0.01770 -0.03439 -0.04097 0.07287 0.03974 65 3PY -0.02714 0.05800 0.05082 -0.14323 -0.05474 66 3PZ -0.01553 0.03330 0.03117 -0.06873 -0.05781 67 4XX -0.00166 0.00229 -0.00090 -0.00707 -0.00561 68 4YY -0.00424 0.00579 0.00735 0.00543 -0.00595 69 4ZZ -0.00118 0.00161 0.00313 -0.00507 0.00423 70 4XY 0.00475 -0.00914 0.00302 0.01329 0.00574 71 4XZ 0.00284 -0.00525 -0.00091 0.00954 0.00111 72 4YZ -0.00423 0.00725 0.00393 -0.00760 0.00204 73 9 H 1S 0.00839 -0.02103 0.00218 0.04405 0.00697 74 2S 0.00580 -0.01148 0.02501 0.06190 0.00802 6 7 8 9 10 6 3S 0.26912 7 3PX -0.02318 0.05959 8 3PY 0.02551 0.01916 0.07043 9 3PZ 0.02479 -0.00238 -0.01076 0.06437 10 4XX -0.00524 0.00145 0.00250 -0.00364 0.00139 11 4YY -0.00399 0.00363 -0.00264 -0.00371 -0.00008 12 4ZZ 0.00151 -0.00236 0.00037 0.00779 -0.00076 13 4XY 0.00610 0.00409 0.00885 0.00056 -0.00022 14 4XZ -0.00111 -0.00343 -0.00030 -0.00142 0.00036 15 4YZ -0.00262 -0.00100 -0.00344 -0.00189 -0.00070 16 2 C 1S 0.00936 0.00812 0.00302 0.00506 -0.00480 17 2S -0.00168 -0.02635 -0.00546 -0.01463 0.00825 18 2PX 0.10134 -0.07979 0.01366 -0.04275 0.00358 19 2PY -0.05527 0.02672 0.00887 0.01663 -0.00496 20 2PZ 0.03928 -0.04716 0.01915 -0.01992 0.00752 21 3S -0.05357 -0.01485 -0.01841 -0.02005 0.01447 22 3PX 0.01747 -0.03179 0.00196 -0.02123 0.00289 23 3PY -0.01318 0.01164 -0.00503 0.00534 -0.00216 24 3PZ -0.00366 -0.01976 0.00424 -0.01274 0.00533 25 4XX 0.00964 0.00101 0.00426 -0.00374 0.00027 26 4YY -0.00616 0.00134 -0.00176 0.00154 -0.00001 27 4ZZ -0.00120 0.00079 -0.00237 0.00379 -0.00055 28 4XY -0.00325 0.00452 0.00195 0.00081 0.00046 29 4XZ 0.00785 -0.00314 0.00170 0.00222 -0.00006 30 4YZ -0.00234 0.00120 0.00211 -0.00018 -0.00002 31 3 H 1S 0.11425 -0.02055 -0.00223 0.10070 -0.00879 32 2S 0.02983 -0.01199 -0.00273 0.07760 -0.00777 33 4 H 1S 0.09697 0.07294 0.08462 -0.02118 0.00219 34 2S 0.02367 0.06386 0.05560 -0.02036 0.00221 35 5 Cl 1S -0.00197 0.00240 0.00079 -0.00037 0.00000 36 2S 0.00780 -0.00899 -0.00372 0.00196 -0.00017 37 2PX 0.05323 -0.02831 0.01078 -0.01242 -0.00343 38 2PY -0.01849 -0.00911 -0.01063 0.01661 -0.00165 39 2PZ 0.02293 -0.00542 0.02340 0.01541 0.00042 40 3S -0.00767 0.01375 0.00751 -0.00665 0.00094 41 3PX -0.12496 0.06352 -0.03005 0.03211 0.00967 42 3PY 0.06451 0.01790 0.02623 -0.04558 0.00408 43 3PZ -0.06100 0.01097 -0.06240 -0.04111 -0.00076 44 4S 0.00844 -0.00036 0.00499 -0.00454 -0.00303 45 4PX -0.06330 0.03412 -0.01353 0.01709 0.00238 46 4PY 0.04733 0.00326 0.01647 -0.02804 0.00087 47 4PZ -0.03660 0.01098 -0.03637 -0.02032 -0.00046 48 5XX 0.00039 -0.00255 -0.00208 -0.00059 0.00082 49 5YY -0.00302 0.00385 0.00103 -0.00017 0.00019 50 5ZZ 0.00110 0.00048 0.00057 0.00094 -0.00033 51 5XY -0.00343 0.00231 -0.00072 -0.00032 0.00096 52 5XZ 0.00145 -0.00234 -0.00058 -0.00063 -0.00007 53 5YZ 0.00093 -0.00242 -0.00019 -0.00139 0.00007 54 6 H 1S -0.02276 0.01477 -0.01720 0.01274 -0.00217 55 2S -0.01969 0.01127 -0.01306 0.02011 -0.00429 56 7 H 1S -0.04539 0.00738 0.00001 0.00688 0.00070 57 2S -0.03745 0.00658 0.00304 0.01003 -0.00291 58 8 O 1S 0.02680 -0.00839 -0.00122 0.00371 0.00090 59 2S -0.06828 0.01616 0.00151 -0.00735 -0.00181 60 2PX -0.07884 0.06136 0.00896 0.02027 0.01789 61 2PY 0.09068 0.01092 -0.08124 -0.04405 -0.00767 62 2PZ 0.06412 0.01527 -0.11049 0.02603 0.00323 63 3S -0.11897 0.01718 0.02741 -0.00447 0.00157 64 3PX -0.05330 0.03513 -0.00032 0.01531 0.01249 65 3PY 0.04197 0.00146 -0.04153 -0.02060 -0.00536 66 3PZ 0.03767 0.01152 -0.07202 0.01055 0.00402 67 4XX 0.00366 -0.00499 -0.00103 -0.00168 -0.00106 68 4YY 0.00320 0.00297 0.00292 -0.00185 0.00015 69 4ZZ 0.00296 0.00142 -0.00538 0.00315 0.00014 70 4XY -0.00835 0.00216 0.00504 0.00222 0.00026 71 4XZ -0.00549 0.00182 0.00507 -0.00170 0.00041 72 4YZ 0.00619 0.00056 -0.00221 0.00102 -0.00038 73 9 H 1S -0.01795 -0.01483 0.02283 0.01106 -0.00318 74 2S -0.00394 0.00246 0.02141 0.00859 -0.00059 11 12 13 14 15 11 4YY 0.00227 12 4ZZ -0.00140 0.00276 13 4XY -0.00025 0.00034 0.00266 14 4XZ -0.00014 -0.00032 -0.00003 0.00079 15 4YZ 0.00040 0.00039 -0.00053 -0.00060 0.00155 16 2 C 1S 0.00143 0.00124 0.00391 -0.00410 0.00230 17 2S -0.00335 -0.00344 -0.00787 0.00794 -0.00452 18 2PX -0.00644 -0.00478 -0.00587 0.00894 -0.00730 19 2PY 0.00842 0.00142 -0.00461 -0.00475 0.00127 20 2PZ -0.00098 -0.01168 -0.00539 -0.00288 0.00089 21 3S -0.00324 -0.00858 -0.01327 0.00937 -0.00771 22 3PX -0.00198 -0.00390 -0.00372 0.00438 -0.00420 23 3PY 0.00582 -0.00187 -0.00313 -0.00124 -0.00111 24 3PZ -0.00187 -0.00521 -0.00478 -0.00134 0.00003 25 4XX 0.00020 -0.00077 0.00059 -0.00013 -0.00004 26 4YY 0.00054 -0.00035 -0.00020 -0.00044 0.00047 27 4ZZ -0.00040 0.00124 0.00000 0.00019 -0.00020 28 4XY -0.00011 -0.00015 0.00082 -0.00003 -0.00032 29 4XZ -0.00051 0.00024 -0.00009 0.00016 -0.00028 30 4YZ 0.00039 -0.00018 -0.00012 -0.00015 0.00007 31 3 H 1S -0.01186 0.01903 0.00280 -0.00389 -0.00007 32 2S -0.01152 0.02024 0.00175 -0.00397 0.00249 33 4 H 1S 0.00480 -0.00795 0.01708 -0.00268 -0.00593 34 2S 0.00665 -0.00831 0.01451 -0.00140 -0.00457 35 5 Cl 1S 0.00017 -0.00012 0.00018 -0.00017 -0.00002 36 2S -0.00084 0.00038 -0.00091 0.00071 0.00008 37 2PX 0.00002 0.00205 -0.00346 0.00116 -0.00063 38 2PY 0.00023 0.00042 -0.00201 -0.00019 -0.00048 39 2PZ -0.00020 -0.00037 -0.00044 0.00029 0.00019 40 3S 0.00108 -0.00163 0.00173 -0.00129 -0.00066 41 3PX -0.00098 -0.00616 0.00964 -0.00293 0.00152 42 3PY -0.00074 -0.00147 0.00505 0.00048 0.00146 43 3PZ 0.00046 0.00128 0.00134 -0.00080 -0.00036 44 4S 0.00283 -0.00042 0.00153 -0.00068 -0.00032 45 4PX 0.00153 -0.00275 0.00600 -0.00229 0.00124 46 4PY -0.00007 -0.00069 0.00258 0.00064 -0.00001 47 4PZ 0.00009 0.00137 0.00133 -0.00028 -0.00017 48 5XX -0.00055 -0.00054 -0.00004 0.00048 -0.00020 49 5YY 0.00041 -0.00020 0.00004 -0.00035 0.00019 50 5ZZ -0.00008 0.00043 -0.00003 0.00000 -0.00014 51 5XY -0.00027 -0.00044 0.00002 0.00007 0.00003 52 5XZ 0.00001 -0.00014 -0.00035 -0.00017 0.00003 53 5YZ -0.00001 -0.00030 -0.00028 -0.00006 -0.00001 54 6 H 1S -0.00175 0.00751 -0.00021 0.00461 -0.00262 55 2S -0.00384 0.01083 0.00112 0.00100 -0.00007 56 7 H 1S 0.00504 -0.00247 -0.00588 -0.00238 0.00178 57 2S 0.00442 0.00047 -0.00168 -0.00418 0.00469 58 8 O 1S -0.00435 0.00050 0.00570 0.00278 -0.00518 59 2S 0.01141 -0.00174 -0.01326 -0.00616 0.01195 60 2PX -0.01390 -0.00049 -0.01768 -0.00236 -0.01226 61 2PY 0.00358 -0.00069 -0.01320 -0.01063 0.01948 62 2PZ 0.02223 -0.02721 -0.01402 0.00665 -0.01374 63 3S 0.00357 0.00472 -0.01759 -0.00807 0.01281 64 3PX -0.00866 -0.00156 -0.01305 -0.00054 -0.00912 65 3PY 0.00180 0.00105 -0.00582 -0.00603 0.01170 66 3PZ 0.01574 -0.02097 -0.00996 0.00564 -0.01119 67 4XX 0.00091 -0.00009 0.00118 0.00035 0.00070 68 4YY 0.00053 -0.00057 0.00031 -0.00015 -0.00004 69 4ZZ 0.00044 -0.00068 -0.00050 0.00021 -0.00078 70 4XY 0.00042 -0.00012 0.00086 0.00032 -0.00080 71 4XZ -0.00122 0.00095 0.00029 -0.00030 0.00019 72 4YZ -0.00003 0.00024 -0.00029 -0.00043 0.00050 73 9 H 1S 0.00876 -0.00333 0.00891 0.00429 -0.00266 74 2S 0.00305 -0.00217 0.00874 0.00270 -0.00424 16 17 18 19 20 16 2 C 1S 2.05285 17 2S -0.05986 0.31781 18 2PX -0.01299 0.03177 0.35705 19 2PY -0.01029 0.02110 -0.07093 0.37356 20 2PZ 0.00411 -0.00774 0.01707 0.02244 0.43462 21 3S -0.20531 0.33543 0.03121 -0.02991 0.01433 22 3PX -0.00407 0.01142 0.17041 -0.02377 0.00817 23 3PY -0.00176 0.00991 -0.01054 0.17294 0.00428 24 3PZ -0.00362 0.00476 0.01301 -0.00015 0.20505 25 4XX -0.01552 -0.00618 0.00075 -0.01129 0.01011 26 4YY -0.01775 -0.00138 -0.01189 0.00986 0.01226 27 4ZZ -0.01847 0.00082 0.00252 0.00135 -0.02474 28 4XY 0.00060 -0.00227 -0.01052 -0.01454 -0.00358 29 4XZ 0.00060 -0.00108 0.01009 -0.00391 0.00243 30 4YZ -0.00071 0.00180 -0.00406 0.01324 0.00354 31 3 H 1S 0.00991 -0.02358 -0.03233 0.00749 -0.03182 32 2S 0.01319 -0.02916 -0.05476 0.02511 -0.06918 33 4 H 1S 0.01299 -0.03068 -0.02099 0.00914 -0.01109 34 2S 0.01496 -0.03313 -0.05352 0.00717 -0.01625 35 5 Cl 1S 0.00003 -0.00184 -0.00585 -0.00614 0.00225 36 2S -0.00070 0.00879 0.02449 0.02457 -0.00885 37 2PX 0.01804 -0.02777 0.08759 0.07435 -0.02492 38 2PY 0.01508 -0.02467 0.07446 0.07592 -0.01894 39 2PZ -0.00449 0.00741 -0.02198 -0.01879 0.01664 40 3S 0.00643 -0.02508 -0.04425 -0.05273 0.02103 41 3PX -0.04147 0.07230 -0.22152 -0.18520 0.06248 42 3PY -0.03397 0.06402 -0.18423 -0.19354 0.04675 43 3PZ 0.01028 -0.01890 0.05377 0.04646 -0.04768 44 4S 0.03309 -0.05668 0.03410 0.04072 -0.01380 45 4PX 0.00067 0.00003 -0.09431 -0.04204 0.01560 46 4PY 0.00052 0.00313 -0.04678 -0.08475 0.01006 47 4PZ 0.00029 -0.00151 0.01418 0.01081 -0.05122 48 5XX -0.00527 0.00985 0.00245 -0.02249 0.00694 49 5YY -0.00331 0.00564 -0.01712 0.00798 0.00610 50 5ZZ 0.00243 -0.00505 0.00630 0.00484 -0.00996 51 5XY -0.00857 0.01625 -0.01844 -0.01593 0.00860 52 5XZ 0.00242 -0.00455 0.00589 0.00813 0.01219 53 5YZ 0.00210 -0.00381 0.00772 0.00460 0.01147 54 6 H 1S -0.05707 0.11312 0.01627 0.00457 -0.27204 55 2S -0.00604 0.02235 0.00625 0.00744 -0.20949 56 7 H 1S -0.05598 0.11014 -0.09073 0.23487 0.10743 57 2S -0.00327 0.01617 -0.08579 0.19233 0.08186 58 8 O 1S -0.00081 0.00236 0.00361 -0.00602 -0.00466 59 2S 0.00204 -0.00609 -0.01131 0.01411 0.00811 60 2PX -0.02379 0.04518 0.06372 -0.04736 0.02279 61 2PY 0.01043 -0.02255 -0.04958 0.02733 -0.00043 62 2PZ -0.01370 0.03429 0.03866 -0.01159 0.00517 63 3S -0.00082 0.00229 -0.00612 0.03033 0.03500 64 3PX -0.02016 0.03828 0.05970 -0.04432 0.01825 65 3PY 0.00795 -0.01700 -0.03879 0.03078 0.00453 66 3PZ -0.01342 0.03220 0.04149 -0.01135 0.01207 67 4XX 0.00085 -0.00189 -0.00215 0.00006 -0.00130 68 4YY -0.00016 -0.00045 0.00130 -0.00098 0.00004 69 4ZZ -0.00071 0.00068 -0.00037 -0.00060 -0.00256 70 4XY 0.00069 -0.00156 -0.00358 0.00228 -0.00187 71 4XZ 0.00020 -0.00051 -0.00062 -0.00058 -0.00082 72 4YZ 0.00058 -0.00119 -0.00252 0.00109 -0.00017 73 9 H 1S 0.00470 -0.00813 -0.00840 0.01012 -0.00816 74 2S 0.00337 -0.00758 -0.00914 0.00922 -0.01001 21 22 23 24 25 21 3S 0.41887 22 3PX 0.02056 0.09027 23 3PY -0.01034 0.00140 0.09008 24 3PZ 0.03007 0.00869 -0.00231 0.10666 25 4XX -0.00444 -0.00142 -0.00481 0.00418 0.00179 26 4YY -0.00026 -0.00410 0.00334 0.00478 -0.00023 27 4ZZ 0.00039 0.00106 0.00126 -0.01072 -0.00081 28 4XY 0.00166 -0.00455 -0.00722 -0.00125 0.00059 29 4XZ -0.00135 0.00419 -0.00198 0.00027 0.00016 30 4YZ 0.00059 -0.00180 0.00535 0.00053 -0.00018 31 3 H 1S -0.06572 -0.03315 -0.00584 -0.01950 -0.00352 32 2S -0.06625 -0.03824 -0.00434 -0.02841 -0.00598 33 4 H 1S -0.05266 -0.01303 0.00900 -0.02020 0.00865 34 2S -0.04245 -0.02060 0.00778 -0.01912 0.00524 35 5 Cl 1S -0.00405 0.00155 0.00023 0.00033 0.00111 36 2S 0.02234 -0.00628 -0.00199 -0.00065 -0.00480 37 2PX -0.06541 0.02747 0.04836 -0.01600 0.00176 38 2PY -0.04940 0.05738 0.03638 -0.01761 -0.01078 39 2PZ 0.01815 -0.01632 -0.02425 -0.01352 0.00353 40 3S -0.05438 0.00800 0.00074 0.00400 0.00829 41 3PX 0.14425 -0.06916 -0.11405 0.03796 -0.00685 42 3PY 0.09813 -0.14645 -0.09002 0.04107 0.02397 43 3PZ -0.04240 0.04121 0.06169 0.03052 -0.00806 44 4S -0.09641 0.03282 0.03662 -0.01585 0.00119 45 4PX 0.01750 -0.02255 -0.03116 0.00652 -0.00556 46 4PY 0.01160 -0.05233 -0.03405 0.01360 0.01230 47 4PZ -0.01211 0.01437 0.02641 0.00566 -0.00456 48 5XX 0.01570 0.00146 -0.01092 0.00432 0.00029 49 5YY 0.00677 -0.00921 0.00274 0.00308 0.00031 50 5ZZ -0.00602 0.00278 0.00237 -0.00479 -0.00037 51 5XY 0.02250 -0.00949 -0.00869 0.00550 0.00072 52 5XZ -0.00593 0.00305 0.00458 0.00631 -0.00004 53 5YZ -0.00445 0.00420 0.00276 0.00585 -0.00001 54 6 H 1S 0.10548 0.00687 0.00783 -0.12217 -0.00933 55 2S 0.00315 0.00116 0.00494 -0.08944 -0.00764 56 7 H 1S 0.09315 -0.03721 0.10150 0.04424 -0.00673 57 2S -0.01826 -0.03493 0.07628 0.02485 -0.00576 58 8 O 1S -0.00924 -0.00171 0.00160 -0.01093 -0.00024 59 2S 0.01794 0.00264 -0.00023 0.02132 0.00055 60 2PX 0.18904 0.05705 -0.01861 0.07104 -0.00202 61 2PY -0.05861 -0.03770 0.00539 -0.00558 0.00121 62 2PZ 0.12332 0.03794 0.06590 -0.00384 0.00236 63 3S 0.04475 0.00634 -0.01013 0.05007 -0.00083 64 3PX 0.14174 0.04821 -0.01442 0.05022 -0.00155 65 3PY -0.04797 -0.02608 0.00597 -0.00486 -0.00042 66 3PZ 0.10283 0.03519 0.04656 0.00290 0.00226 67 4XX -0.01057 -0.00242 0.00000 -0.00440 0.00008 68 4YY -0.00024 0.00076 0.00005 -0.00004 0.00043 69 4ZZ 0.00473 0.00069 0.00261 -0.00094 -0.00012 70 4XY 0.00007 -0.00054 0.00131 -0.00077 -0.00006 71 4XZ -0.00046 -0.00028 -0.00309 0.00128 -0.00012 72 4YZ -0.00287 -0.00193 0.00031 -0.00045 0.00003 73 9 H 1S -0.03222 -0.00228 0.01195 -0.02160 0.00049 74 2S -0.02248 -0.00028 0.00795 -0.01738 -0.00038 26 27 28 29 30 26 4YY 0.00162 27 4ZZ -0.00073 0.00200 28 4XY -0.00005 -0.00017 0.00148 29 4XZ -0.00026 -0.00006 -0.00020 0.00080 30 4YZ 0.00052 -0.00035 -0.00040 0.00003 0.00077 31 3 H 1S -0.00165 0.00784 -0.00139 0.00483 -0.00220 32 2S -0.00179 0.00949 -0.00120 0.00166 -0.00172 33 4 H 1S -0.00108 -0.00330 0.00532 -0.00070 0.00137 34 2S 0.00130 -0.00301 0.00603 -0.00302 0.00093 35 5 Cl 1S 0.00054 -0.00070 0.00169 -0.00042 -0.00050 36 2S -0.00250 0.00288 -0.00731 0.00189 0.00207 37 2PX -0.00834 0.00350 -0.00912 0.00313 0.00352 38 2PY 0.00484 