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= 3468. 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; ---------------------- Ethanol(Ethyl alcohol) ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.31701 0.46671 0.00729 H 1.41766 0.50632 -0.04431 H -0.04359 1.49992 -0.03032 C -0.23614 -0.32902 -1.17187 H -1.33044 -0.35189 -1.13884 H 0.0754 0.11336 -2.12581 H 0.12665 -1.36529 -1.1528 O -0.11823 -0.0357 1.26651 H 0.21492 -0.94299 1.34748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.317009 0.466711 0.007291 2 1 0 1.417659 0.506316 -0.044309 3 1 0 -0.043593 1.499915 -0.030322 4 6 0 -0.236137 -0.329020 -1.171875 5 1 0 -1.330438 -0.351890 -1.138839 6 1 0 0.075403 0.113360 -2.125815 7 1 0 0.126655 -1.365291 -1.152797 8 8 0 -0.118229 -0.035696 1.266512 9 1 0 0.214917 -0.942993 1.347484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102570 0.000000 3 H 1.094971 1.767114 0.000000 4 C 1.526299 2.168925 2.164537 0.000000 5 H 2.167442 3.080025 2.512760 1.095038 0.000000 6 H 2.175631 2.507735 2.515509 1.096704 1.779597 7 H 2.176757 2.529497 3.081939 1.098108 1.774907 8 O 1.423897 2.090689 2.011331 2.458795 2.712037 9 H 1.947770 2.341831 2.816555 2.632030 2.986525 6 7 8 9 6 H 0.000000 7 H 1.770819 0.000000 8 O 3.401117 2.771435 0.000000 9 H 3.633064 2.537230 0.969913 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084616 0.555863 0.047158 2 1 0 -0.129516 1.129517 0.987671 3 1 0 -0.130199 1.279855 -0.773036 4 6 0 1.216378 -0.239269 -0.021898 5 1 0 1.277308 -0.792858 -0.964731 6 1 0 2.086992 0.423675 0.050860 7 1 0 1.280473 -0.962333 0.802064 8 8 0 -1.240755 -0.260345 -0.109786 9 1 0 -1.249588 -0.894658 0.623903 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3153911 9.1364136 8.0788252 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.159901518899 1.050428470299 0.089114863649 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.159901518899 1.050428470299 0.089114863649 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.159901518899 1.050428470299 0.089114863649 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.159901518899 1.050428470299 0.089114863649 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.244749018657 2.134477206267 1.866427473494 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -0.244749018657 2.134477206267 1.866427473494 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -0.246040921499 2.418575706733 -1.460827002379 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -0.246040921499 2.418575706733 -1.460827002379 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 2.298621437997 -0.452153669308 -0.041380403980 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 2.298621437997 -0.452153669308 -0.041380403980 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 2.298621437997 -0.452153669308 -0.041380403980 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 2.298621437997 -0.452153669308 -0.041380403980 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 2.413762846558 -1.498284670513 -1.823077402294 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 2.413762846558 -1.498284670513 -1.823077402294 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 3.943844161264 0.800630469104 0.096110601125 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 3.943844161264 0.800630469104 0.096110601125 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 17 S 3 bf 39 - 39 2.419744177374 -1.818546019439 1.515680537529 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 18 S 1 bf 40 - 40 2.419744177374 -1.818546019439 1.515680537529 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 19 S 6 bf 41 - 41 -2.344687601031 -0.491980388452 -0.207465940693 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 20 SP 3 bf 42 - 45 -2.344687601031 -0.491980388452 -0.207465940693 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 21 SP 1 bf 46 - 49 -2.344687601031 -0.491980388452 -0.207465940693 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 22 D 1 bf 50 - 55 -2.344687601031 -0.491980388452 -0.207465940693 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 -2.361379951381 -1.690658390489 1.179006560051 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 24 S 1 bf 57 - 57 -2.361379951381 -1.690658390489 1.179006560051 0.1612777588D+00 0.1000000000D+01 There are 57 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.4173837373 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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= 1993515. 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) = -155.034287124 A.U. after 11 cycles Convg = 0.9920D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 57 NOA= 13 NOB= 13 NVA= 44 NVB= 44 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= 1798366. 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. 5 vectors were produced by pass 5. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.64D-15 Conv= 1.00D-12. Inverted reduced A of dimension 141 with in-core refinement. Isotropic polarizability for W= 0.000000 26.32 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13799 -10.22825 -10.17785 -1.00972 -0.74317 Alpha occ. eigenvalues -- -0.62045 -0.49730 -0.44745 -0.42630 -0.37893 Alpha occ. eigenvalues -- -0.36769 -0.32075 -0.26304 Alpha virt. eigenvalues -- 0.07578 0.12328 0.14546 0.15626 0.16738 Alpha virt. eigenvalues -- 0.19029 0.22180 0.24729 0.52622 0.55136 Alpha virt. eigenvalues -- 0.56438 0.58217 0.65534 0.67883 0.80294 Alpha virt. eigenvalues -- 0.86074 0.87386 0.89261 0.89779 0.94750 Alpha virt. eigenvalues -- 0.98427 1.02373 1.02834 1.13416 1.35629 Alpha virt. eigenvalues -- 1.45471 1.51799 1.57095 1.74371 1.81105 Alpha virt. eigenvalues -- 1.91139 1.95458 2.08832 2.14134 2.20286 Alpha virt. eigenvalues -- 2.28582 2.36626 2.41097 2.50659 2.63966 Alpha virt. eigenvalues -- 2.82334 3.72253 4.16620 4.39258 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.13799 -10.22825 -10.17785 -1.00972 -0.74317 1 1 C 1S 0.00000 0.99303 -0.00229 -0.07562 -0.12116 2 2S 0.00022 0.04920 -0.00036 0.14297 0.23957 3 2PX -0.00030 -0.00041 -0.00009 -0.07962 0.10325 4 2PY -0.00019 -0.00037 0.00012 -0.06238 -0.00412 5 2PZ -0.00011 -0.00005 0.00001 -0.00685 -0.00515 6 3S -0.00157 -0.01682 