0.00251 -0.00689 0.00362 0.00254 39 2PZ 0.00303 -0.00547 0.00341 0.00676 0.00578 40 3S 0.00331 -0.00593 0.01328 -0.00330 -0.00340 41 3PX 0.01834 -0.00760 0.01872 -0.00707 -0.00661 42 3PY -0.01388 -0.00516 0.01343 -0.00779 -0.00531 43 3PZ -0.00731 0.01372 -0.00686 -0.01700 -0.01427 44 4S 0.00097 -0.00046 0.00077 -0.00048 -0.00023 45 4PX 0.01011 -0.00262 0.00650 -0.00348 -0.00214 46 4PY -0.00930 -0.00123 0.00450 -0.00289 -0.00283 47 4PZ -0.00462 0.00875 -0.00242 -0.00986 -0.00842 48 5XX 0.00006 -0.00050 0.00088 0.00013 -0.00075 49 5YY 0.00049 -0.00048 0.00024 -0.00058 0.00047 50 5ZZ -0.00047 0.00074 -0.00049 0.00029 0.00012 51 5XY 0.00040 -0.00082 0.00151 -0.00058 -0.00036 52 5XZ 0.00019 -0.00036 -0.00077 -0.00002 0.00007 53 5YZ 0.00018 -0.00043 -0.00062 0.00007 0.00001 54 6 H 1S -0.00843 0.01729 0.00005 -0.00182 -0.00212 55 2S -0.00728 0.01497 -0.00069 -0.00186 -0.00311 56 7 H 1S 0.01159 -0.00529 -0.00814 -0.00363 0.00987 57 2S 0.01131 -0.00501 -0.00683 -0.00211 0.00845 58 8 O 1S -0.00041 -0.00007 0.00076 -0.00011 -0.00027 59 2S 0.00105 0.00023 -0.00148 -0.00034 0.00049 60 2PX -0.00479 0.00312 0.00649 0.00332 -0.00224 61 2PY 0.00559 -0.00278 -0.00757 -0.00276 0.00055 62 2PZ 0.00053 -0.00135 0.00163 0.00044 -0.00165 63 3S 0.00042 0.00028 -0.00174 0.00120 0.00210 64 3PX -0.00362 0.00225 0.00437 0.00264 -0.00220 65 3PY 0.00455 -0.00190 -0.00477 -0.00159 0.00110 66 3PZ -0.00014 -0.00172 0.00146 0.00043 -0.00095 67 4XX 0.00028 -0.00021 -0.00034 -0.00022 0.00001 68 4YY -0.00010 -0.00015 0.00017 -0.00003 -0.00003 69 4ZZ -0.00003 0.00025 0.00018 -0.00001 -0.00019 70 4XY -0.00008 0.00014 0.00054 -0.00011 0.00012 71 4XZ -0.00013 0.00010 0.00017 -0.00003 0.00005 72 4YZ 0.00016 0.00003 -0.00020 0.00003 -0.00001 73 9 H 1S 0.00042 -0.00034 0.00119 -0.00043 0.00063 74 2S 0.00111 -0.00034 0.00186 -0.00032 0.00055 31 32 33 34 35 31 3 H 1S 0.21834 32 2S 0.17589 0.17241 33 4 H 1S -0.02672 -0.05343 0.21778 34 2S -0.05156 -0.06055 0.16341 0.14205 35 5 Cl 1S -0.00101 -0.00122 0.00183 0.00146 2.16073 36 2S 0.00421 0.00417 -0.00806 -0.00661 -0.61792 37 2PX 0.00971 0.01242 -0.02020 -0.04051 0.00359 38 2PY 0.00345 0.00142 -0.01132 -0.00588 0.00288 39 2PZ 0.00122 -0.01546 -0.00147 -0.01192 -0.00080 40 3S -0.01288 -0.01041 0.01884 0.01642 0.04872 41 3PX -0.02781 -0.03207 0.05477 0.10787 -0.00922 42 3PY -0.01041 -0.00472 0.03061 0.01550 -0.00729 43 3PZ -0.00439 0.04515 0.00429 0.03303 0.00202 44 4S -0.00541 -0.00412 0.01691 0.01179 0.06906 45 4PX -0.01380 -0.01385 0.03844 0.06413 -0.00337 46 4PY -0.00656 -0.00389 0.01881 0.00540 -0.00327 47 4PZ 0.00070 0.02942 0.00377 0.02096 0.00093 48 5XX -0.00227 -0.00434 -0.00218 -0.00051 0.02359 49 5YY -0.00113 -0.00039 0.00269 0.00290 0.02336 50 5ZZ 0.00215 0.00268 0.00005 -0.00112 0.02244 51 5XY -0.00193 -0.00236 0.00017 0.00185 0.00100 52 5XZ 0.00061 0.00017 -0.00176 -0.00197 -0.00027 53 5YZ -0.00132 -0.00171 -0.00115 -0.00127 -0.00032 54 6 H 1S 0.02632 0.04735 -0.01341 -0.01128 -0.00265 55 2S 0.05611 0.07983 -0.02050 -0.01896 -0.00259 56 7 H 1S -0.00983 -0.00608 -0.00970 -0.00385 -0.00251 57 2S 0.00245 0.00891 -0.00413 0.00262 -0.00225 58 8 O 1S 0.00266 -0.00755 0.01399 0.01584 0.00008 59 2S -0.01223 0.00989 -0.03014 -0.03159 -0.00015 60 2PX 0.00453 0.01801 -0.03271 -0.05787 0.00190 61 2PY -0.00659 -0.00577 -0.03483 -0.05836 0.00014 62 2PZ -0.08463 -0.16870 0.01140 0.03476 0.00020 63 3S 0.00854 0.05593 -0.07011 -0.07804 0.00015 64 3PX -0.00057 0.00438 -0.02975 -0.04321 0.00118 65 3PY 0.00255 0.00561 -0.02284 -0.03182 -0.00042 66 3PZ -0.07790 -0.13525 0.01306 0.02929 0.00037 67 4XX -0.00167 -0.00240 0.00111 0.00369 -0.00017 68 4YY -0.00278 -0.00367 0.00831 0.00603 0.00004 69 4ZZ 0.00040 -0.00317 -0.00040 0.00053 0.00007 70 4XY -0.00135 -0.00035 0.00464 0.00639 0.00009 71 4XZ 0.00125 0.00561 0.00020 -0.00132 0.00004 72 4YZ 0.00432 0.00280 0.00002 -0.00161 -0.00005 73 9 H 1S -0.01464 -0.02404 0.03534 0.05530 -0.00022 74 2S -0.00961 -0.01838 0.04768 0.05546 -0.00061 36 37 38 39 40 36 2S 2.38930 37 2PX -0.01678 2.09922 38 2PY -0.01443 -0.02459 2.10407 39 2PZ 0.00418 0.00726 0.00731 2.12585 40 3S -0.44904 0.03625 0.02711 -0.00709 1.21898 41 3PX 0.04344 -0.28707 0.06423 -0.01914 -0.08970 42 3PY 0.03641 0.06392 -0.29940 -0.01920 -0.06735 43 3PZ -0.01046 -0.01893 -0.01908 -0.35626 0.01744 44 4S -0.29145 0.05189 0.05914 -0.02065 0.52639 45 4PX 0.01692 -0.17551 0.06750 -0.02126 -0.04507 46 4PY 0.01698 0.06319 -0.18454 -0.01996 -0.03547 47 4PZ -0.00505 -0.01800 -0.01904 -0.24148 0.00922 48 5XX -0.02959 -0.01147 -0.00234 0.00075 -0.00981 49 5YY -0.02860 -0.00103 -0.00843 0.00095 -0.01195 50 5ZZ -0.02451 0.00490 0.00297 0.00061 -0.02058 51 5XY -0.00441 -0.01124 -0.01235 0.00193 0.00982 52 5XZ 0.00122 0.00329 0.00202 -0.00585 -0.00269 53 5YZ 0.00144 0.00173 0.00309 -0.00435 -0.00299 54 6 H 1S 0.01111 0.01162 0.00809 -0.02623 -0.02865 55 2S 0.00958 0.02048 0.01012 -0.05562 -0.01822 56 7 H 1S 0.01033 0.00041 0.02817 0.00800 -0.02774 57 2S 0.00788 -0.00424 0.05477 0.02222 -0.01725 58 8 O 1S -0.00040 -0.00299 0.00037 -0.00067 0.00041 59 2S 0.00080 0.00469 -0.00137 -0.00150 0.00003 60 2PX -0.00492 -0.01492 0.01237 0.00195 0.02821 61 2PY -0.00080 -0.00197 0.01156 -0.00106 -0.00003 62 2PZ 0.00024 0.00382 -0.00096 0.00251 0.00493 63 3S -0.00010 0.02051 -0.00163 0.01747 -0.00148 64 3PX -0.00270 -0.01264 0.01134 -0.00088 0.01895 65 3PY 0.00072 -0.00420 0.01456 0.00405 -0.00186 66 3PZ -0.00073 0.00519 -0.00275 0.00387 0.00544 67 4XX 0.00048 -0.00049 -0.00050 -0.00083 -0.00150 68 4YY -0.00008 -0.00098 -0.00071 -0.00076 0.00091 69 4ZZ -0.00011 -0.00120 0.00008 -0.00102 0.00089 70 4XY -0.00031 -0.00086 -0.00085 -0.00040 0.00060 71 4XZ -0.00014 -0.00084 0.00048 -0.00002 0.00076 72 4YZ 0.00015 -0.00007 0.00038 0.00032 -0.00011 73 9 H 1S -0.00007 -0.00255 -0.00274 -0.00139 -0.00563 74 2S 0.00096 -0.01634 0.01124 -0.00071 0.00100 41 42 43 44 45 41 3PX 0.88078 42 3PY -0.16445 0.90992 43 3PZ 0.04940 0.04956 1.05576 44 4S -0.13167 -0.14603 0.05193 0.27255 45 4PX 0.40461 -0.17231 0.05457 -0.03928 0.20457 46 4PY -0.16248 0.42987 0.05194 -0.05497 -0.11639 47 4PZ 0.04626 0.04933 0.57761 0.02181 0.03558 48 5XX 0.03233 0.00633 -0.00199 -0.00920 0.01172 49 5YY 0.00332 0.02312 -0.00227 -0.00760 -0.00041 50 5ZZ -0.01256 -0.00851 -0.00166 -0.00384 -0.00412 51 5XY 0.03108 0.03395 -0.00515 -0.00728 0.00824 52 5XZ -0.00917 -0.00552 0.01621 0.00196 -0.00268 53 5YZ -0.00461 -0.00840 0.01217 0.00143 -0.00066 54 6 H 1S -0.03109 -0.02160 0.07128 -0.00855 -0.01546 55 2S -0.04869 -0.02232 0.13728 0.00556 -0.01619 56 7 H 1S -0.00125 -0.07615 -0.02165 -0.00547 0.01087 57 2S 0.01142 -0.13267 -0.05651 0.01305 0.02856 58 8 O 1S 0.00748 -0.00087 0.00199 0.00254 0.00488 59 2S -0.01268 0.00279 0.00468 -0.00278 -0.00717 60 2PX 0.04273 -0.03404 -0.00643 -0.03942 -0.01614 61 2PY 0.00407 -0.03015 0.00288 -0.00053 0.00714 62 2PZ -0.00657 0.00329 -0.00787 0.00754 -0.00772 63 3S -0.05268 0.00445 -0.04919 -0.01697 -0.03658 64 3PX 0.03394 -0.02993 0.00378 -0.02646 -0.00944 65 3PY 0.01399 -0.04210 -0.01041 0.00304 0.01404 66 3PZ -0.01212 0.00731 -0.01099 0.00509 -0.01086 67 4XX 0.00084 0.00090 0.00256 0.00251 0.00265 68 4YY 0.00214 0.00140 0.00266 0.00070 0.00137 69 4ZZ 0.00187 -0.00067 0.00346 0.00011 0.00056 70 4XY 0.00202 0.00262 0.00111 0.00067 0.00144 71 4XZ 0.00240 -0.00105 0.00016 -0.00117 0.00055 72 4YZ 0.00060 -0.00118 -0.00078 -0.00013 0.00045 73 9 H 1S 0.00520 0.00907 0.00460 0.01733 0.01544 74 2S 0.04852 -0.03602 0.00193 0.01284 0.03454 46 47 48 49 50 46 4PY 0.21650 47 4PZ 0.03635 0.32030 48 5XX -0.00001 -0.00017 0.00303 49 5YY 0.00913 -0.00076 0.00046 0.00218 50 5ZZ -0.00201 -0.00110 -0.00005 0.00029 0.00154 51 5XY 0.01100 -0.00092 0.00192 0.00132 -0.00139 52 5XZ -0.00107 0.00742 -0.00049 -0.00008 0.00006 53 5YZ -0.00274 0.00532 -0.00018 -0.00026 0.00004 54 6 H 1S -0.00906 0.05649 -0.00162 -0.00258 0.00504 55 2S -0.00267 0.08681 -0.00411 -0.00328 0.00505 56 7 H 1S -0.05416 -0.02035 -0.00747 0.01025 -0.00252 57 2S -0.07534 -0.04018 -0.00825 0.00585 -0.00085 58 8 O 1S 0.00068 0.00188 0.00071 -0.00028 -0.00004 59 2S -0.00112 0.00115 -0.00149 0.00060 -0.00025 60 2PX -0.02222 -0.00312 0.00481 -0.00074 0.00300 61 2PY -0.02110 0.00202 -0.00283 0.00203 -0.00020 62 2PZ 0.00870 -0.00336 0.00456 0.00015 -0.00083 63 3S -0.00266 -0.03087 -0.00308 0.00149 0.00094 64 3PX -0.01780 0.00215 0.00459 -0.00146 0.00179 65 3PY -0.02569 -0.00630 -0.00220 0.00109 -0.00029 66 3PZ 0.00970 -0.00611 0.00362 0.00007 -0.00064 67 4XX 0.00069 0.00142 -0.00001 -0.00013 -0.00028 68 4YY 0.00096 0.00146 0.00002 0.00002 -0.00003 69 4ZZ -0.00021 0.00220 0.00017 0.00000 0.00004 70 4XY 0.00135 0.00073 -0.00016 0.00016 -0.00001 71 4XZ -0.00096 0.00014 -0.00009 0.00001 0.00012 72 4YZ -0.00086 -0.00035 -0.00011 0.00007 0.00002 73 9 H 1S 0.00786 0.00225 -0.00022 -0.00042 -0.00130 74 2S -0.01749 0.00124 0.00037 -0.00071 -0.00063 51 52 53 54 55 51 5XY 0.00366 52 5XZ -0.00084 0.00097 53 5YZ -0.00075 0.00081 0.00074 54 6 H 1S -0.00141 -0.00771 -0.00737 0.21257 55 2S -0.00490 -0.00342 -0.00394 0.14773 0.13008 56 7 H 1S 0.00154 0.00441 0.00248 -0.02654 -0.04145 57 2S -0.00372 0.00378 0.00250 -0.04609 -0.03824 58 8 O 1S -0.00015 -0.00020 -0.00017 0.00279 -0.00444 59 2S 0.00039 0.00046 0.00042 -0.00548 0.00833 60 2PX 0.00675 0.00004 0.00046 0.01433 0.01603 61 2PY -0.00049 0.00075 0.00019 -0.01541 -0.00391 62 2PZ 0.00173 0.00012 -0.00016 0.00455 -0.06519 63 3S 0.00099 0.00103 0.00083 -0.01525 0.01570 64 3PX 0.00467 0.00016 0.00059 0.01152 0.00884 65 3PY -0.00111 0.00056 0.00025 -0.01340 -0.00381 66 3PZ 0.00145 0.00015 0.00015 0.00018 -0.05279 67 4XX -0.00034 -0.00003 0.00000 -0.00064 -0.00117 68 4YY 0.00003 -0.00003 0.00001 -0.00049 -0.00091 69 4ZZ 0.00012 -0.00002 -0.00007 0.00209 -0.00025 70 4XY 0.00004 -0.00010 -0.00010 0.00071 0.00043 71 4XZ 0.00011 -0.00007 -0.00002 0.00056 0.00301 72 4YZ -0.00001 0.00002 -0.00003 -0.00032 0.00043 73 9 H 1S -0.00188 -0.00046 -0.00026 -0.00019 -0.01040 74 2S -0.00128 -0.00070 -0.00027 0.00125 -0.00716 56 57 58 59 60 56 7 H 1S 0.21372 57 2S 0.15577 0.14227 58 8 O 1S -0.00441 -0.00223 2.07470 59 2S 0.01033 0.00437 -0.17647 0.50508 60 2PX -0.03231 -0.08440 -0.03727 0.07108 0.69462 61 2PY 0.03482 0.05862 0.00592 -0.00900 -0.03226 62 2PZ -0.00404 -0.06266 0.02387 -0.03229 0.06761 63 3S 0.02419 0.01276 -0.23520 0.56401 0.23032 64 3PX -0.02852 -0.06676 -0.02955 0.06082 0.47083 65 3PY 0.03164 0.05009 0.00631 -0.01054 -0.05836 66 3PZ -0.00362 -0.04963 0.01959 -0.02999 0.06758 67 4XX 0.00054 0.00400 -0.01358 -0.00495 -0.04663 68 4YY -0.00115 -0.00137 -0.02030 0.00945 0.00074 69 4ZZ -0.00097 -0.00336 -0.01157 -0.00916 0.00892 70 4XY -0.00001 -0.00102 -0.00412 0.00917 -0.00157 71 4XZ -0.00075 0.00052 0.00019 -0.00112 0.01447 72 4YZ 0.00104 0.00178 -0.00003 -0.00003 -0.00013 73 9 H 1S 0.00100 0.00484 -0.03236 0.07644 -0.22010 74 2S 0.00202 0.00740 0.01579 -0.03871 -0.11230 61 62 63 64 65 61 2PY 0.54232 62 2PZ -0.05405 0.78404 63 3S -0.02468 -0.19251 0.71376 64 3PX -0.04210 0.08292 0.16147 0.32328 65 3PY 0.29187 -0.06465 -0.01978 -0.05205 0.16267 66 3PZ -0.05870 0.56392 -0.13982 0.07283 -0.05860 67 4XX -0.00165 -0.00299 -0.01590 -0.03115 0.00180 68 4YY -0.00116 0.00298 0.00849 0.00074 -0.00122 69 4ZZ -0.00096 0.03128 -0.01462 0.00718 -0.00217 70 4XY -0.03057 0.00345 0.00942 -0.00004 -0.01623 71 4XZ 0.00273 -0.03056 0.00888 0.00803 0.00189 72 4YZ 0.01572 -0.00056 -0.00066 -0.00069 0.00843 73 9 H 1S -0.21830 0.07019 0.01735 -0.13506 -0.10673 74 2S -0.12461 0.03645 -0.07899 -0.07148 -0.05983 66 67 68 69 70 66 3PZ 0.40897 67 4XX -0.00322 0.00335 68 4YY 0.00230 0.00007 0.00073 69 4ZZ 0.02235 -0.00044 0.00003 0.00167 70 4XY 0.00330 0.00028 0.00033 -0.00008 0.00209 71 4XZ -0.02130 -0.00104 -0.00013 -0.00102 -0.00028 72 4YZ -0.00135 -0.00014 -0.00001 0.00009 -0.00089 73 9 H 1S 0.05036 0.01656 0.00307 -0.00149 0.01570 74 2S 0.02793 0.00852 0.00102 0.00054 0.00791 71 72 73 74 71 4XZ 0.00170 72 4YZ 0.00001 0.00058 73 9 H 1S -0.00960 -0.00646 0.19481 74 2S -0.00406 -0.00360 0.09247 0.06239 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04995 2 2S -0.01272 0.31859 3 2PX 0.00000 0.00000 0.40235 4 2PY 0.00000 0.00000 0.00000 0.34986 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.41342 6 3S -0.03115 0.22123 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07984 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07925 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08753 10 4XX -0.00124 -0.00361 0.00000 0.00000 0.00000 11 4YY -0.00126 -0.00271 0.00000 0.00000 0.00000 12 4ZZ -0.00137 -0.00141 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00017 -0.00109 -0.00008 -0.00025 17 2S -0.00018 0.00490 0.02191 0.00144 0.00505 18 2PX -0.00095 0.01939 0.03937 0.00662 0.01486 19 2PY -0.00015 0.00309 0.00907 -0.00021 0.00197 20 2PZ -0.00022 0.00462 0.01515 0.00167 -0.00062 21 3S 0.00058 -0.00218 0.02957 0.00216 0.00817 22 3PX -0.00083 0.01297 0.01161 0.00438 0.01036 23 3PY -0.00015 0.00199 0.00546 -0.00118 0.00053 24 3PZ -0.00008 0.00184 0.01111 0.00112 -0.00282 25 4XX -0.00007 0.00159 -0.00062 0.00070 0.00120 26 4YY 0.00000 -0.00029 -0.00055 0.00001 -0.00005 27 4ZZ 0.00000 -0.00016 -0.00021 -0.00015 -0.00010 28 4XY -0.00002 0.00033 0.00084 0.00027 0.00014 29 4XZ -0.00005 0.00083 0.00118 0.00018 0.00001 30 4YZ -0.00001 0.00010 0.00027 0.00004 0.00000 31 3 H 1S -0.00174 0.02872 0.00115 0.00071 0.09672 32 2S -0.00061 0.00921 0.00061 0.00058 0.06146 33 4 H 1S -0.00176 0.03013 0.04945 0.04626 0.00442 34 2S -0.00094 0.01507 0.03174 0.02440 0.00316 35 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 -0.00002 -0.00014 -0.00002 0.00000 41 3PX 0.00000 -0.00024 -0.00104 -0.00001 -0.00001 42 3PY 0.00000 0.00001 -0.00005 0.00000 0.00000 43 3PZ 0.00000 -0.00001 -0.00003 0.00000 -0.00001 44 4S 0.00000 0.00014 -0.00114 -0.00010 0.00005 45 4PX 0.00016 -0.00276 -0.00837 -0.00004 -0.00007 46 4PY -0.00002 0.00041 -0.00011 0.00019 0.00006 47 4PZ 0.00001 -0.00020 -0.00033 0.00004 0.00001 48 5XX 0.00000 0.00001 0.00005 0.00000 0.00000 49 5YY 0.00000 0.00000 -0.00001 0.00000 0.00000 50 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6 H 1S 0.00000 -0.00013 -0.00016 -0.00006 -0.00033 55 2S 0.00012 -0.00232 -0.00146 -0.00054 -0.00611 56 7 H 1S 0.00000 -0.00016 -0.00026 -0.00013 -0.00001 57 2S 0.00016 -0.00274 -0.00397 -0.00200 -0.00019 58 8 O 1S 0.00000 -0.00004 -0.00005 -0.00053 -0.00010 59 2S -0.00002 0.00079 0.00138 0.01084 0.00231 60 2PX -0.00005 0.00234 -0.00053 0.00804 0.00206 61 2PY -0.00025 0.01281 0.00666 0.03282 0.00933 62 2PZ -0.00006 0.00290 0.00179 0.01017 -0.00039 63 3S 0.00085 -0.01044 -0.00234 0.00862 -0.00018 64 3PX -0.00066 0.00577 -0.00558 0.01134 0.00286 65 3PY -0.00250 0.02401 0.00791 0.02645 0.00973 66 3PZ -0.00066 0.00638 0.00225 0.01221 -0.00676 67 4XX -0.00001 0.00023 0.00000 0.00104 0.00038 68 4YY -0.00012 0.00136 0.00111 -0.00121 0.00103 69 4ZZ -0.00001 0.00018 0.00020 0.00081 -0.00002 70 4XY -0.00009 0.00102 0.00016 0.00183 0.00051 71 4XZ -0.00002 0.00027 -0.00002 0.00084 -0.00001 72 4YZ -0.00009 0.00092 0.00035 0.00120 0.00006 73 9 H 1S 0.00000 -0.00039 -0.00001 -0.00157 -0.00005 74 2S 0.00013 -0.00179 -0.00032 -0.00897 -0.00022 6 7 8 9 10 6 3S 0.26912 7 3PX 0.00000 0.05959 8 3PY 0.00000 0.00000 0.07043 9 3PZ 0.00000 0.00000 0.00000 0.06437 10 4XX -0.00330 0.00000 0.00000 0.00000 0.00139 11 4YY -0.00251 0.00000 0.00000 0.00000 -0.00003 12 4ZZ 0.00095 0.00000 0.00000 0.00000 -0.00025 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00045 -0.00076 0.00010 -0.00023 -0.00007 17 2S -0.00048 0.01148 -0.00083 0.00305 0.00152 18 2PX 0.01969 0.00934 0.00148 0.00630 0.00071 19 2PY 0.00377 0.00289 0.00136 0.00086 0.00053 20 2PZ 0.00365 0.00695 0.00099 -0.00241 0.00110 21 3S -0.02665 0.00751 -0.00327 0.00485 0.00391 22 3PX 0.00883 0.00053 0.00035 0.00522 0.00090 23 3PY 0.00234 0.00210 -0.00219 0.00046 0.00034 24 3PZ -0.00088 0.00485 0.00037 -0.00484 0.00116 25 4XX 0.00261 -0.00032 0.00068 0.00081 0.00006 26 4YY -0.00128 -0.00047 -0.00013 -0.00026 0.00000 27 4ZZ -0.00026 -0.00029 -0.00030 -0.00040 -0.00008 28 4XY 0.00014 0.00014 0.00019 0.00003 -0.00006 29 4XZ 0.00046 0.00013 0.00006 0.00016 -0.00001 30 4YZ 0.00005 0.00004 0.00010 0.00000 0.00000 31 3 H 1S 0.04258 0.00112 0.00007 0.05139 -0.00104 32 2S 0.02087 0.00074 0.00010 0.04501 -0.00270 33 4 H 1S 0.03630 0.02592 0.03036 0.00208 0.00060 34 2S 0.01660 0.02575 0.02263 0.00227 0.00085 35 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00003 0.00013 0.00002 0.00000 0.00000 37 2PX 0.00012 0.00022 -0.00003 0.00001 0.00000 38 2PY -0.00001 0.00002 0.00000 0.00000 0.00000 39 2PZ 0.00001 0.00001 -0.00001 0.00002 0.00000 40 3S -0.00026 -0.00138 -0.00021 0.00007 0.00000 41 3PX -0.00619 -0.00786 0.00124 -0.00050 0.00009 42 3PY 0.00089 -0.00074 0.00033 0.00020 0.00001 43 3PZ -0.00032 -0.00017 0.00027 -0.00092 0.00000 44 4S 0.00103 0.00008 -0.00032 0.00011 -0.00014 45 4PX -0.01577 -0.01184 0.00177 -0.00085 0.00029 46 4PY 0.00329 -0.00043 0.00140 0.00039 0.00004 47 4PZ -0.00097 -0.00054 0.00050 -0.00236 -0.00001 48 5XX 0.00002 0.00027 0.00008 0.00001 0.00000 49 5YY -0.00005 -0.00022 -0.00001 0.00000 0.00000 50 5ZZ 0.00002 -0.00002 -0.00001 0.00000 0.00000 51 5XY -0.00004 -0.00008 -0.00001 0.00000 0.00000 52 5XZ 0.00001 0.00003 0.00000 -0.00001 0.00000 53 5YZ 0.00000 0.00001 0.00000 -0.00001 0.00000 54 6 H 1S -0.00156 -0.00155 -0.00076 -0.00186 -0.00001 55 2S -0.00492 -0.00262 -0.00128 -0.00653 -0.00036 56 7 H 1S -0.00305 -0.00101 0.00000 -0.00013 0.00001 57 2S -0.00925 -0.00202 0.00081 -0.00042 -0.00028 58 8 O 1S 0.00099 -0.00023 0.00008 -0.00012 0.00000 59 2S -0.01507 0.00229 -0.00053 0.00119 -0.00008 60 2PX 0.00354 0.00547 0.00065 0.00068 0.00014 61 2PY 0.01004 0.00079 0.00492 0.00365 -0.00050 62 2PZ 0.00329 0.00051 0.00917 0.00209 0.00010 63 3S -0.05454 0.00367 -0.01443 0.00109 0.00029 64 3PX 0.00899 0.01291 -0.00006 0.00137 -0.00065 65 3PY 0.01747 0.00028 0.00133 0.00456 -0.00176 66 3PZ 0.00726 0.00103 0.01594 0.00363 0.00061 67 4XX 0.00090 -0.00046 0.00039 0.00029 -0.00004 68 4YY 0.00098 0.00057 -0.00093 0.00040 0.00002 69 4ZZ 0.00074 0.00022 0.00207 -0.00034 0.00001 70 4XY 0.00042 0.00022 0.00012 0.00008 0.00000 71 4XZ 0.00013 0.00008 0.00018 0.00006 0.00000 72 4YZ 0.00035 0.00002 0.00006 0.00009 -0.00004 73 9 H 1S -0.00196 0.00034 -0.00588 -0.00055 -0.00002 74 2S -0.00131 -0.00010 -0.01021 -0.00078 -0.00006 11 12 13 14 15 11 4YY 0.00227 12 4ZZ -0.00047 0.00276 13 4XY 0.00000 0.00000 0.00266 14 4XZ 0.00000 0.00000 0.00000 0.00079 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00155 16 2 C 1S 0.00000 0.00000 -0.00003 -0.00005 -0.00001 17 2S -0.00023 -0.00028 0.00063 0.00087 0.00017 18 2PX -0.00067 -0.00062 0.00063 0.00130 0.00049 19 2PY 0.00002 -0.00006 0.00021 0.00032 -0.00003 20 2PZ -0.00005 -0.00011 0.00036 0.00001 0.00000 21 3S -0.00067 -0.00185 0.00058 0.00055 0.00016 22 3PX -0.00069 -0.00141 0.00011 0.00018 0.00015 23 3PY -0.00042 0.00024 0.00030 0.00004 0.00005 24 3PZ -0.00031 -0.00055 0.00017 0.00010 0.00000 25 4XX 0.00002 -0.00012 -0.00008 -0.00002 0.00000 26 4YY 0.00001 -0.00001 0.00000 -0.00004 0.00000 27 4ZZ -0.00002 0.00003 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00001 -0.00005 0.00000 0.00001 29 4XZ -0.00004 0.00000 0.00001 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00137 0.00842 0.00001 0.00024 0.00000 32 2S -0.00401 0.00865 0.00000 0.00006 -0.00002 33 4 H 1S 0.00134 -0.00101 0.00478 0.00021 0.00046 34 2S 0.00258 -0.00292 0.00098 0.00003 0.00009 35 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 0.00000 0.00000 0.00000 0.00000 41 3PX 0.00000 -0.00001 0.00004 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4S 0.00007 -0.00001 0.00002 0.00000 0.00000 45 4PX 0.00012 -0.00020 0.00019 -0.00003 0.00000 46 4PY 0.00000 -0.00001 -0.00003 0.00000 0.00000 47 4PZ 0.00000 0.00001 0.00001 0.00001 0.00000 48 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 49 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 50 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6 H 1S 0.00000 0.00007 0.00000 0.00005 0.00001 55 2S -0.00026 0.00110 -0.00002 0.00005 0.00000 56 7 H 1S 0.00003 0.00000 0.00006 0.00000 0.00000 57 2S 0.00039 0.00003 0.00008 -0.00003 -0.00003 58 8 O 1S -0.00007 0.00000 -0.00006 -0.00001 -0.00006 59 2S 0.00176 -0.00009 0.00122 0.00026 0.00126 60 2PX 0.00132 0.00001 0.00028 0.00002 0.00081 61 2PY 0.00053 -0.00005 0.00148 0.00070 0.00250 62 2PZ 0.00240 0.00012 0.00092 -0.00001 -0.00003 63 3S 0.00101 0.00090 0.00144 0.00031 0.00120 64 3PX 0.00175 0.00021 0.00147 0.00003 0.00061 65 3PY 0.00054 0.00036 0.00044 0.00040 0.00101 66 3PZ 0.00364 -0.00135 0.00067 0.00022 0.00106 67 4XX 0.00015 -0.00001 0.00002 0.00000 0.00008 68 4YY 0.00012 -0.00011 -0.00005 0.00002 -0.00001 69 4ZZ 0.00008 -0.00003 0.00005 0.00000 0.00001 70 4XY -0.00007 0.00001 -0.00005 -0.00001 0.00011 71 4XZ 0.00016 0.00000 -0.00001 0.00000 0.00000 72 4YZ -0.00001 0.00000 0.00004 0.00000 -0.00001 73 9 H 1S 0.00033 -0.00002 0.00005 0.00000 -0.00003 74 2S 0.00053 -0.00023 0.00010 0.00001 -0.00010 16 17 18 19 20 16 2 C 1S 2.05285 17 2S -0.01311 0.31781 18 2PX 0.00000 0.00000 0.35705 19 2PY 0.00000 0.00000 0.00000 0.37356 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.43462 21 3S -0.03783 0.27246 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09709 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09853 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11683 25 4XX -0.00123 -0.00439 0.00000 0.00000 0.00000 26 4YY -0.00140 -0.00098 0.00000 0.00000 0.00000 27 4ZZ -0.00146 0.00058 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 -0.00017 -0.00027 -0.00003 -0.00039 32 2S 0.00018 -0.00305 -0.00331 -0.00067 -0.00603 33 4 H 1S 0.00000 -0.00024 -0.00035 0.00002 -0.00004 34 2S 0.00021 -0.00364 -0.00590 0.00012 -0.00036 35 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00003 -0.00014 -0.00013 -0.00001 37 2PX 0.00000 -0.00007 -0.00037 -0.00034 -0.00003 38 2PY 0.00000 -0.00005 -0.00034 -0.00024 -0.00002 39 2PZ 0.00000 0.00000 -0.00003 -0.00002 0.00001 40 3S 0.00002 -0.00174 0.00355 0.00380 0.00044 41 3PX -0.00032 0.00688 0.01807 0.01972 0.00193 42 3PY -0.00024 0.00547 0.01962 0.01135 0.00129 43 3PZ -0.00002 0.00047 0.00166 0.00129 -0.00138 44 4S 0.00105 -0.01149 -0.00415 -0.00445 -0.00044 45 4PX 0.00004 0.00001 0.00553 0.00704 0.00076 46 4PY 0.00003 0.00085 0.00784 0.00191 0.00044 47 4PZ 0.00000 0.00012 0.00069 0.00047 -0.00590 48 5XX -0.00001 0.00066 -0.00016 0.00206 0.00018 49 5YY -0.00001 0.00033 0.00149 -0.00036 0.00014 50 5ZZ 0.00000 -0.00011 -0.00019 -0.00013 0.00002 51 5XY -0.00002 0.00126 0.00167 0.00120 0.00027 52 5XZ 0.00000 0.00010 0.00015 0.00025 0.00029 53 5YZ 0.00000 0.00008 0.00024 0.00009 0.00024 54 6 H 1S -0.00186 0.03088 0.00046 0.00009 0.09985 55 2S -0.00056 0.01063 0.00013 0.00010 0.05543 56 7 H 1S -0.00182 0.02999 0.01004 0.07596 0.01465 57 2S -0.00030 0.00768 0.00685 0.04491 0.00806 58 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 -0.00001 -0.00002 0.00000 60 2PX 0.00000 -0.00004 -0.00011 -0.00009 0.00000 61 2PY 0.00000 -0.00002 -0.00009 -0.00004 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 0.00005 -0.00015 -0.00070 0.00003 64 3PX 0.00007 -0.00190 -0.00273 -0.00246 -0.00004 65 3PY 0.00003 -0.00078 -0.00215 -0.00114 0.00001 66 3PZ 0.00000 -0.00006 -0.00010 -0.00002 0.00017 67 4XX 0.00000 -0.00001 -0.00001 0.00000 0.00000 68 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 69 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XY 0.00000 0.00001 0.00004 0.00002 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 9 H 1S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 74 2S 0.00001 -0.00029 -0.00019 -0.00040 -0.00005 21 22 23 24 25 21 3S 0.41887 22 3PX 0.00000 0.09027 23 3PY 0.00000 0.00000 0.09008 24 3PZ 0.00000 0.00000 0.00000 0.10666 25 4XX -0.00280 0.00000 0.00000 0.00000 0.00179 26 4YY -0.00016 0.00000 0.00000 0.00000 -0.00008 27 4ZZ 0.00025 0.00000 0.00000 0.00000 -0.00027 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 -0.00461 -0.00346 0.00027 -0.00293 -0.00002 32 2S -0.01682 -0.00879 0.00044 -0.00941 -0.00051 33 4 H 1S -0.00391 -0.00249 0.00025 -0.00078 0.00014 34 2S -0.01115 -0.00848 0.00047 -0.00159 0.00067 35 5 Cl 1S -0.00002 -0.00002 0.00000 0.00000 0.00000 36 2S 0.00096 0.00053 0.00015 -0.00001 -0.00001 37 2PX -0.00087 -0.00036 -0.00113 -0.00011 0.00000 38 2PY -0.00059 -0.00135 -0.00030 -0.00011 -0.00003 39 2PZ -0.00006 -0.00011 -0.00015 -0.00015 0.00000 40 3S -0.01158 -0.00249 -0.00021 0.00032 0.00066 41 3PX 0.02366 0.00625 0.02550 0.00246 -0.00057 42 3PY 0.01445 0.03274 0.00380 0.00239 0.00283 43 3PZ 0.00181 0.00267 0.00359 0.00432 0.00028 44 4S -0.03827 -0.01235 -0.01237 -0.00155 0.00021 45 4PX 0.00716 -0.00017 0.01085 0.00066 -0.00116 46 4PY 0.00426 0.01823 -0.00282 0.00123 0.00320 47 4PZ 0.00129 0.00145 0.00239 0.00209 0.00034 48 5XX 0.00273 -0.00029 0.00288 0.00033 0.00002 49 5YY 0.00111 0.00256 -0.00045 0.00022 0.00003 50 5ZZ -0.00077 -0.00060 -0.00046 -0.00015 -0.00001 51 5XY 0.00172 0.00052 0.00029 0.00018 0.00007 52 5XZ 0.00013 0.00005 0.00015 0.00046 0.00000 53 5YZ 0.00009 0.00014 0.00002 0.00038 0.00000 54 6 H 1S 0.03972 0.00027 0.00021 0.06264 -0.00111 55 2S 0.00222 0.00005 0.00015 0.05190 -0.00268 56 7 H 1S 0.03504 0.00576 0.04593 0.00844 -0.00099 57 2S -0.01284 0.00612 0.03908 0.00537 -0.00206 58 8 O 1S -0.00003 -0.00002 -0.00001 0.00000 0.00000 59 2S 0.00051 0.00018 0.00001 0.00006 0.00000 60 2PX -0.00387 -0.00198 -0.00085 -0.00014 0.00000 61 2PY -0.00111 -0.00172 -0.00015 -0.00001 0.00000 62 2PZ -0.00010 -0.00007 0.00012 -0.00006 0.00000 63 3S 0.00465 0.00113 0.00167 0.00035 -0.00002 64 3PX -0.01999 -0.00680 -0.00323 -0.00047 0.00007 65 3PY -0.00626 -0.00584 -0.00063 -0.00004 -0.00002 66 3PZ -0.00056 -0.00033 0.00040 0.00029 -0.00001 67 4XX -0.00057 -0.00022 0.00000 -0.00002 0.00000 68 4YY -0.00001 0.00009 0.00000 0.00000 0.00000 69 4ZZ 0.00015 0.00005 -0.00018 0.00000 0.00000 70 4XY 0.00000 0.00003 0.00006 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00001 -0.00003 0.00000 72 4YZ 0.00000 0.00001 0.00000 -0.00001 0.00000 73 9 H 1S -0.00076 -0.00008 -0.00083 -0.00017 0.00000 74 2S -0.00294 -0.00003 -0.00185 -0.00045 -0.00001 