0.00426 0.05677 0.19827 7 3PX 0.00104 -0.00109 0.00182 0.00025 0.03004 8 3PY 0.00033 0.00063 -0.00106 -0.00046 0.00452 9 3PZ 0.00058 0.00025 -0.00010 0.00694 0.00514 10 4XX 0.00021 -0.00886 -0.00034 0.00851 -0.00219 11 4YY 0.00011 -0.00888 -0.00021 0.00223 -0.00280 12 4ZZ 0.00001 -0.00884 -0.00010 -0.00706 -0.00017 13 4XY 0.00012 0.00016 0.00013 0.01566 -0.01178 14 4XZ 0.00002 0.00002 0.00002 0.00164 -0.00007 15 4YZ 0.00004 -0.00001 -0.00001 0.00062 -0.00024 16 2 H 1S 0.00002 -0.00003 -0.00015 0.02521 0.07300 17 2S -0.00008 0.00268 0.00005 -0.00026 0.01237 18 3 H 1S 0.00014 0.00000 -0.00016 0.02643 0.07634 19 2S 0.00024 0.00285 0.00004 0.00637 0.01736 20 4 C 1S 0.00002 0.00203 0.99289 -0.01641 -0.16003 21 2S 0.00012 -0.00025 0.05002 0.02966 0.30609 22 2PX -0.00003 0.00012 0.00004 -0.02165 -0.03551 23 2PY 0.00000 -0.00007 -0.00002 0.00519 0.03020 24 2PZ 0.00002 0.00000 0.00005 0.00073 0.00400 25 3S -0.00031 0.00491 -0.01683 0.01753 0.26414 26 3PX 0.00010 -0.00214 0.00074 -0.00686 0.00114 27 3PY -0.00007 0.00118 -0.00040 0.00007 0.00456 28 3PZ -0.00027 0.00003 -0.00007 -0.00205 0.00037 29 4XX -0.00004 -0.00033 -0.00922 0.00417 0.00123 30 4YY -0.00001 -0.00023 -0.00918 -0.00002 0.00072 31 4ZZ 0.00004 -0.00015 -0.00916 -0.00059 -0.00077 32 4XY 0.00000 0.00013 0.00006 -0.00225 -0.00187 33 4XZ 0.00002 0.00002 0.00000 -0.00015 -0.00008 34 4YZ -0.00002 -0.00001 0.00000 -0.00007 0.00003 35 5 H 1S 0.00003 -0.00021 -0.00005 0.00656 0.09363 36 2S -0.00013 0.00006 0.00272 0.00082 0.01857 37 6 H 1S 0.00004 -0.00016 -0.00007 0.00468 0.09862 38 2S -0.00008 0.00005 0.00269 0.00009 0.01999 39 7 H 1S 0.00000 -0.00019 -0.00006 0.00638 0.09502 40 2S 0.00025 0.00007 0.00276 0.00498 0.02159 41 8 O 1S 0.99280 -0.00013 -0.00004 -0.20137 0.05539 42 2S 0.02603 -0.00027 -0.00019 0.44746 -0.12658 43 2PX 0.00062 -0.00011 -0.00007 0.07957 0.05771 44 2PY -0.00016 -0.00010 0.00001 -0.00727 0.06631 45 2PZ 0.00080 0.00002 -0.00001 0.08411 -0.04412 46 3S 0.01132 0.00261 0.00047 0.42867 -0.15078 47 3PX 0.00030 0.00041 0.00010 0.03922 0.02719 48 3PY 0.00031 0.00024 -0.00002 -0.00337 0.03258 49 3PZ -0.00010 -0.00012 0.00009 0.04054 -0.02192 50 4XX -0.00798 -0.00056 -0.00005 0.00245 0.00910 51 4YY -0.00794 -0.00039 -0.00009 0.00411 -0.00139 52 4ZZ -0.00795 -0.00009 -0.00021 0.00672 -0.00552 53 4XY -0.00003 -0.00039 -0.00003 0.00753 0.00379 54 4XZ -0.00004 -0.00008 0.00001 0.00538 0.00178 55 4YZ 0.00001 -0.00004 -0.00001 -0.01278 0.00758 56 9 H 1S 0.00041 0.00000 -0.00009 0.12955 -0.06932 57 2S -0.00110 0.00040 -0.00006 0.00070 -0.01322 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.62045 -0.49730 -0.44745 -0.42630 -0.37893 1 1 C 1S -0.12636 -0.03598 -0.00497 0.03121 -0.00027 2 2S 0.26171 0.07089 0.00941 -0.07039 0.00678 3 2PX -0.09206 0.14896 -0.12804 -0.19553 0.15247 4 2PY 0.10386 0.12639 -0.22872 0.17470 -0.18806 5 2PZ -0.02027 0.24763 0.20266 0.12255 -0.06801 6 3S 0.24706 0.09036 0.01962 -0.07001 -0.01884 7 3PX -0.01398 0.06016 -0.04794 -0.08764 0.07325 8 3PY 0.04032 0.03704 -0.10529 0.06959 -0.07026 9 3PZ -0.00187 0.10867 0.10079 0.03863 -0.04146 10 4XX -0.01112 -0.01474 