26 27 28 29 30 26 4YY 0.00162 27 4ZZ -0.00024 0.00200 28 4XY 0.00000 0.00000 0.00148 29 4XZ 0.00000 0.00000 0.00000 0.00080 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00077 31 3 H 1S 0.00000 0.00008 0.00000 0.00005 0.00001 32 2S -0.00013 0.00099 0.00002 0.00008 0.00003 33 4 H 1S 0.00000 -0.00001 0.00002 0.00000 0.00000 34 2S 0.00009 -0.00022 0.00009 -0.00006 0.00000 35 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S -0.00001 0.00000 -0.00003 0.00000 0.00000 37 2PX -0.00002 0.00000 -0.00004 0.00000 0.00000 38 2PY 0.00001 0.00000 -0.00003 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00023 -0.00019 0.00107 0.00008 0.00007 41 3PX 0.00210 -0.00037 0.00186 0.00020 0.00024 42 3PY -0.00083 -0.00023 0.00109 0.00028 0.00011 43 3PZ 0.00022 -0.00001 0.00024 0.00053 0.00040 44 4S 0.00017 -0.00007 0.00005 0.00001 0.00000 45 4PX 0.00281 -0.00061 0.00022 0.00003 0.00005 46 4PY -0.00164 -0.00026 0.00008 0.00007 0.00001 47 4PZ 0.00033 -0.00034 0.00006 0.00062 0.00048 48 5XX 0.00001 -0.00001 0.00009 0.00000 0.00003 49 5YY 0.00002 -0.00001 0.00002 0.00002 -0.00001 50 5ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 51 5XY 0.00003 -0.00003 0.00017 0.00003 0.00001 52 5XZ -0.00001 0.00000 0.00003 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00002 0.00000 0.00000 54 6 H 1S -0.00100 0.00782 0.00000 0.00008 0.00007 55 2S -0.00256 0.00645 0.00000 0.00002 0.00002 56 7 H 1S 0.00438 -0.00086 0.00126 0.00024 0.00188 57 2S 0.00467 -0.00181 0.00025 0.00003 0.00038 58 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 61 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00001 0.00000 0.00004 0.00000 0.00000 64 3PX 0.00021 -0.00006 0.00021 -0.00001 -0.00001 65 3PY 0.00017 -0.00004 0.00020 0.00000 0.00000 66 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 67 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00005 -0.00001 -0.00004 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.21834 32 2S 0.11578 0.17241 33 4 H 1S -0.00050 -0.00803 0.21778 34 2S -0.00775 -0.02444 0.10757 0.14205 35 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16073 36 2S 0.00000 0.00001 0.00000 0.00000 -0.16511 37 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 40 3S 0.00000 -0.00025 0.00000 0.00005 0.00054 41 3PX -0.00002 -0.00101 0.00000 0.00053 0.00000 42 3PY 0.00000 -0.00004 0.00000 0.00003 0.00000 43 3PZ 0.00000 0.00077 0.00000 0.00000 0.00000 44 4S -0.00008 -0.00039 0.00003 0.00028 0.00235 45 4PX -0.00064 -0.00251 0.00028 0.00393 0.00000 46 4PY -0.00008 -0.00019 0.00006 0.00015 0.00000 47 4PZ 0.00002 0.00289 0.00000 0.00003 0.00000 48 5XX 0.00000 -0.00010 0.00000 0.00000 0.00006 49 5YY 0.00000 0.00000 0.00000 0.00000 0.00006 50 5ZZ 0.00000 0.00004 0.00000 0.00000 0.00006 51 5XY 0.00000 -0.00001 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 54 6 H 1S 0.00000 0.00038 -0.00001 -0.00040 0.00000 55 2S 0.00045 0.00526 -0.00072 -0.00313 0.00000 56 7 H 1S -0.00001 -0.00022 -0.00001 -0.00014 0.00000 57 2S 0.00009 0.00147 -0.00015 0.00044 0.00000 58 8 O 1S 0.00000 -0.00007 0.00000 0.00018 0.00000 59 2S -0.00002 0.00068 -0.00009 -0.00255 0.00000 60 2PX -0.00001 -0.00030 -0.00003 -0.00050 0.00000 61 2PY -0.00001 -0.00018 -0.00020 -0.00365 0.00000 62 2PZ -0.00026 -0.00756 0.00001 0.00038 0.00000 63 3S 0.00033 0.01100 -0.00337 -0.01717 0.00000 64 3PX 0.00002 -0.00038 -0.00054 -0.00189 0.00000 65 3PY 0.00016 0.00092 -0.00304 -0.01011 0.00000 66 3PZ -0.00699 -0.03221 0.00031 0.00164 0.00000 67 4XX -0.00001 -0.00020 0.00000 0.00033 0.00000 68 4YY -0.00002 -0.00035 0.00022 0.00093 0.00000 69 4ZZ 0.00001 -0.00037 0.00000 0.00005 0.00000 70 4XY 0.00001 0.00001 0.00003 0.00010 0.00000 71 4XZ -0.00001 -0.00014 0.00000 0.00000 0.00000 72 4YZ 0.00006 0.00013 0.00000 -0.00003 0.00000 73 9 H 1S -0.00002 -0.00123 0.00000 0.00089 0.00000 74 2S -0.00049 -0.00382 0.00077 0.00563 0.00000 36 37 38 39 40 36 2S 2.38930 37 2PX 0.00000 2.09922 38 2PY 0.00000 0.00000 2.10407 39 2PZ 0.00000 0.00000 0.00000 2.12585 40 3S -0.15079 0.00000 0.00000 0.00000 1.21898 41 3PX 0.00000 -0.09342 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 -0.09743 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 -0.11594 0.00000 44 4S -0.07451 0.00000 0.00000 0.00000 0.43473 45 4PX 0.00000 -0.01253 0.00000 0.00000 0.00000 46 4PY 0.00000 0.00000 -0.01317 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.00000 -0.01724 0.00000 48 5XX -0.00454 0.00000 0.00000 0.00000 -0.00712 49 5YY -0.00438 0.00000 0.00000 0.00000 -0.00867 50 5ZZ -0.00376 0.00000 0.00000 0.00000 -0.01494 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00015 55 2S 0.00012 0.00008 0.00004 0.00023 -0.00155 56 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00014 57 2S 0.00010 -0.00001 0.00033 0.00000 -0.00145 58 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PX 0.00000 0.00000 0.00000 0.00000 -0.00019 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 74 2S 0.00000 -0.00004 -0.00001 0.00000 0.00004 41 42 43 44 45 41 3PX 0.88078 42 3PY 0.00000 0.90992 43 3PZ 0.00000 0.00000 1.05576 44 4S 0.00000 0.00000 0.00000 0.27255 45 4PX 0.25261 0.00000 0.00000 0.00000 0.20457 46 4PY 0.00000 0.26838 0.00000 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.36062 0.00000 0.00000 48 5XX 0.00000 0.00000 0.00000 -0.00560 0.00000 49 5YY 0.00000 0.00000 0.00000 -0.00462 0.00000 50 5ZZ 0.00000 0.00000 0.00000 -0.00234 0.00000 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6 H 1S -0.00024 -0.00015 -0.00056 -0.00049 -0.00148 55 2S -0.00317 -0.00129 -0.00905 0.00121 -0.00378 56 7 H 1S -0.00001 -0.00088 -0.00001 -0.00031 0.00073 57 2S 0.00052 -0.01299 -0.00015 0.00282 0.00469 58 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00001 59 2S 0.00000 0.00000 0.00000 -0.00002 -0.00018 60 2PX -0.00001 0.00000 0.00000 0.00027 0.00038 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00003 62 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 63 3S -0.00031 0.00000 0.00003 -0.00055 -0.00344 64 3PX -0.00070 -0.00010 0.00001 0.00181 0.00160 65 3PY 0.00005 -0.00006 0.00000 0.00003 0.00042 66 3PZ -0.00002 0.00000 -0.00002 0.00003 -0.00019 67 4XX 0.00000 0.00000 0.00000 0.00005 0.00016 68 4YY 0.00000 0.00000 0.00000 0.00001 0.00004 69 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 70 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 9 H 1S 0.00001 -0.00001 0.00000 0.00046 0.00119 74 2S 0.00253 0.00088 0.00000 0.00170 0.00858 46 47 48 49 50 46 4PY 0.21650 47 4PZ 0.00000 0.32030 48 5XX 0.00000 0.00000 0.00303 49 5YY 0.00000 0.00000 0.00015 0.00218 50 5ZZ 0.00000 0.00000 -0.00002 0.00010 0.00154 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6 H 1S -0.00077 -0.00548 0.00000 -0.00001 0.00001 55 2S -0.00055 -0.02050 -0.00025 -0.00019 0.00031 56 7 H 1S -0.00781 -0.00008 -0.00001 0.00005 0.00000 57 2S -0.02655 -0.00038 -0.00043 0.00049 -0.00004 58 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PX -0.00009 -0.00001 0.00000 0.00000 0.00000 61 2PY -0.00005 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 63 3S 0.00004 0.00026 -0.00001 0.00000 0.00000 64 3PX -0.00053 0.00004 -0.00006 0.00000 0.00000 65 3PY -0.00067 0.00002 0.00000 0.00000 0.00000 66 3PZ -0.00003 -0.00018 0.00000 0.00000 0.00000 67 4XX -0.00001 -0.00001 0.00000 0.00000 0.00000 68 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 9 H 1S -0.00028 -0.00001 0.00000 0.00000 0.00000 74 2S 0.00203 -0.00001 0.00002 -0.00002 -0.00001 51 52 53 54 55 51 5XY 0.00366 52 5XZ 0.00000 0.00097 53 5YZ 0.00000 0.00000 0.00074 54 6 H 1S 0.00000 0.00003 0.00002 0.21257 55 2S -0.00014 0.00011 0.00011 0.09725 0.13008 56 7 H 1S 0.00001 0.00000 0.00000 -0.00047 -0.00607 57 2S -0.00012 0.00000 0.00000 -0.00676 -0.01519 58 8 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 59 2S 0.00000 0.00000 0.00000 0.00000 0.00014 60 2PX 0.00000 0.00000 0.00000 0.00000 -0.00018 61 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00049 63 3S 0.00000 0.00000 0.00000 -0.00008 0.00110 64 3PX 0.00001 0.00000 0.00000 -0.00015 -0.00078 65 3PY 0.00000 0.00000 0.00000 -0.00017 -0.00034 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00315 67 4XX 0.00000 0.00000 0.00000 0.00000 -0.00004 68 4YY 0.00000 0.00000 0.00000 0.00000 -0.00003 69 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 70 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 72 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 73 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 74 2S 0.00002 0.00000 0.00000 0.00001 -0.00058 56 57 58 59 60 56 7 H 1S 0.21372 57 2S 0.10254 0.14227 58 8 O 1S 0.00000 0.00000 2.07470 59 2S 0.00000 0.00001 -0.04124 0.50508 60 2PX 0.00000 0.00014 0.00000 0.00000 0.69462 61 2PY 0.00000 0.00012 0.00000 0.00000 0.00000 62 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 63 3S 0.00001 0.00019 -0.03934 0.43070 0.00000 64 3PX 0.00002 0.00157 0.00000 0.00000 0.23613 65 3PY 0.00003 0.00145 0.00000 0.00000 0.00000 66 3PZ 0.00000 -0.00018 0.00000 0.00000 0.00000 67 4XX 0.00000 0.00002 -0.00046 -0.00271 0.00000 68 4YY 0.00000 -0.00001 -0.00068 0.00517 0.00000 69 4ZZ 0.00000 -0.00001 -0.00039 -0.00501 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 9 H 1S 0.00000 0.00001 -0.00107 0.01830 0.04145 74 2S 0.00000 0.00017 0.00107 -0.01453 0.01119 61 62 63 64 65 61 2PY 0.54232 62 2PZ 0.00000 0.78404 63 3S 0.00000 0.00000 0.71376 64 3PX 0.00000 0.00000 0.00000 0.32328 65 3PY 0.14638 0.00000 0.00000 0.00000 0.16267 66 3PZ 0.00000 0.28282 0.00000 0.00000 0.00000 67 4XX 0.00000 0.00000 -0.01111 0.00000 0.00000 68 4YY 0.00000 0.00000 0.00594 0.00000 0.00000 69 4ZZ 0.00000 0.00000 -0.01022 0.00000 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 9 H 1S 0.04339 0.00392 0.00728 0.05291 0.04412 74 2S 0.01311 0.00108 -0.05350 0.02328 0.02056 66 67 68 69 70 66 3PZ 0.40897 67 4XX 0.00000 0.00335 68 4YY 0.00000 0.00002 0.00073 69 4ZZ 0.00000 -0.00015 0.00001 0.00167 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00209 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 9 H 1S 0.00585 0.00557 0.00109 -0.00026 0.00502 74 2S 0.00270 0.00364 0.00044 0.00021 0.00047 71 72 73 74 71 4XZ 0.00170 72 4YZ 0.00000 0.00058 73 9 H 1S 0.00086 0.00061 0.19481 74 2S 0.00007 0.00006 0.06088 0.06239 Gross orbital populations: 1 1 1 C 1S 1.99195 2 2S 0.68968 3 2PX 0.70416 4 2PY 0.62927 5 2PZ 0.71910 6 3S 0.52834 7 3PX 0.23500 8 3PY 0.20845 9 3PZ 0.27088 10 4XX -0.00164 11 4YY 0.00532 12 4ZZ 0.00934 13 4XY 0.01962 14 4XZ 0.00656 15 4YZ 0.01147 16 2 C 1S 1.99211 17 2S 0.69319 18 2PX 0.62935 19 2PY 0.65488 20 2PZ 0.75206 21 3S 0.67820 22 3PX 0.26080 23 3PY 0.31163 24 3PZ 0.36061 25 4XX -0.00122 26 4YY 0.00501 27 4ZZ 0.00914 28 4XY 0.01043 29 4XZ 0.00602 30 4YZ 0.00517 31 3 H 1S 0.53383 32 2S 0.32076 33 4 H 1S 0.53253 34 2S 0.30599 35 5 Cl 1S 1.99865 36 2S 1.98793 37 2PX 1.99029 38 2PY 1.99076 39 2PZ 1.99238 40 3S 1.46118 41 3PX 1.13121 42 3PY 1.16103 43 3PZ 1.30631 44 4S 0.54556 45 4PX 0.45028 46 4PY 0.47497 47 4PZ 0.64051 48 5XX -0.00594 49 5YY -0.01003 50 5ZZ -0.02149 51 5XY 0.01070 52 5XZ 0.00276 53 5YZ 0.00218 54 6 H 1S 0.52472 55 2S 0.26859 56 7 H 1S 0.52620 57 2S 0.28195 58 8 O 1S 1.99245 59 2S 0.90200 60 2PX 1.00077 61 2PY 0.82351 62 2PZ 1.09774 63 3S 0.97602 64 3PX 0.63859 65 3PY 0.43613 66 3PZ 0.71157 67 4XX 0.00063 68 4YY 0.01679 69 4ZZ -0.01045 70 4XY 0.01210 71 4XZ 0.00415 72 4YZ 0.00434 73 9 H 1S 0.47401 74 2S 0.12098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.822646 0.323735 0.366942 0.371814 -0.052676 -0.031456 2 C 0.323735 5.293804 -0.058438 -0.037119 0.214757 0.359422 3 H 0.366942 -0.058438 0.622319 -0.040727 -0.001606 0.006093 4 H 0.371814 -0.037119 -0.040727 0.574982 0.005363 -0.004255 5 Cl -0.052676 0.214757 -0.001606 0.005363 17.017693 -0.047541 6 H -0.031456 0.359422 0.006093 -0.004255 -0.047541 0.537148 7 H -0.024110 0.336285 0.001339 0.000144 -0.041614 -0.028490 8 O 0.283685 -0.057012 -0.035770 -0.038968 -0.002204 0.003072 9 H -0.033082 -0.008064 -0.005562 0.007290 0.017060 -0.000676 7 8 9 1 C -0.024110 0.283685 -0.033082 2 C 0.336285 -0.057012 -0.008064 3 H 0.001339 -0.035770 -0.005562 4 H 0.000144 -0.038968 0.007290 5 Cl -0.041614 -0.002204 0.017060 6 H -0.028490 0.003072 -0.000676 7 H 0.561079 0.003349 0.000177 8 O 0.003349 8.211282 0.238892 9 H 0.000177 0.238892 0.378954 Mulliken atomic charges: 1 1 C -0.027499 2 C -0.367370 3 H 0.145410 4 H 0.161478 5 Cl -0.109231 6 H 0.206684 7 H 0.191842 8 O -0.606326 9 H 0.405011 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.279389 2 C 0.031157 3 H 0.000000 4 H 0.000000 5 Cl -0.109231 6 H 0.000000 7 H 0.000000 8 O -0.201315 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.468610 2 C 0.350966 3 H -0.068027 4 H -0.030960 5 Cl -0.353879 6 H -0.025321 7 H -0.031212 8 O -0.582328 9 H 0.272152 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.369623 2 C 0.294433 3 H 0.000000 4 H 0.000000 5 Cl -0.353879 6 H 0.000000 7 H 0.000000 8 O -0.310176 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 424.9160 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1928 Y= 1.4236 Z= 0.3938 Tot= 1.4896 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2594 YY= -27.7199 ZZ= -31.3555 XY= 1.7169 XZ= 1.2996 YZ= -0.8088 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1478 YY= 4.3917 ZZ= 0.7561 XY= 1.7169 XZ= 1.2996 YZ= -0.8088 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.8089 YYY= -5.9957 ZZZ= -1.2985 XYY= 1.2426 XXY= 3.4818 XXZ= 2.2299 XZZ= 0.8323 YZZ= -0.1874 YYZ= 0.2226 XYZ= -0.5179 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.9382 YYYY= -105.5903 ZZZZ= -53.9224 XXXY= 14.4397 XXXZ= 0.1103 YYYX= -7.3023 YYYZ= 0.9909 ZZZX= -0.1394 ZZZY= -1.0851 XXYY= -75.8944 XXZZ= -70.4650 YYZZ= -29.3079 XXYZ= -1.9659 YYXZ= -1.0360 ZZXY= -0.8823 N-N= 1.628045803003D+02 E-N=-1.780012881705D+03 KE= 6.118364045747D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.54168 136.90706 2 (A)--O -19.15251 29.02890 3 (A)--O -10.25345 15.88533 4 (A)--O -10.25014 15.88657 5 (A)--O -9.45827 21.54761 6 (A)--O -7.22199 20.53621 7 (A)--O -7.21265 20.55281 8 (A)--O -7.21226 20.55475 9 (A)--O -1.02883 2.48166 10 (A)--O -0.85690 2.47122 11 (A)--O -0.73888 2.02646 12 (A)--O -0.62736 1.71032 13 (A)--O -0.52392 1.41210 14 (A)--O -0.47824 1.26208 15 (A)--O -0.45771 1.60033 16 (A)--O -0.42548 1.32024 17 (A)--O -0.39460 1.95032 18 (A)--O -0.34325 2.03086 19 (A)--O -0.31178 2.27165 20 (A)--O -0.30472 2.26099 21 (A)--O -0.27877 2.22074 22 (A)--V 0.01690 2.17357 23 (A)--V 0.07979 1.31720 24 (A)--V 0.10628 1.07842 25 (A)--V 0.13161 0.97680 26 (A)--V 0.14448 1.10348 27 (A)--V 0.16088 1.16478 28 (A)--V 0.21084 1.69612 29 (A)--V 0.21390 1.81264 30 (A)--V 0.40061 2.45806 31 (A)--V 0.44411 2.38832 32 (A)--V 0.45734 2.66039 33 (A)--V 0.48760 2.72902 34 (A)--V 0.51451 2.02630 35 (A)--V 0.53988 2.10126 36 (A)--V 0.56048 2.22721 37 (A)--V 0.57460 2.07541 38 (A)--V 0.65508 2.31278 39 (A)--V 0.65853 2.26941 40 (A)--V 0.78590 2.52791 41 (A)--V 0.83611 2.69862 42 (A)--V 0.84024 2.60684 43 (A)--V 0.85138 2.88367 44 (A)--V 0.87730 2.61632 45 (A)--V 0.89105 2.72577 46 (A)--V 0.89913 2.70677 47 (A)--V 0.94168 2.72662 48 (A)--V 0.96578 2.66734 49 (A)--V 0.97455 2.45652 50 (A)--V 1.02088 2.98433 51 (A)--V 1.06794 2.97201 52 (A)--V 1.10791 3.00019 53 (A)--V 1.21143 2.82403 54 (A)--V 1.38469 2.55463 55 (A)--V 1.49309 2.72849 56 (A)--V 1.52205 2.60215 57 (A)--V 1.57265 2.71280 58 (A)--V 1.72018 3.00288 59 (A)--V 1.79486 2.97151 60 (A)--V 1.89802 3.20384 61 (A)--V 1.92327 3.38748 62 (A)--V 2.06273 3.62497 63 (A)--V 2.12994 3.60397 64 (A)--V 2.15699 3.69962 65 (A)--V 2.23934 3.62554 66 (A)--V 2.35516 3.72178 67 (A)--V 2.38173 3.78135 68 (A)--V 2.49063 3.84357 69 (A)--V 2.62594 4.19353 70 (A)--V 2.81397 4.56393 71 (A)--V 3.73665 10.34770 72 (A)--V 4.09895 11.17021 73 (A)--V 4.28688 13.62856 74 (A)--V 4.37737 10.62875 Total kinetic energy from orbitals= 6.118364045747D+02 Exact polarizability: 40.563 5.439 36.021 -1.176 -0.495 28.236 Approx polarizability: 53.654 9.415 50.500 -3.736 -0.838 38.515 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054315 0.000040464 0.000102560 2 6 -0.000028461 0.000020020 -0.000012299 3 1 -0.000010158 -0.000016072 -0.000004672 4 1 0.000014734 0.000009463 -0.000020413 5 17 0.000008687 -0.000007073 0.000001727 6 1 -0.000010941 0.000002593 0.000010916 7 1 0.000015184 -0.000009487 -0.000006697 8 8 -0.000070055 -0.000038424 -0.000078001 9 1 0.000026695 -0.000001485 0.000006879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102560 RMS 0.000034181 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000054( 1) 0.000040( 10) 0.000103( 19) 2 C -0.000028( 2) 0.000020( 11) -0.000012( 20) 3 H -0.000010( 3) -0.000016( 12) -0.000005( 21) 4 H 0.000015( 4) 0.000009( 13) -0.000020( 22) 5 Cl 0.000009( 5) -0.000007( 14) 0.000002( 23) 6 H -0.000011( 6) 0.000003( 15) 0.000011( 24) 7 H 0.000015( 7) -0.000009( 16) -0.000007( 25) 8 O -0.000070( 8) -0.000038( 17) -0.000078( 26) 9 H 0.000027( 9) -0.000001( 18) 0.000007( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000102560 RMS 0.000034181 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. 74 basis functions, 156 primitive gaussians, 74 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.8045803003 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 162.8045803003 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= 4598310. SCF Done: E(RB+HF-LYP) = -614.631177499 A.U. after 10 cycles Convg = 0.1863D-08 -V/T = 2.0046 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 74 NOA= 21 NOB= 21 NVA= 53 NVB= 53 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4282107. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 34.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53905 -19.15616 -10.25310 -10.25279 -9.45558 Alpha occ. eigenvalues -- -7.21937 -7.20994 -7.20954 -1.03236 -0.85506 Alpha occ. eigenvalues -- -0.73960 -0.62849 -0.52644 -0.47903 -0.45915 Alpha occ. eigenvalues -- -0.42643 -0.39463 -0.34637 -0.30995 -0.30193 Alpha occ. eigenvalues -- -0.28160 Alpha virt. eigenvalues -- 0.01876 0.07766 0.10421 0.13093 0.14322 Alpha virt. eigenvalues -- 0.15783 0.20953 0.21121 0.40511 0.44691 Alpha virt. eigenvalues -- 0.46039 0.48985 0.51380 0.53756 0.56014 Alpha virt. eigenvalues -- 0.57505 0.65321 0.65773 0.78242 0.83534 Alpha virt. eigenvalues -- 0.84112 0.84941 0.87810 0.89178 0.89801 Alpha virt. eigenvalues -- 0.94031 0.96637 0.97383 1.01922 1.06580 Alpha virt. eigenvalues -- 1.10715 1.20971 1.38301 1.49163 1.51997 Alpha virt. eigenvalues -- 1.56951 1.71801 1.79203 1.89685 1.92193 Alpha virt. eigenvalues -- 2.06062 2.12825 2.15619 2.23778 2.35261 Alpha virt. eigenvalues -- 2.37917 2.48765 2.62404 2.81026 3.73256 Alpha virt. eigenvalues -- 4.09903 4.28816 4.37637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825323 0.325959 0.366805 0.369539 -0.052608 -0.031982 2 C 0.325959 5.286976 -0.057671 -0.037196 0.218016 0.359389 3 H 0.366805 -0.057671 0.622699 -0.041453 -0.001441 0.006100 4 H 0.369539 -0.037196 -0.041453 0.585829 0.005394 -0.004213 5 Cl -0.052608 0.218016 -0.001441 0.005394 17.002365 -0.047311 6 H -0.031982 0.359389 0.006100 -0.004213 -0.047311 0.538696 7 H -0.024701 0.337361 0.001221 0.000182 -0.041331 -0.028628 8 O 0.282834 -0.057013 -0.035923 -0.039538 -0.002498 0.002924 9 H -0.033356 -0.007722 -0.005520 0.007377 0.017598 -0.000664 7 8 9 1 C -0.024701 0.282834 -0.033356 2 C 0.337361 -0.057013 -0.007722 3 H 0.001221 -0.035923 -0.005520 4 H 0.000182 -0.039538 0.007377 5 Cl -0.041331 -0.002498 0.017598 6 H -0.028628 0.002924 -0.000664 7 H 0.558405 0.003334 0.000186 8 O 0.003334 8.217669 0.239172 9 H 0.000186 0.239172 0.376792 Mulliken atomic charges: 1 1 C -0.027814 2 C -0.368099 3 H 0.145183 4 H 0.154079 5 Cl -0.098183 6 H 0.205690 7 H 0.193970 8 O -0.610963 9 H 0.406137 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.271449 2 C 0.031561 3 H 0.000000 4 H 0.000000 5 Cl -0.098183 6 H 0.000000 7 H 0.000000 8 O -0.204826 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.473380 2 C 0.344872 3 H -0.069001 4 H -0.038613 5 Cl -0.341479 6 H -0.025927 7 H -0.028918 8 O -0.589453 9 H 0.275139 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.365766 2 C 0.290028 3 H 0.000000 4 H 0.000000 5 Cl -0.341479 6 H 0.000000 7 H 0.000000 8 O -0.314314 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 424.9350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0021 Y= 1.3974 Z= 0.3995 Tot= 1.4534 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2766 YY= -27.7256 ZZ= -31.3580 XY= 1.6958 XZ= 1.2913 YZ= -0.8117 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1565 YY= 4.3945 ZZ= 0.7621 XY= 1.6958 XZ= 1.2913 YZ= -0.8117 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8863 YYY= -6.0519 ZZZ= -1.2975 XYY= 0.9992 XXY= 3.3403 XXZ= 2.2243 XZZ= 0.7144 YZZ= -0.2028 YYZ= 0.2383 XYZ= -0.5218 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -371.1267 YYYY= -105.5677 ZZZZ= -53.9466 XXXY= 14.3944 XXXZ= 0.0351 YYYX= -7.4489 YYYZ= 0.9969 ZZZX= -0.1653 ZZZY= -1.0835 XXYY= -76.0456 XXZZ= -70.4716 YYZZ= -29.3119 XXYZ= -2.0189 YYXZ= -1.0333 ZZXY= -0.8959 N-N= 1.628045803003D+02 E-N=-1.780005442162D+03 KE= 6.118355611758D+02 Exact polarizability: 40.599 5.469 36.016 -1.175 -0.510 28.237 Approx polarizability: 53.734 9.487 50.507 -3.735 -0.870 38.517 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000736116 0.000684846 -0.000003529 2 6 -0.000999093 -0.000734204 0.000304166 3 1 -0.000006422 -0.000077325 -0.000009688 4 1 0.000164852 0.000050314 -0.000029891 5 17 0.000957789 0.000391311 -0.000083808 6 1 0.000069966 0.000145940 -0.000011751 7 1 0.000053620 0.000026183 -0.000068530 8 8 0.001001211 -0.000697367 0.000076104 9 1 -0.000505807 0.000210301 -0.000173072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001211 RMS 0.000455990 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. 74 basis functions, 156 primitive gaussians, 74 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.8045803003 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 162.8045803003 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= 4598310. SCF Done: E(RB+HF-LYP) = -614.631464159 A.U. after 10 cycles Convg = 0.1849D-08 -V/T = 2.0046 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 74 NOA= 21 NOB= 21 NVA= 53 NVB= 53 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4282107. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 34.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54435 -19.14887 -10.25407 -10.24726 -9.46097 Alpha occ. eigenvalues -- -7.22463 -7.21539 -7.21501 -1.02531 -0.85880 Alpha occ. eigenvalues -- -0.73821 -0.62619 -0.52145 -0.47759 -0.45640 Alpha occ. eigenvalues -- -0.42450 -0.39443 -0.34017 -0.31372 -0.30751 Alpha occ. eigenvalues -- -0.27575 Alpha virt. eigenvalues -- 0.01502 0.08180 0.10804 0.13202 0.14623 Alpha virt. eigenvalues -- 0.16408 0.21194 0.21677 0.39603 0.44127 Alpha virt. eigenvalues -- 0.45420 0.48535 0.51523 0.54214 0.56078 Alpha virt. eigenvalues -- 0.57432 0.65699 0.65934 0.78928 0.83645 Alpha virt. eigenvalues -- 0.83945 0.85328 0.87629 0.89052 0.90039 Alpha virt. eigenvalues -- 0.94310 0.96508 0.97532 1.02262 1.07013 Alpha virt. eigenvalues -- 1.10875 1.21318 1.38635 1.49453 1.52415 Alpha virt. eigenvalues -- 1.57578 1.72232 1.79771 1.89918 1.92461 Alpha virt. eigenvalues -- 2.06478 2.13162 2.15780 2.24091 2.35770 Alpha virt. eigenvalues -- 2.38430 2.49362 2.62785 2.81768 3.74073 Alpha virt. eigenvalues -- 4.09882 4.28555 4.37844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.820508 0.321213 0.367068 0.373885 -0.052737 -0.030930 2 C 0.321213 5.301236 -0.059202 -0.037022 0.211285 0.359427 3 H 0.367068 -0.059202 0.621941 -0.040008 -0.001768 0.006088 4 H 0.373885 -0.037022 -0.040008 0.564371 0.005332 -0.004295 5 Cl -0.052737 0.211285 -0.001768 0.005332 17.033169 -0.047779 6 H -0.030930 0.359427 0.006088 -0.004295 -0.047779 0.535632 7 H -0.023510 0.335145 0.001455 0.000108 -0.041894 -0.028360 8 O 0.284493 -0.057013 -0.035623 -0.038410 -0.001912 0.003218 9 H -0.032803 -0.008406 -0.005606 0.007206 0.016543 -0.000690 7 8 9 1 C -0.023510 0.284493 -0.032803 2 C 0.335145 -0.057013 -0.008406 3 H 0.001455 -0.035623 -0.005606 4 H 0.000108 -0.038410 0.007206 5 Cl -0.041894 -0.001912 0.016543 6 H -0.028360 0.003218 -0.000690 7 H 0.563811 0.003364 0.000170 8 O 0.003364 8.204974 0.238565 9 H 0.000170 0.238565 0.381160 Mulliken atomic charges: 1 1 C -0.027187 2 C -0.366665 3 H 0.145654 4 H 0.168832 5 Cl -0.120240 6 H 0.207688 7 H 0.189711 8 O -0.601656 9 H 0.403861 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.287300 2 C 0.030735 3 H 0.000000 4 H 0.000000 5 Cl -0.120240 6 H 0.000000 7 H 0.000000 8 O -0.197795 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.463748 2 C 0.357172 3 H -0.067016 4 H -0.023331 5 Cl -0.366368 6 H -0.024700 7 H -0.033481 8 O -0.575214 9 H 0.269191 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.373400 2 C 0.298991 3 H 0.000000 4 H 0.000000 5 Cl -0.366368 6 H 0.000000 7 H 0.000000 8 O -0.306023 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 424.8983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3876 Y= 1.4496 Z= 0.3882 Tot= 1.5499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2429 YY= -27.7151 ZZ= -31.3531 XY= 1.7374 XZ= 1.3081 YZ= -0.8059 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1392 YY= 4.3886 ZZ= 0.7506 XY= 1.7374 XZ= 1.3081 YZ= -0.8059 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7325 YYY= -5.9404 ZZZ= -1.2993 XYY= 1.4855 XXY= 3.6220 XXZ= 2.2353 XZZ= 0.9501 YZZ= -0.1720 YYZ= 0.2068 XYZ= -0.5140 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.7620 YYYY= -105.6186 ZZZZ= -53.8986 XXXY= 14.4794 XXXZ= 0.1856 YYYX= -7.1578 YYYZ= 0.9849 ZZZX= -0.1134 ZZZY= -1.0865 XXYY= -75.7470 XXZZ= -70.4596 YYZZ= -29.3045 XXYZ= -1.9127 YYXZ= -1.0386 ZZXY= -0.8690 N-N= 1.628045803003D+02 E-N=-1.780019910085D+03 KE= 6.118371836771D+02 Exact polarizability: 40.537 5.408 36.026 -1.176 -0.480 28.232 Approx polarizability: 53.596 9.342 50.498 -3.735 -0.806 38.515 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000640613 -0.000477227 0.000065029 2 6 0.001043517 0.000709580 -0.000252234 3 1 0.000037090 0.000064819 -0.000009606 4 1 -0.000184454 -0.000069611 0.000022626 5 17 -0.001002472 -0.000396315 0.000068467 6 1 -0.000046218 -0.000133581 0.000026480 7 1 -0.000079772 -0.000027306 0.000039394 8 8 -0.000861968 0.000512650 -0.000110905 9 1 0.000453664 -0.000183010 0.000150750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001043517 RMS 0.000422499 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. 