0.00573 0.01060 0.01122 11 4YY -0.00489 0.00016 0.00060 -0.00773 -0.00467 12 4ZZ 0.00608 0.01040 -0.00986 0.00562 -0.01115 13 4XY 0.00593 -0.00971 0.00769 0.00735 0.00239 14 4XZ 0.00358 -0.00860 0.00465 0.00596 0.01053 15 4YZ -0.00031 0.00188 0.01052 0.00428 -0.00211 16 2 H 1S 0.11189 0.17419 0.03731 0.08736 -0.10619 17 2S 0.03969 0.11019 0.02187 0.08636 -0.09614 18 3 H 1S 0.13162 -0.01928 -0.16910 -0.01658 -0.05381 19 2S 0.04852 -0.01082 -0.11826 -0.00938 -0.05062 20 4 C 1S 0.11065 0.01949 -0.00019 -0.00748 -0.00554 21 2S -0.21643 -0.03759 0.00246 0.01230 0.01178 22 2PX -0.09323 -0.04204 -0.10695 0.31838 -0.03617 23 2PY 0.07282 0.09778 -0.18188 0.00447 0.31210 24 2PZ -0.00285 0.12148 0.18108 0.15012 0.24124 25 3S -0.23025 -0.06359 -0.00685 0.02689 0.02080 26 3PX -0.02537 -0.01202 -0.04249 0.14742 -0.02958 27 3PY 0.02412 0.03838 -0.08076 0.01471 0.14549 28 3PZ -0.00235 0.04616 0.07992 0.07764 0.12856 29 4XX 0.00820 0.00178 -0.00248 -0.00039 0.01581 30 4YY 0.00063 0.00270 -0.00297 0.00565 -0.00202 31 4ZZ -0.00505 -0.00547 0.00572 0.00010 -0.01890 32 4XY -0.01036 -0.00344 -0.00400 0.01403 0.00524 33 4XZ -0.00034 -0.00446 -0.00371 0.00066 0.00340 34 4YZ 0.00084 -0.00192 -0.00866 -0.00560 -0.01103 35 5 H 1S -0.09948 -0.10044 -0.04076 -0.06097 -0.24116 36 2S -0.03639 -0.06453 -0.03249 -0.04245 -0.20050 37 6 H 1S -0.09614 0.00051 -0.10804 0.17177 0.12717 38 2S -0.03933 0.00338 -0.08343 0.12963 0.11741 39 7 H 1S -0.10824 -0.00187 0.14804 0.08613 -0.01478 40 2S -0.04440 0.00914 0.11450 0.05994 -0.02268 41 8 O 1S 0.02826 0.03726 0.02342 -0.03523 -0.02347 42 2S -0.06533 -0.08469 -0.04425 0.07885 0.04722 43 2PX 0.10274 -0.11845 0.22948 -0.13598 0.07918 44 2PY 0.19728 -0.22372 0.15656 0.23161 -0.04268 45 2PZ -0.08120 0.26305 0.03998 -0.04348 -0.17722 46 3S -0.08546 -0.13595 -0.10769 0.13762 0.12003 47 3PX 0.04962 -0.05379 0.12927 -0.09655 0.05530 48 3PY 0.09585 -0.10670 0.08428 0.13700 -0.02945 49 3PZ -0.03810 0.14310 0.02418 -0.02001 -0.11152 50 4XX 0.00936 -0.00794 0.01441 -0.01225 0.00616 51 4YY -0.00067 0.00321 -0.00621 0.00121 -0.00513 52 4ZZ -0.00824 0.01903 0.00073 -0.00128 -0.01413 53 4XY 0.01035 -0.00524 0.00021 0.00902 -0.00213 54 4XZ 0.00181 0.00723 0.01381 -0.00481 -0.00228 55 4YZ 0.01265 -0.01008 0.01157 0.01100 -0.00142 56 9 H 1S -0.11999 0.17584 -0.06472 -0.08581 -0.05482 57 2S -0.05061 0.11112 -0.04648 -0.06131 -0.05071 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--V (A)--V EIGENVALUES -- -0.36769 -0.32075 -0.26304 0.07578 0.12328 1 1 C 1S 0.00131 -0.00667 -0.00314 0.03213 -0.07051 2 2S -0.00279 0.01418 0.01052 -0.03248 0.11650 3 2PX 0.08765 -0.17069 0.10141 -0.08909 -0.12409 4 2PY 0.16387 0.04312 -0.10902 -0.13910 0.07520 5 2PZ -0.13963 -0.25164 -0.10681 -0.05730 -0.04058 6 3S -0.00811 0.01907 0.01313 -0.61410 1.01996 7 3PX 0.01815 -0.03382 -0.01748 -0.21094 -0.42024 8 3PY 0.07964 0.01485 -0.04539 -0.36790 0.31152 9 3PZ -0.08552 -0.06745 -0.01415 -0.10726 -0.13047 10 4XX -0.01365 -0.00513 0.02402 0.00155 -0.00270 11 4YY 0.00650 0.00934 -0.01439 -0.00283 -0.00254 12 4ZZ 0.00941 -0.00406 -0.01180 0.01402 -0.00071 13 4XY -0.01349 0.01146 -0.00997 -0.00610 -0.01244 14 4XZ 0.00882 -0.00377 -0.00841 0.00175 0.00132 15 4YZ -0.01213 -0.02525 -0.01672 -0.00021 0.00249 16 2 H 1S -0.02363 -0.13731 -0.14660 0.00854 0.00706 17 2S -0.01692 -0.16553 -0.18935 0.54088 -0.48880 18 3 H 1S 0.14455 0.18049 0.00848 -0.01233 -0.02559 19 2S 0.12522 0.19342 0.01621 0.28894 -0.85582 20 4 C 1S 0.00221 0.01586 -0.02953 0.05274 -0.10048 21 2S -0.00758 -0.03089 0.06328 -0.06553 0.12260 22 2PX -0.11497 0.15912 -0.18113 -0.07148 0.12312 23 2PY -0.21108 -0.03622 0.07121 0.07077 -0.03962 24 2PZ 0.24126 0.11720 0.02652 -0.05548 -0.04697 25 3S 0.00256 -0.08428 0.17190 -0.77379 1.71483 26 3PX -0.06764 0.08274 -0.06656 -0.26751 0.28800 27 3PY -0.09764 -0.03487 0.09436 0.27760 -0.24179 28 3PZ 0.12774 0.02313 -0.00842 -0.11005 -0.10315 29 4XX -0.01242 0.00330 -0.00130 0.01047 0.00329 30 4YY 0.00532 0.00230 -0.00064 -0.00171 -0.00928 31 4ZZ 0.00674 -0.00133 -0.00263 0.00462 -0.01512 32 4XY -0.01110 0.00718 -0.00725 0.01081 0.00093 33 4XZ 0.00370 0.00732 0.00081 -0.00134 -0.00038 34 4YZ -0.01909 -0.01355 -0.00436 -0.00029 -0.00056 35 5 H 1S -0.07616 -0.07970 -0.02775 -0.01120 -0.04623 36 2S -0.05674 -0.10185 -0.08032 0.27214 -0.95167 37 6 H 1S -0.14761 0.07035 -0.05065 0.05400 0.02856 38 2S -0.13321 0.08510 -0.11346 0.46444 -0.71956 39 7 H 1S 0.22093 0.08250 0.00934 -0.01741 -0.03719 40 2S 0.20412 0.11912 0.00619 0.56797 -0.72315 41 8 O 1S -0.02099 0.05679 0.00132 0.07563 0.06065 42 2S 0.04036 -0.11052 0.00352 -0.10081 -0.05955 43 2PX -0.21072 0.28032 -0.31738 -0.06215 -0.04255 44 2PY -0.11413 -0.05091 0.37174 0.15202 -0.00199 45 2PZ -0.17759 0.30357 0.32104 -0.19026 -0.14936 46 3S 0.08552 -0.27570 -0.03459 -0.92176 -0.81201 47 3PX -0.13340 0.20101 -0.25516 -0.10420 -0.12906 48 3PY -0.07311 -0.02419 0.28201 0.26720 -0.02742 49 3PZ -0.12252 0.20464 0.24729 -0.33737 -0.23381 50 4XX -0.00784 0.01110 -0.01043 0.03086 0.03066 51 4YY 0.00687 0.00501 -0.00535 0.02952 0.03770 52 4ZZ -0.00886 0.01925 0.02154 0.02425 0.02083 53 4XY -0.00083 -0.00178 0.01142 0.00006 0.00383 54 4XZ -0.01461 0.01433 -0.00426 -0.00906 -0.00730 55 4YZ -0.00668 -0.00980 0.00854 0.01011 0.00098 56 9 H 1S -0.00486 0.13454 0.00237 0.10352 0.08990 57 2S 0.02621 0.11255 0.00197 1.14142 0.72303 16 17 18 19 20 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.14546 0.15626 0.16738 0.19029 0.22180 1 1 C 1S -0.05689 0.08662 -0.05850 0.00624 -0.10637 2 2S 0.05083 -0.09791 0.08968 -0.00523 0.12840 3 2PX 0.11983 0.02126 -0.02529 0.01476 -0.11023 4 2PY 0.20798 -0.06666 0.02039 0.08185 -0.28569 5 2PZ -0.12486 -0.27137 -0.07154 -0.30785 -0.12452 6 3S 1.14073 -1.44830 0.90204 -0.05262 1.68728 7 3PX 0.44618 -0.06928 0.14804 0.05302 -0.45314 8 3PY 0.41816 -0.13647 0.41704 0.33686 -1.31476 9 3PZ -0.31140 -0.68310 -0.14718 -1.14522 -0.50059 10 4XX 0.00622 0.00751 -0.01922 0.00486 -0.01237 11 4YY -0.01572 0.00654 0.01066 0.00103 -0.01099 12 4ZZ -0.00882 0.00412 -0.00521 -0.00396 0.02445 13 4XY 0.01488 0.00308 -0.01305 0.00063 -0.01340 14 4XZ -0.00525 -0.01251 -0.00931 0.01464 -0.00785 15 4YZ 0.00912 0.01290 0.00476 0.00183 -0.00460 16 2 H 1S 0.00372 0.08911 0.01132 0.00892 