74 basis functions, 156 primitive gaussians, 74 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.8045803003 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 162.8045803003 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= 4598310. SCF Done: E(RB+HF-LYP) = -614.630254383 A.U. after 9 cycles Convg = 0.4165D-08 -V/T = 2.0046 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 74 NOA= 21 NOB= 21 NVA= 53 NVB= 53 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4282107. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 34.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54193 -19.15141 -10.25544 -10.25138 -9.45847 Alpha occ. eigenvalues -- -7.22225 -7.21283 -7.21244 -1.02790 -0.85758 Alpha occ. eigenvalues -- -0.73995 -0.62852 -0.52418 -0.47986 -0.45839 Alpha occ. eigenvalues -- -0.42677 -0.39515 -0.34302 -0.31180 -0.30492 Alpha occ. eigenvalues -- -0.27820 Alpha virt. eigenvalues -- 0.01605 0.08049 0.10452 0.12943 0.14082 Alpha virt. eigenvalues -- 0.15895 0.20937 0.21330 0.40125 0.44408 Alpha virt. eigenvalues -- 0.45748 0.48832 0.51318 0.53816 0.55875 Alpha virt. eigenvalues -- 0.57316 0.65362 0.65747 0.78663 0.83367 Alpha virt. eigenvalues -- 0.83900 0.85114 0.87651 0.89094 0.89790 Alpha virt. eigenvalues -- 0.94131 0.96530 0.97318 1.02154 1.06898 Alpha virt. eigenvalues -- 1.10821 1.21154 1.38368 1.49233 1.52119 Alpha virt. eigenvalues -- 1.57304 1.71971 1.79503 1.89677 1.92199 Alpha virt. eigenvalues -- 2.06199 2.12895 2.15551 2.23829 2.35449 Alpha virt. eigenvalues -- 2.38142 2.49093 2.62483 2.81443 3.73796 Alpha virt. eigenvalues -- 4.09758 4.28649 4.37590 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821042 0.321344 0.366698 0.370272 -0.052553 -0.031377 2 C 0.321344 5.299356 -0.058785 -0.037729 0.217030 0.358739 3 H 0.366698 -0.058785 0.623312 -0.041528 -0.001572 0.006143 4 H 0.370272 -0.037729 -0.041528 0.585086 0.005414 -0.004338 5 Cl -0.052553 0.217030 -0.001572 0.005414 17.008567 -0.047513 6 H -0.031377 0.358739 0.006143 -0.004338 -0.047513 0.540116 7 H -0.024335 0.333109 0.001406 0.000256 -0.042107 -0.029477 8 O 0.285865 -0.057307 -0.035547 -0.039478 -0.002042 0.003146 9 H -0.032701 -0.007918 -0.005525 0.007292 0.016551 -0.000689 7 8 9 1 C -0.024335 0.285865 -0.032701 2 C 0.333109 -0.057307 -0.007918 3 H 0.001406 -0.035547 -0.005525 4 H 0.000256 -0.039478 0.007292 5 Cl -0.042107 -0.002042 0.016551 6 H -0.029477 0.003146 -0.000689 7 H 0.574345 0.003421 0.000179 8 O 0.003421 8.205800 0.240169 9 H 0.000179 0.240169 0.373349 Mulliken atomic charges: 1 1 C -0.024256 2 C -0.367839 3 H 0.145398 4 H 0.154752 5 Cl -0.101775 6 H 0.205252 7 H 0.183202 8 O -0.604027 9 H 0.409293 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.275894 2 C 0.020615 3 H 0.000000 4 H 0.000000 5 Cl -0.101775 6 H 0.000000 7 H 0.000000 8 O -0.194734 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.471511 2 C 0.350453 3 H -0.068815 4 H -0.037025 5 Cl -0.345327 6 H -0.027269 7 H -0.039567 8 O -0.580886 9 H 0.276925 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.365671 2 C 0.283617 3 H 0.000000 4 H 0.000000 5 Cl -0.345327 6 H 0.000000 7 H 0.000000 8 O -0.303961 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 424.9639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1667 Y= 1.2503 Z= 0.3961 Tot= 1.3221 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2267 YY= -27.8058 ZZ= -31.3668 XY= 1.6812 XZ= 1.2884 YZ= -0.8100 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0936 YY= 4.3273 ZZ= 0.7663 XY= 1.6812 XZ= 1.2884 YZ= -0.8100 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.0347 YYY= -6.5993 ZZZ= -1.2812 XYY= 1.2247 XXY= 3.1157 XXZ= 2.2271 XZZ= 0.8126 YZZ= -0.2866 YYZ= 0.2110 XYZ= -0.5119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.8133 YYYY= -106.2290 ZZZZ= -53.9875 XXXY= 14.2013 XXXZ= 0.0525 YYYX= -7.4217 YYYZ= 0.9701 ZZZX= -0.1582 ZZZY= -1.0715 XXYY= -75.9384 XXZZ= -70.4404 YYZZ= -29.3755 XXYZ= -1.9756 YYXZ= -1.0627 ZZXY= -0.8985 N-N= 1.628045803003D+02 E-N=-1.779991740030D+03 KE= 6.118348833203D+02 Exact polarizability: 40.594 5.433 36.117 -1.191 -0.472 28.272 Approx polarizability: 53.708 9.406 50.677 -3.769 -0.796 38.578 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000354320 -0.001010447 -0.000227456 2 6 -0.000682837 -0.000727854 0.000102735 3 1 -0.000071159 0.000030178 0.000060432 4 1 0.000156549 0.000092735 -0.000036639 5 17 0.000281705 0.000652138 -0.000103747 6 1 0.000130429 -0.000036633 -0.000061826 7 1 0.000013806 0.000222451 0.000066167 8 8 -0.000410850 0.001282555 0.000221055 9 1 0.000228037 -0.000505123 -0.000020720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282555 RMS 0.000430795 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. 74 basis functions, 156 primitive gaussians, 74 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.8045803003 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 162.8045803003 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= 4598310. SCF Done: E(RB+HF-LYP) = -614.632371053 A.U. after 9 cycles Convg = 0.4080D-08 -V/T = 2.0046 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 74 NOA= 21 NOB= 21 NVA= 53 NVB= 53 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4282107. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 34.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54145 -19.15362 -10.25148 -10.24892 -9.45807 Alpha occ. eigenvalues -- -7.22174 -7.21249 -7.21210 -1.02978 -0.85625 Alpha occ. eigenvalues -- -0.73783 -0.62622 -0.52369 -0.47665 -0.45702 Alpha occ. eigenvalues -- -0.42421 -0.39407 -0.34347 -0.31179 -0.30452 Alpha occ. eigenvalues -- -0.27935 Alpha virt. eigenvalues -- 0.01773 0.07836 0.10857 0.13371 0.14819 Alpha virt. eigenvalues -- 0.16291 0.21222 0.21465 0.39987 0.44420 Alpha virt. eigenvalues -- 0.45718 0.48689 0.51586 0.54157 0.56217 Alpha virt. eigenvalues -- 0.57608 0.65638 0.65975 0.78504 0.83838 Alpha virt. eigenvalues -- 0.84143 0.85176 0.87809 0.89122 0.90034 Alpha virt. eigenvalues -- 0.94207 0.96625 0.97588 1.02029 1.06687 Alpha virt. eigenvalues -- 1.10766 1.21132 1.38568 1.49384 1.52290 Alpha virt. eigenvalues -- 1.57225 1.72061 1.79469 1.89927 1.92455 Alpha virt. eigenvalues -- 2.06345 2.13091 2.15846 2.24037 2.35582 Alpha virt. eigenvalues -- 2.38203 2.49033 2.62704 2.81351 3.73532 Alpha virt. eigenvalues -- 4.10031 4.28726 4.37884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824533 0.326041 0.367181 0.373230 -0.052803 -0.031537 2 C 0.326041 5.288666 -0.058097 -0.036516 0.212403 0.360093 3 H 0.367181 -0.058097 0.621328 -0.039934 -0.001641 0.006043 4 H 0.373230 -0.036516 -0.039934 0.565050 0.005311 -0.004175 5 Cl -0.052803 0.212403 -0.001641 0.005311 17.026865 -0.047571 6 H -0.031537 0.360093 0.006043 -0.004175 -0.047571 0.534202 7 H -0.023879 0.339206 0.001275 0.000037 -0.041126 -0.027519 8 O 0.281449 -0.056712 -0.035993 -0.038459 -0.002370 0.003000 9 H -0.033473 -0.008214 -0.005598 0.007287 0.017580 -0.000663 7 8 9 1 C -0.023879 0.281449 -0.033473 2 C 0.339206 -0.056712 -0.008214 3 H 0.001275 -0.035993 -0.005598 4 H 0.000037 -0.038459 0.007287 5 Cl -0.041126 -0.002370 0.017580 6 H -0.027519 0.003000 -0.000663 7 H 0.548150 0.003278 0.000176 8 O 0.003278 8.216816 0.237549 9 H 0.000176 0.237549 0.384669 Mulliken atomic charges: 1 1 C -0.030741 2 C -0.366871 3 H 0.145436 4 H 0.168168 5 Cl -0.116648 6 H 0.208125 7 H 0.200402 8 O -0.608559 9 H 0.400687 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.282864 2 C 0.041656 3 H 0.000000 4 H 0.000000 5 Cl -0.116648 6 H 0.000000 7 H 0.000000 8 O -0.207872 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.465680 2 C 0.351592 3 H -0.067228 4 H -0.024913 5 Cl -0.362442 6 H -0.023362 7 H -0.022938 8 O -0.583738 9 H 0.267350 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.373538 2 C 0.305292 3 H 0.000000 4 H 0.000000 5 Cl -0.362442 6 H 0.000000 7 H 0.000000 8 O -0.316388 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 424.8695 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2189 Y= 1.5964 Z= 0.3914 Tot= 1.6582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2919 YY= -27.6362 ZZ= -31.3443 XY= 1.7525 XZ= 1.3109 YZ= -0.8078 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2011 YY= 4.4546 ZZ= 0.7465 XY= 1.7525 XZ= 1.3109 YZ= -0.8078 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5837 YYY= -5.3954 ZZZ= -1.3158 XYY= 1.2605 XXY= 3.8463 XXZ= 2.2325 XZZ= 0.8520 YZZ= -0.0885 YYZ= 0.2337 XYZ= -0.5237 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -371.0644 YYYY= -104.9682 ZZZZ= -53.8576 XXXY= 14.6743 XXXZ= 0.1678 YYYX= -7.1822 YYYZ= 1.0106 ZZZX= -0.1206 ZZZY= -1.0989 XXYY= -75.8540 XXZZ= -70.4899 YYZZ= -29.2416 XXYZ= -1.9561 YYXZ= -1.0092 ZZXY= -0.8663 N-N= 1.628045803003D+02 E-N=-1.780033601853D+03 KE= 6.118378841694D+02 Exact polarizability: 40.533 5.443 35.927 -1.161 -0.517 28.197 Approx polarizability: 53.606 9.421 50.332 -3.703 -0.879 38.453 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000445597 0.001229865 0.000290496 2 6 0.000715690 0.000681058 -0.000053370 3 1 0.000101555 -0.000043417 -0.000079679 4 1 -0.000193867 -0.000107410 0.000031263 5 17 -0.000292563 -0.000666037 0.000085553 6 1 -0.000109703 0.000055360 0.000076825 7 1 -0.000038862 -0.000195408 -0.000092483 8 8 0.000543101 -0.001468003 -0.000259132 9 1 -0.000279755 0.000513992 0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.001468003 RMS 0.000483369 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. 74 basis functions, 156 primitive gaussians, 74 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.8045803003 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 162.8045803003 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= 4598310. SCF Done: E(RB+HF-LYP) = -614.631006030 A.U. after 9 cycles Convg = 0.4048D-08 -V/T = 2.0046 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 74 NOA= 21 NOB= 21 NVA= 53 NVB= 53 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4282107. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 34.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54169 -19.15261 -10.25296 -10.25114 -9.45828 Alpha occ. eigenvalues -- -7.22199 -7.21267 -7.21229 -1.02901 -0.85683 Alpha occ. eigenvalues -- -0.73915 -0.62744 -0.52432 -0.47828 -0.45789 Alpha occ. eigenvalues -- -0.42547 -0.39461 -0.34342 -0.31189 -0.30468 Alpha occ. eigenvalues -- -0.27898 Alpha virt. eigenvalues -- 0.01698 0.07921 0.10669 0.13270 0.14310 Alpha virt. eigenvalues -- 0.15955 0.21063 0.21336 0.40015 0.44368 Alpha virt. eigenvalues -- 0.45767 0.48749 0.51411 0.53939 0.56092 Alpha virt. eigenvalues -- 0.57461 0.65468 0.65828 0.78530 0.83604 Alpha virt. eigenvalues -- 0.84075 0.85072 0.87784 0.89127 0.89838 Alpha virt. eigenvalues -- 0.94132 0.96561 0.97501 1.02149 1.06770 Alpha virt. eigenvalues -- 1.10775 1.21149 1.38466 1.49304 1.52177 Alpha virt. eigenvalues -- 1.57241 1.72017 1.79508 1.89805 1.92314 Alpha virt. eigenvalues -- 2.06238 2.12990 2.15705 2.23917 2.35475 Alpha virt. eigenvalues -- 2.38161 2.49056 2.62562 2.81374 3.73673 Alpha virt. eigenvalues -- 4.09901 4.28662 4.37710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.822551 0.324888 0.363685 0.372118 -0.052633 -0.031043 2 C 0.324888 5.292313 -0.059271 -0.036759 0.213995 0.361261 3 H 0.363685 -0.059271 0.637033 -0.041662 -0.001495 0.006089 4 H 0.372118 -0.036759 -0.041662 0.573670 0.005372 -0.004235 5 Cl -0.052633 0.213995 -0.001495 0.005372 17.019849 -0.046781 6 H -0.031043 0.361261 0.006089 -0.004235 -0.046781 0.524879 7 H -0.024455 0.335565 0.001432 0.000162 -0.041916 -0.027949 8 O 0.284429 -0.056915 -0.036245 -0.038806 -0.002267 0.002962 9 H -0.032939 -0.008100 -0.005696 0.007299 0.017031 -0.000683 7 8 9 1 C -0.024455 0.284429 -0.032939 2 C 0.335565 -0.056915 -0.008100 3 H 0.001432 -0.036245 -0.005696 4 H 0.000162 -0.038806 0.007299 5 Cl -0.041916 -0.002267 0.017031 6 H -0.027949 0.002962 -0.000683 7 H 0.564615 0.003365 0.000179 8 O 0.003365 8.208196 0.238695 9 H 0.000179 0.238695 0.379538 Mulliken atomic charges: 1 1 C -0.026601 2 C -0.366978 3 H 0.136129 4 H 0.162841 5 Cl -0.111155 6 H 0.215500 7 H 0.189002 8 O -0.603415 9 H 0.404677 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.272369 2 C 0.037524 3 H 0.000000 4 H 0.000000 5 Cl -0.111155 6 H 0.000000 7 H 0.000000 8 O -0.198738 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.471932 2 C 0.349305 3 H -0.076378 4 H -0.030421 5 Cl -0.355610 6 H -0.017616 7 H -0.033105 8 O -0.579979 9 H 0.271873 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.365132 2 C 0.298584 3 H 0.000000 4 H 0.000000 5 Cl -0.355610 6 H 0.000000 7 H 0.000000 8 O -0.308106 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 424.9293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1985 Y= 1.4259 Z= 0.2582 Tot= 1.4626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2639 YY= -27.7180 ZZ= -31.3708 XY= 1.7038 XZ= 1.2635 YZ= -0.8598 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1463 YY= 4.3996 ZZ= 0.7467 XY= 1.7038 XZ= 1.2635 YZ= -0.8598 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7509 YYY= -6.0119 ZZZ= -1.6810 XYY= 1.2742 XXY= 3.4742 XXZ= 2.0132 XZZ= 0.7656 YZZ= -0.1597 YYZ= 0.0944 XYZ= -0.5324 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.9377 YYYY= -105.6556 ZZZZ= -54.0215 XXXY= 14.3849 XXXZ= 0.0114 YYYX= -7.2974 YYYZ= 0.8722 ZZZX= -0.3037 ZZZY= -1.2795 XXYY= -75.8721 XXZZ= -70.5618 YYZZ= -29.2651 XXYZ= -1.9763 YYXZ= -1.0643 ZZXY= -0.9282 N-N= 1.628045803003D+02 E-N=-1.780008074828D+03 KE= 6.118362942814D+02 Exact polarizability: 40.562 5.424 36.041 -1.173 -0.457 28.254 Approx polarizability: 53.654 9.384 50.531 -3.748 -0.784 38.552 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042022 -0.000183404 -0.000831710 2 6 0.000150674 0.000055685 -0.000226616 3 1 -0.000068584 -0.000018354 0.000376386 4 1 -0.000048756 -0.000040230 -0.000100282 5 17 -0.000013883 -0.000044864 0.000359285 6 1 -0.000040886 -0.000026290 0.000125288 7 1 -0.000042152 0.000054173 -0.000113459 8 8 0.000177605 0.000186030 0.000976340 9 1 -0.000156041 0.000017254 -0.000565232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976340 RMS 0.000304018 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. 74 basis functions, 156 primitive gaussians, 74 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.8045803003 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 162.8045803003 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= 4598310. SCF Done: E(RB+HF-LYP) = -614.631591605 A.U. after 9 cycles Convg = 0.4066D-08 -V/T = 2.0046 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 74 NOA= 21 NOB= 21 NVA= 53 NVB= 53 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4282107. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 34.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54169 -19.15242 -10.25396 -10.24916 -9.45826 Alpha occ. eigenvalues -- -7.22199 -7.21264 -7.21225 -1.02866 -0.85699 Alpha occ. eigenvalues -- -0.73864 -0.62728 -0.52354 -0.47821 -0.45755 Alpha occ. eigenvalues -- -0.42549 -0.39461 -0.34309 -0.31168 -0.30476 Alpha occ. eigenvalues -- -0.27858 Alpha virt. eigenvalues -- 0.01680 0.08030 0.10562 0.13038 0.14580 Alpha virt. eigenvalues -- 0.16265 0.21105 0.21446 0.40097 0.44451 Alpha virt. eigenvalues -- 0.45711 0.48772 0.51489 0.54033 0.56006 Alpha virt. eigenvalues -- 0.57459 0.65548 0.65880 0.78645 0.83617 Alpha virt. eigenvalues -- 0.83954 0.85211 0.87675 0.89087 0.89990 Alpha virt. eigenvalues -- 0.94205 0.96596 0.97411 1.02028 1.06817 Alpha virt. eigenvalues -- 1.10807 1.21135 1.38471 1.49313 1.52231 Alpha virt. eigenvalues -- 1.57288 1.72017 1.79463 1.89799 1.92338 Alpha virt. eigenvalues -- 2.06306 2.12997 2.15692 2.23950 2.35556 Alpha virt. eigenvalues -- 2.38185 2.49068 2.62625 2.81420 3.73656 Alpha virt. eigenvalues -- 4.09888 4.28712 4.37764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.823019 0.322547 0.369935 0.371524 -0.052723 -0.031869 2 C 0.322547 5.295527 -0.057611 -0.037484 0.215504 0.357360 3 H 0.369935 -0.057611 0.607964 -0.039799 -0.001712 0.006096 4 H 0.371524 -0.037484 -0.039799 0.576279 0.005353 -0.004275 5 Cl -0.052723 0.215504 -0.001712 0.005353 17.015540 -0.048307 6 H -0.031869 0.357360 0.006096 -0.004275 -0.048307 0.549724 7 H -0.023773 0.336995 0.001248 0.000125 -0.041313 -0.029034 8 O 0.282917 -0.057109 -0.035297 -0.039134 -0.002141 0.003185 9 H -0.033218 -0.008027 -0.005430 0.007281 0.017088 -0.000670 7 8 9 1 C -0.023773 0.282917 -0.033218 2 C 0.336995 -0.057109 -0.008027 3 H 0.001248 -0.035297 -0.005430 4 H 0.000125 -0.039134 0.007281 5 Cl -0.041313 -0.002141 0.017088 6 H -0.029034 0.003185 -0.000670 7 H 0.557553 0.003333 0.000176 8 O 0.003333 8.214376 0.239086 9 H 0.000176 0.239086 0.378363 Mulliken atomic charges: 1 1 C -0.028360 2 C -0.367702 3 H 0.154608 4 H 0.160131 5 Cl -0.107290 6 H 0.197789 7 H 0.194690 8 O -0.609216 9 H 0.405351 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.286378 2 C 0.024776 3 H 0.000000 4 H 0.000000 5 Cl -0.107290 6 H 0.000000 7 H 0.000000 8 O -0.203864 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.465304 2 C 0.352726 3 H -0.059769 4 H -0.031469 5 Cl -0.352164 6 H -0.033110 7 H -0.029276 8 O -0.584696 9 H 0.272455 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.374065 2 C 0.290340 3 H 0.000000 4 H 0.000000 5 Cl -0.352164 6 H 0.000000 7 H 0.000000 8 O -0.312241 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 424.9038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1872 Y= 1.4211 Z= 0.5294 Tot= 1.5280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2545 YY= -27.7218 ZZ= -31.3420 XY= 1.7300 XZ= 1.3354 YZ= -0.7577 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1484 YY= 4.3843 ZZ= 0.7641 XY= 1.7300 XZ= 1.3354 YZ= -0.7577 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.8667 YYY= -5.9799 ZZZ= -0.9166 XYY= 1.2112 XXY= 3.4890 XXZ= 2.4461 XZZ= 0.8980 YZZ= -0.2163 YYZ= 0.3510 XYZ= -0.5035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.9370 YYYY= -105.5251 ZZZZ= -53.8356 XXXY= 14.4944 XXXZ= 0.2081 YYYX= -7.3074 YYYZ= 1.1102 ZZZX= 0.0221 ZZZY= -0.8896 XXYY= -75.9162 XXZZ= -70.3704 YYZZ= -29.3526 XXYZ= -1.9555 YYXZ= -1.0080 ZZXY= -0.8369 N-N= 1.628045803003D+02 E-N=-1.780017319195D+03 KE= 6.118364607852D+02 Exact polarizability: 40.562 5.454 35.997 -1.178 -0.532 28.219 Approx polarizability: 53.656 9.444 50.469 -3.723 -0.891 38.484 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118670 0.000404848 0.000864361 2 6 -0.000131069 -0.000101100 0.000301748 3 1 0.000095859 0.000005556 -0.000364884 4 1 0.000006418 0.000009440 0.000098146 5 17 0.000006167 0.000053350 -0.000374935 6 1 0.000064822 0.000042755 -0.000137662 7 1 0.000021834 -0.000055725 0.000083962 8 8 -0.000059914 -0.000369927 -0.001012839 9 1 0.000114553 0.000010801 0.000542102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001012839 RMS 0.000324787 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 1.6963137761D-04 Isotropic polarizability= 34.94 Bohr**3. 1 2 3 1 0.405634D+02 2 0.543904D+01 0.360202D+02 3 -0.117598D+01 -0.494829D+00 0.282351D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 3.0031211177D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 23 D= 5.9514460965D-04 Max difference in off-diagonal hyperpolarizabilities= 8.5084915263D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.163931D+02 K= 2 block: 1 2 1 0.162865D+02 2 -0.267494D+01 0.503179D+02 K= 3 block: 1 2 3 1 0.827543D-01 2 -0.790762D+01 0.116508D+02 3 0.133873D+01 0.198846D+02 0.923422D+01 Full mass-weighted force constant matrix: Low frequencies --- -16.5432 -6.3225 -0.0046 -0.0038 0.0024 18.6211 Low frequencies --- 151.9257 283.3611 402.5642 Diagonal vibrational polarizability: 13.0731843 13.3413084 17.5107637 Diagonal vibrational hyperpolarizability: -1.3923014 30.0895947 -2.6740156 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 -- 151.9155 283.3585 402.5639 Red. masses -- 4.3229 2.0624 1.1815 Frc consts -- 0.0588 0.0976 0.1128 IR Inten -- 6.8509 10.9629 137.8347 Raman Activ -- 0.3313 0.3588 4.7428 Depolar (P) -- 0.7485 0.5182 0.6235 Depolar (U) -- 0.8562 0.6827 0.7681 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.10 -0.07 -0.12 -0.04 0.11 -0.05 -0.02 0.03 2 6 -0.03 0.17 0.08 0.03 0.00 -0.13 -0.02 0.00 -0.01 3 1 0.20 0.32 -0.04 -0.41 -0.26 0.06 -0.08 -0.11 0.01 4 1 0.11 -0.07 -0.34 -0.03 -0.05 0.45 -0.03 -0.02 0.11 5 17 0.16 -0.07 -0.04 0.09 0.00 0.04 0.03 0.01 0.00 6 1 -0.12 0.36 0.08 0.17 -0.23 -0.14 0.04 -0.02 -0.01 7 1 -0.09 0.06 0.28 -0.03 0.08 -0.36 -0.01 0.02 -0.04 8 8 -0.32 -0.09 0.07 -0.09 0.04 -0.05 -0.04 0.01 -0.06 9 1 -0.48 0.11 0.22 -0.25 0.08 -0.43 0.49 -0.23 0.81 4 5 6 A A A Frequencies -- 472.5277 654.7527 870.1219 Red. masses -- 2.6705 4.1773 1.9106 Frc consts -- 0.3513 1.0551 0.8523 IR Inten -- 14.8633 37.8580 2.3320 Raman Activ -- 2.0846 13.4347 4.7193 Depolar (P) -- 0.6624 0.2584 0.4288 Depolar (U) -- 0.7969 0.4107 0.6002 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.10 0.12 0.10 0.02 -0.01 0.01 0.01 0.07 2 6 0.15 -0.11 0.05 0.21 0.34 -0.16 -0.15 0.17 0.05 3 1 0.40 0.14 0.15 -0.33 -0.17 -0.07 0.29 -0.01 0.09 4 1 0.13 0.08 -0.10 0.38 -0.13 0.45 0.04 -0.09 -0.15 5 17 -0.07 -0.03 -0.02 -0.12 -0.12 0.04 0.01 -0.01 -0.01 6 1 0.39 -0.52 0.04 0.00 0.37 -0.17 0.13 -0.42 0.04 7 1 -0.01 0.01 -0.38 0.11 0.22 0.04 -0.28 0.40 -0.58 8 8 -0.14 0.08 -0.08 0.01 -0.03 0.00 0.07 -0.10 -0.03 9 1 -0.15 0.16 0.15 0.03 0.01 0.21 0.08 -0.13 -0.11 7 8 9 A A A Frequencies -- 938.7287 1065.4924 1105.9134 Red. masses -- 1.8963 1.5897 3.3048 Frc consts -- 0.9846 1.0633 2.3814 IR Inten -- 23.4801 4.0933 98.9776 Raman Activ -- 4.2610 3.4187 3.1620 Depolar (P) -- 0.6778 0.5609 0.6641 Depolar (U) -- 0.8080 0.7187 0.7982 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.09 0.03 0.02 -0.03 0.16 -0.16 0.27 0.05 2 6 -0.15 -0.07 -0.04 -0.04 0.00 -0.15 0.10 -0.04 0.03 3 1 -0.20 -0.26 -0.03 0.33 0.27 0.21 -0.20 0.13 0.01 4 1 0.34 0.05 0.51 0.01 -0.14 -0.31 -0.36 0.47 0.09 5 17 0.01 0.02 -0.01 0.00 0.01 0.01 -0.01 0.00 0.01 6 1 -0.33 0.08 -0.05 0.19 0.50 -0.12 0.45 0.19 0.07 7 1 -0.39 -0.18 0.03 -0.35 -0.26 0.20 -0.15 -0.17 0.13 8 8 0.01 -0.05 -0.02 0.00 0.00 -0.03 0.09 -0.22 -0.10 9 1 -0.22 0.21 0.18 0.15 -0.17 -0.14 -0.22 0.12 0.15 10 11 12 A A A Frequencies -- 1207.0448 1235.2872 1341.3772 Red. masses -- 1.1674 1.2374 1.2438 Frc consts -- 1.0021 1.1125 1.3186 IR Inten -- 5.5084 15.0366 33.7847 Raman Activ -- 8.0734 8.1411 2.7256 Depolar (P) -- 0.7451 0.6680 0.7500 Depolar (U) -- 0.8539 0.8010 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.06 -0.03 0.02 -0.10 -0.02 -0.06 0.02 2 6 0.03 -0.02 0.02 0.06 -0.01 0.07 0.12 0.04 0.00 3 1 -0.29 0.49 0.07 -0.18 -0.02 -0.12 0.10 -0.02 0.03 4 1 0.29 -0.25 0.00 0.31 -0.27 0.05 -0.29 0.18 -0.10 5 17 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 6 1 -0.50 -0.17 -0.02 0.34 -0.03 0.09 -0.65 -0.23 -0.06 7 1 0.20 0.03 0.04 -0.68 -0.22 -0.06 -0.55 -0.18 -0.03 8 8 -0.01 -0.03 -0.03 -0.02 0.02 0.03 0.01 0.00 -0.01 9 1 0.24 -0.30 -0.21 0.21 -0.23 -0.16 -0.09 0.12 0.09 13 14 15 A A A Frequencies -- 1411.3267 1436.9086 1496.6399 Red. masses -- 1.1946 1.2707 1.1040 Frc consts -- 1.4019 1.5458 1.4570 IR Inten -- 7.7907 53.4174 10.7371 Raman Activ -- 12.3656 8.4067 10.6509 Depolar (P) -- 0.7266 0.7494 0.7453 Depolar (U) -- 0.8417 0.8568 0.8541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 -0.02 0.13 -0.04 -0.01 -0.02 0.00 0.00 2 6 0.02 -0.02 -0.02 -0.02 0.01 0.02 0.04 -0.07 0.05 3 1 0.51 -0.49 -0.01 -0.44 0.22 -0.05 -0.03 -0.02 0.00 4 1 -0.04 0.20 0.21 -0.44 0.54 0.01 0.03 -0.08 -0.07 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.21 0.06 -0.04 0.11 0.09 0.02 -0.21 0.66 0.05 7 1 0.09 0.01 -0.01 -0.07 0.06 -0.12 -0.03 0.23 -0.66 8 8 -0.05 -0.02 0.04 -0.05 -0.01 0.01 0.01 0.00 0.00 9 1 0.31 -0.42 -0.28 0.23 -0.32 -0.21 -0.04 0.06 0.04 16 17 18 A A A Frequencies -- 1523.6678 3018.3175 3087.1597 Red. masses -- 1.0948 1.0672 1.0944 Frc consts -- 1.4975 5.7283 6.1451 IR Inten -- 0.8770 49.2639 14.3512 Raman Activ -- 11.7995 101.8946 103.5689 Depolar (P) -- 0.6806 0.1550 0.6276 Depolar (U) -- 0.8099 0.2684 0.7712 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.06 -0.01 -0.01 -0.07 -0.06 -0.06 0.04 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 3 1 0.41 0.58 0.05 -0.10 -0.08 0.94 0.02 0.02 -0.28 4 1 0.01 0.12 0.68 0.21 0.22 -0.07 0.64 0.63 -0.18 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 0.05 0.01 0.00 0.00 -0.04 -0.01 0.00 0.18 7 1 -0.04 0.01 -0.06 0.01 -0.03 -0.02 0.05 -0.15 -0.07 8 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.02 0.02 0.00 -0.01 0.00 -0.02 -0.01 0.01 19 20 21 A A A Frequencies -- 3110.8278 3176.4197 3724.6297 Red. masses -- 1.0602 1.1113 1.0656 Frc consts -- 6.0450 6.6064 8.7102 IR Inten -- 24.3815 9.3307 20.1383 Raman Activ -- 112.8587 60.5435 47.2778 Depolar (P) -- 0.0449 0.7466 0.1974 Depolar (U) -- 0.0859 0.8549 0.3298 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.02 0.06 -0.03 -0.02 0.04 0.08 0.00 0.00 0.00 3 1 0.00 -0.01 0.07 0.00 0.01 -0.06 0.00 0.00 0.00 4 1 -0.16 -0.16 0.04 0.01 0.01 0.00 -0.01 -0.01 0.01 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 -0.01 0.61 0.05 0.04 -0.77 0.00 0.00 0.00 7 1 0.24 -0.65 -0.29 0.20 -0.55 -0.23 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.05 -0.01 9 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.66 -0.72 0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 80.00289 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 141.46369 531.00815 620.95425 X 0.99990 0.00287 0.01389 Y -0.00269 0.99991 -0.01294 Z -0.01393 0.01290 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.61227 0.16311 0.13949 Rotational constants (GHZ): 12.75763 3.39871 2.90640 Zero-point vibrational energy 189697.7 (Joules/Mol) 45.33884 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 218.57 407.69 579.20 679.86 942.04 (Kelvin) 1251.91 1350.62 1533.00 1591.16 1736.67 1777.30 1929.94 2030.58 2067.39 2153.33 2192.22 4342.68 4441.73 4475.78 4570.15 5358.90 Zero-point correction= 0.072252 (Hartree/Particle) Thermal correction to Energy= 0.077073 Thermal correction to Enthalpy= 0.078018 Thermal correction to Gibbs Free Energy= 0.044201 Sum of electronic and zero-point Energies= -614.558996 Sum of electronic and thermal Energies= -614.554175 Sum of electronic and thermal Enthalpies= -614.553231 Sum of electronic and thermal Free Energies= -614.587048 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.364 15.690 71.174 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.053 Rotational 0.889 2.981 25.348 Vibrational 46.587 9.729 6.773 Vibration 1 0.619 1.901 2.648 Vibration 2 0.682 1.705 1.513 Vibration 3 0.768 1.465 0.953 Vibration 4 0.829 1.311 0.731 Q Log10(Q) Ln(Q) Total Bot 0.466891D-20 -20.330785 -46.813362 Total V=0 0.799427D+13 12.902779 29.709746 Vib (Bot) 0.214710D-32 -32.668148 -75.221190 Vib (Bot) 1 0.133401D+01 0.125158 0.288186 Vib (Bot) 2 0.677303D+00 -0.169217 -0.389637 Vib (Bot) 3 0.441921D+00 -0.354656 -0.816625 Vib (Bot) 4 0.356201D+00 -0.448305 -1.032261 Vib (V=0) 0.367634D+01 0.565416 1.301918 Vib (V=0) 1 0.192463D+01 0.284347 0.654734 Vib (V=0) 2 0.134187D+01 0.127709 0.294062 Vib (V=0) 3 0.116730D+01 0.067184 0.154696 Vib (V=0) 4 0.111390D+01 0.046848 0.107871 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281264D+08 7.449114 17.152218 Rotational 0.773124D+05 4.888249 11.255610 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054315 0.000040464 0.000102560 2 6 -0.000028461 0.000020020 -0.000012299 3 1 -0.000010158 -0.000016072 -0.000004672 4 1 0.000014734 0.000009463 -0.000020413 5 17 0.000008687 -0.000007073 0.000001727 6 1 -0.000010941 0.000002593 0.000010916 7 1 0.000015184 -0.000009487 -0.000006697 8 8 -0.000070055 -0.000038424 -0.000078001 9 1 0.000026695 -0.000001485 0.000006879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102560 RMS 0.000034181 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000054( 1) 0.000040( 10) 0.000103( 19) 2 C -0.000028( 2) 0.000020( 11) -0.000012( 20) 3 H -0.000010( 3) -0.000016( 12) -0.000005( 21) 4 H 0.000015( 4) 0.000009( 13) -0.000020( 22) 5 Cl 0.000009( 5) -0.000007( 14) 0.000002( 23) 6 H -0.000011( 6) 0.000003( 15) 0.000011( 24) 7 H 0.000015( 7) -0.000009( 16) -0.000007( 25) 8 O -0.000070( 8) -0.000038( 17) -0.000078( 26) 9 H 0.000027( 9) -0.000001( 18) 0.000007( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000102560 RMS 0.000034181 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 --- 0.00382 0.00671 0.02114 0.02528 0.05273 Eigenvalues --- 0.05825 0.06943 0.07487 0.09663 0.11678 Eigenvalues --- 0.14900 0.15442 0.19641 0.24597 0.37514 Eigenvalues --- 0.57020 0.68694 0.76171 0.80452 0.89046 Eigenvalues --- 0.99703 Angle between quadratic step and forces= 75.34 degrees. Linear search not attempted -- first point. TrRot= -0.000248 0.000072 -0.000123 -0.000027 0.000069 -0.000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.01651 0.00005 0.00000 -0.00011 -0.00029 -2.01679 Y1 -0.52227 0.00004 0.00000 0.00010 0.00028 -0.52199 Z1 1.45098 0.00010 0.00000 0.00039 0.00041 1.45139 X2 0.85926 -0.00003 0.00000 -0.00022 -0.00038 0.85888 Y2 -0.45479 0.00002 0.00000 0.00015 0.00018 -0.45461 Z2 1.51208 -0.00001 0.00000 -0.00007 -0.00025 1.51183 X3 -2.76335 -0.00001 0.00000 -0.00057 -0.00063 -2.76398 Y3 1.41297 -0.00002 0.00000 -0.00017 0.00005 1.41301 Z3 1.60783 0.00000 0.00000 0.00093 0.00100 1.60882 X4 -2.65949 0.00001 0.00000 0.00029 0.00017 -2.65932 Y4 -1.58418 0.00001 0.00000 -0.00059 -0.00038 -1.58456 Z4 3.11074 -0.00002 0.00000 0.00000 0.00006 3.11080 X5 2.08820 0.00001 0.00000 -0.00023 -0.00049 2.08771 Y5 1.36623 -0.00001 0.00000 -0.00013 -0.00017 1.36607 Z5 -1.14503 0.00000 0.00000 -0.00025 -0.00051 -1.14554 X6 1.65073 -0.00001 0.00000 -0.00052 -0.00080 1.64993 Y6 -2.34975 0.00000 0.00000 0.00003 0.00002 -2.34973 Z6 1.32667 0.00001 0.00000 -0.00002 -0.00026 1.32641 X7 1.56872 0.00002 0.00000 0.00040 0.00040 1.56911 Y7 0.44876 -0.00001 0.00000 -0.00002 -0.00003 0.44872 Z7 3.22664 -0.00001 0.00000 -0.00025 -0.00048 3.22616 X8 -2.98684 -0.00007 0.00000 -0.00038 -0.00077 -2.98761 Y8 -1.80363 -0.00004 0.00000 0.00057 0.00080 -1.80283 Z8 -0.67779 -0.00008 0.00000 -0.00019 -0.00010 -0.67790 X9 -2.45780 0.00003 0.00000 0.00324 0.00280 -2.45500 Y9 -0.86235 0.00000 0.00000 -0.00095 -0.00075 -0.86310 Z9 -2.16245 0.00001 0.00000 0.00010 0.00014 -2.16231 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002796 0.001800 NO RMS Displacement 0.000705 0.001200 YES Predicted change in Energy=-8.815247D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H5Cl1O1|PCUSER|10-Dec-2010|0||# B3 LYP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||2-Chloro-1-ethanol||0,1|C,-1.0 670907653,-0.2763738334,0.7678251749|C,0.454701259,-0.2406618595,0.800 159443|H,-1.4623006738,0.7477103472,0.850825656|H,-1.4073424495,-0.838 3119702,1.6461336499|Cl,1.1050286137,0.7229796648,-0.6059215182|H,0.87 35269152,-1.2434341907,0.7020438796|H,0.8301296078,0.2374722064,1.7074 64922|O,-1.5805690445,-0.9544422626,-0.3586735839|H,-1.3006104387,-0.4 563384354,-1.1443213338||Version=x86-Win32-G03RevB.04|State=1-A|HF=-61 4.6312484|RMSD=2.316e-009|RMSF=3.418e-005|Dipole=0.025799,0.0833473,0. 5795124|DipoleDeriv=0.4787066,0.0760797,0.1626992,-0.0017021,0.4240822 ,0.2232786,0.2368191,0.2638011,0.5030416,0.1971406,0.1327638,-0.254739 1,0.2043655,0.330839,-0.2783127,-0.2628075,-0.2631496,0.5249172,-0.030 453,0.0449164,-0.0191044,0.075083,-0.1671371,-0.0835585,-0.0305276,-0. 030697,-0.0064917,-0.0249535,-0.059523,0.0641686,-0.0480124,0.0068172, 0.0775885,0.0124341,0.0471082,-0.0747444,-0.3489972,-0.0926041,0.10951 35,-0.1294552,-0.2903997,0.1597477,0.1694697,0.1538365,-0.4222408,0.00 68974,0.0082606,0.0454157,0.0280456,-0.0805491,0.0526082,0.0637597,0.0 464527,-0.0023121,0.0077636,-0.0465793,-0.0049977,-0.0607977,0.0163476 ,-0.0097381,-0.0111337,-0.0018873,-0.1177465,-0.6642187,-0.0204899,-0. 1867289,-0.0177264,-0.4562981,-0.2244384,-0.2379122,-0.2748554,-0.6264 671,0.378114,-0.0428242,0.0837732,-0.0498003,0.2162979,0.0828248,0.059 8984,0.0593909,0.2220438|Polar=34.4834059,4.7690465,32.0444248,-4.0044 241,-4.6253786,38.290902|PolarDeriv=-0.0623408,0.0534256,1.9048962,-1. 5775457,-0.9241711,2.0515551,-0.4055336,4.2203912,-3.7527418,-0.385969 3,-2.0289796,3.1880402,-2.5958519,-0.8594658,-2.5144074,3.3617094,2.73 03214,-3.4698808,-1.2066786,-0.8457574,-2.1941957,1.7832851,0.3888262, -2.7196399,-0.4102805,-4.142147,2.5507452,0.80289,1.400552,-3.4498396, 2.6787144,1.2991312,0.4673549,-3.9233246,-3.8457103,0.4143298,-2.36279 06,2.4773008,-0.9899544,0.7109303,-0.0215554,-0.473368,1.9584807,-2.90 88979,6.7094733,-0.361386,1.7556239,0.5481072,-0.0712686,-0.0220534,0. 9800293,-1.4614733,1.7223257,1.2123007,-2.2495708,-1.3779047,-0.877086 2,2.6990868,0.5816695,-1.1904268,-1.4384054,-2.1530716,-2.5599763,0.95 52615,2.6599435,-2.1005893,1.8753633,1.1062806,1.2500449,-2.8888373,-2 .7335193,6.5824977,4.5637779,2.5715134,0.299282,-4.2219245,-0.5786653, 0.8550084,0.9187932,3.3889877,5.7524025,-0.9379954,-4.3937358,1.296814 4,-2.4793415,-1.3506425,-0.9529044,3.9071861,3.6947324,-8.6254165,1.69 9955,-2.3865656,1.3794513,0.1925291,-0.0909828,0.5712696,-1.5027003,2. 3523855,-7.5633089,-0.1730527,0.8609488,-0.2934569,-0.6230114,0.071706 8,0.1428178,1.3472106,-1.5007888,0.1895471,1.930209,0.957529,0.5628132 ,2.6580172,0.3469215,1.4004224,0.7938127,1.4245839,1.3398485,0.448527, 1.9663978,1.762993,1.1486322,0.3483232,0.4728067,2.143453,1.6272299,7. 6617819,-3.7906481,-2.5449447,-0.5768818,-1.3952523,0.1090255,-1.54608 62,-1.1053129,-2.6868863,-3.4444078,-0.6574855,-0.7793561,-3.2278515,0 .4729583,-0.3489788,0.5490981,-2.1922409,-2.4800066,2.0691529,1.478087 2,1.0954036,0.4916754,-0.849126,0.188932,1.0512654,1.1911462,0.5046545 ,0.9679653,0.3092104,-1.4413945,2.2757825,-0.4061949,-0.2443013,-0.394 8399,-0.2936829,0.7854156,-6.0343127|HyperPolar=-2.9783182,-0.9019095, 0.2759017,0.8450186,13.5907644,6.5757248,25.8713931,5.1180411,8.759912 6,50.3439648|PG=C01 [X(C2H5Cl1O1)]|NImag=0||0.47448930,-0.02000368,0.5 9701463,-0.03381064,-0.05207227,0.57081890,-0.19106655,0.01309130,-0.0 0265713,0.44926215,0.01408975,-0.08309713,-0.00685166,-0.05602365,0.53 529352,0.00620501,-0.00347675,-0.07029274,0.06946445,0.11750360,0.4509 3601,-0.08722613,0.08467158,0.00444828,-0.01690160,0.03413762,0.000750 34,0.09440759,0.08761052,-0.26131372,-0.00476077,-0.00141588,0.0003088 4,0.00265848,-0.09082280,0.28755023,0.00351526,-0.00124745,-0.05544110 ,0.00348050,0.00142008,0.00135919,-0.00020514,0.01648210,0.05947031,-0 .07931233,-0.04325866,0.07036077,-0.01006513,-0.01762025,0.02466429,0. 00550941,0.00727889,-0.01035393,0.08304720,-0.04404650,-0.12944368,0.1 1434932,0.00147470,-0.00085787,0.00083832,-0.01018631,-0.01440031,0.02 285771,0.04996905,0.13192669,0.06262503,0.10553153,-0.20227790,0.00326 175,0.00208144,-0.00075765,-0.00012291,0.00094058,0.00288669,-0.067346 88,-0.11341427,0.23633581,-0.01349220,-0.02081386,0.02836167,-0.037954 35,-0.01191098,0.01821336,0.00250820,-0.00013951,-0.00043998,-0.006033 64,-0.00052895,-0.00143643,0.05026261,-0.00667321,-0.00627268,0.009742 91,-0.00948526,-0.05842548,0.03217414,-0.00000146,0.00154641,-0.001173 74,-0.00162336,0.00148050,-0.00115709,0.03176254,0.07066555,0.00762436 ,0.00986228,-0.01743875,0.01596929,0.03188844,-0.08224227,-0.00071933, -0.00081632,0.00088626,0.00269058,-0.00057154,0.00256573,-0.04517512,- 0.06830063,0.12278818,-0.01363298,0.03423104,0.00510688,-0.09092219,0. 09941713,0.00661294,-0.00680626,-0.00088331,-0.00055454,0.00129085,-0. 00040359,0.00006531,0.00213246,-0.01352107,0.00551198,0.09795148,-0.00 123296,0.00233198,-0.00144655,0.10183841,-0.28622902,-0.03166502,-0.00 082032,0.00120856,-0.00074456,0.00083805,0.00045789,-0.00016927,-0.000 50531,-0.01120925,0.00690065,-0.10565889,0.30208752,-0.00071549,-0.001 00115,0.00107064,0.00579482,-0.03136963,-0.04939958,0.00001401,0.00039 612,0.00111999,-0.00018530,-0.00038823,0.00004383,-0.00154269,0.027394 89,-0.01020477,-0.01559267,0.02762192,0.05638149,-0.00312329,-0.015543 66,-0.02842855,-0.08552337,-0.03890151,-0.08112559,0.00094883,0.001284 46,0.00064004,0.00096937,-0.00038607,0.00074903,0.00193320,0.00023062, 0.01436482,0.00590021,0.00577707,0.01117907,0.08815067,0.00222399,-0.0 0006236,0.00033497,-0.03926273,-0.10630434,-0.10736734,-0.00050846,0.0 0019382,0.00035784,-0.00012877,-0.00000162,-0.00012114,0.00156569,0.00 230923,0.02189251,-0.01143934,-0.00953969,-0.02412340,0.04879238,0.112 10423,0.00037340,-0.00073304,0.00155428,-0.08247936,-0.10850724,-0.233 77439,-0.00016813,0.00015565,-0.00003138,-0.00079060,-0.00000700,0.000 42222,-0.00008969,0.00116578,-0.02169051,-0.00126475,-0.00154671,0.000 60331,0.08381079,0.10923200,0.25140127,-0.08960585,-0.03945464,-0.0271 3498,-0.01775103,-0.02486009,-0.04016037,0.00758507,-0.00184154,0.0036 0918,0.00518664,0.00501059,0.00436942,0.00080101,-0.00039138,-0.001734 66,0.00445955,-0.00025818,0.00100693,-0.00909690,-0.00103675,-0.000086 13,0.15421139,-0.03623379,-0.12709500,-0.03466173,-0.00947615,-0.00160 185,-0.00941903,-0.01693637,-0.01562585,-0.03692052,0.00607315,0.01111 071,0.00960394,-0.00004704,0.00075886,-0.00134651,-0.00190504,0.001027 47,0.00110693,-0.00108937,0.00157644,0.00015091,0.14895383,0.28921878, -0.05567663,-0.07716512,-0.19122418,-0.01312621,-0.00737880,-0.0169683 4,-0.00502750,-0.01565853,-0.01239044,-0.01619719,-0.01877937,-0.03536 484,0.00213343,0.00030022,0.00457549,0.00025636,0.00103259,0.00061538, -0.00208978,-0.00035835,0.00141384,-0.02727202,-0.09319475,0.57017170, 0.00297004,0.00708057,-0.01624629,0.00092207,0.00167199,-0.00462443,-0 .00002510,-0.00107083,0.00030862,-0.00059236,-0.00090293,-0.00216432,- 0.00015728,-0.00029743,0.00146808,-0.00037311,0.00002213,0.00004131,-0 .00015872,-0.00020601,0.00069447,-0.05578988,-0.08933921,0.11699954,0. 05320433,0.00426586,0.00793796,-0.02463421,-0.00074073,0.00091335,-0.0 0124640,0.00046651,0.00053203,-0.00103146,-0.00152809,-0.00027233,-0.0 0329573,0.00061743,-0.00085314,0.00049111,0.00016307,-0.00013546,0.000 36255,-0.00016393,-0.00027572,0.00008965,-0.08612185,-0.15936957,0.211 20211,0.08304172,0.15152289,0.00985971,0.02030198,-0.03676915,0.000291 89,0.00121377,0.00113977,0.00103038,0.00060268,0.00214050,-0.00284175, -0.00488495,-0.00385390,-0.00002454,-0.00014649,0.00076064,-0.00014152 ,0.00001696,-0.00023028,0.00090017,0.00015291,0.00010137,0.08740263,0. 16468076,-0.32082862,-0.09647697,-0.18193763,0.35753966||-0.00005432,- 0.00004046,-0.00010256,0.00002846,-0.00002002,0.00001230,0.00001016,0. 00001607,0.00000467,-0.00001473,-0.00000946,0.00002041,-0.00000869,0.0 0000707,-0.00000173,0.00001094,-0.00000259,-0.00001092,-0.00001518,0.0 0000949,0.00000670,0.00007006,0.00003842,0.00007800,-0.00002670,0.0000 0148,-0.00000688|||@ ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 9 minutes 23.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 03:14:12 2010.