0.05648 17 2S -0.26565 1.62482 -0.26702 0.96199 0.49115 18 3 H 1S -0.08793 -0.03394 -0.03107 -0.03308 0.04720 19 2S -1.24893 -0.10563 -0.78008 -1.21275 -0.23654 20 4 C 1S 0.06539 -0.06232 0.05067 0.00206 0.05775 21 2S -0.05819 0.05923 -0.05292 -0.00413 -0.02788 22 2PX 0.07729 0.00163 -0.22233 -0.04603 0.10248 23 2PY 0.18810 -0.02309 -0.24558 -0.03321 0.04331 24 2PZ -0.14552 -0.20128 -0.12514 0.28436 0.00600 25 3S -1.18650 1.07410 -0.85064 -0.03518 -1.04519 26 3PX 0.35813 -0.09617 -0.65264 -0.17127 1.02928 27 3PY 0.40056 0.09269 -0.98700 -0.16519 0.22345 28 3PZ -0.39126 -0.49153 -0.39531 1.26324 0.11757 29 4XX -0.00722 -0.00771 0.01600 -0.00354 0.03016 30 4YY 0.01606 -0.00391 0.00741 0.00299 -0.02028 31 4ZZ 0.00644 -0.00282 -0.01083 0.00194 0.00394 32 4XY -0.01234 0.00107 0.00440 -0.00098 -0.00710 33 4XZ 0.00474 0.01315 0.00424 0.01738 0.00730 34 4YZ -0.00618 -0.01285 -0.00411 0.00911 -0.00624 35 5 H 1S 0.00826 -0.06555 -0.06480 0.06465 -0.03982 36 2S 0.24606 -1.12032 -0.75151 1.20223 0.40216 37 6 H 1S -0.06507 -0.02100 0.09825 0.00076 0.01541 38 2S -0.38000 -0.32490 1.84445 0.18072 -0.44245 39 7 H 1S 0.08617 0.05894 -0.00596 -0.05221 -0.01253 40 2S 1.36189 0.29111 -0.00472 -1.18329 0.36368 41 8 O 1S -0.01714 -0.02370 0.00092 0.00353 0.05466 42 2S 0.05527 0.03262 -0.03597 -0.01464 -0.04135 43 2PX 0.08644 0.05710 -0.11479 0.03650 -0.25737 44 2PY 0.07888 -0.00529 -0.04571 0.06156 -0.24300 45 2PZ -0.00173 0.07888 0.03490 0.06076 0.07032 46 3S 0.11482 0.30990 0.14374 0.00015 -0.87234 47 3PX 0.13443 0.09193 -0.07691 0.05978 -0.67263 48 3PY 0.11760 0.01776 -0.08628 0.06330 -0.49672 49 3PZ 0.01032 0.19392 0.08359 0.13527 0.13606 50 4XX 0.00376 -0.00851 -0.00051 -0.00377 0.01567 51 4YY 0.00616 -0.01237 -0.00738 -0.00005 0.02419 52 4ZZ 0.00246 -0.00216 -0.01552 0.00095 0.03712 53 4XY 0.00633 -0.00199 0.00266 0.00232 0.00107 54 4XZ -0.00134 -0.00331 -0.00219 -0.01006 -0.00987 55 4YZ 0.00148 -0.00396 -0.00007 -0.00365 -0.00439 56 9 H 1S 0.01493 -0.02163 -0.03543 0.04237 -0.03569 57 2S 0.18479 -0.26582 -0.19627 0.18488 -0.63333 21 22 23 24 25 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.24729 0.52622 0.55136 0.56438 0.58217 1 1 C 1S -0.03341 -0.03404 0.00731 -0.00814 -0.00457 2 2S 0.02450 0.18058 -0.02359 0.31497 0.10964 3 2PX 0.37976 -0.60332 0.07229 -0.32712 -0.39981 4 2PY -0.18707 0.05355 -0.00713 -0.74801 -0.22699 5 2PZ -0.01761 -0.06738 -0.21399 -0.06552 -0.02095 6 3S 0.83932 -0.54102 0.09772 -0.72324 0.33816 7 3PX 1.56689 0.99036 -0.13981 0.70082 0.31060 8 3PY -0.68720 -0.33248 0.05372 1.87215 -0.00031 9 3PZ 0.01499 0.08930 0.32260 0.18429 0.03601 10 4XX -0.00947 -0.08253 0.01269 -0.01747 0.06177 11 4YY -0.00630 -0.02188 0.01625 0.03565 -0.00849 12 4ZZ 0.00665 0.06025 -0.02531 -0.03023 -0.02289 13 4XY 0.02027 0.03225 -0.02164 -0.04442 -0.04406 14 4XZ 0.00681 0.00250 0.03265 -0.01403 0.00348 15 4YZ -0.00314 -0.02953 -0.06674 -0.00296 0.00998 16 2 H 1S 0.01833 0.00714 -0.30636 -0.14108 -0.10162 17 2S 0.31481 0.05341 0.02228 -0.22496 0.02022 18 3 H 1S 0.03397 0.14548 0.27012 -0.11365 -0.15023 19 2S 0.42673 0.04138 -0.01736 -0.25064 0.10315 20 4 C 1S 0.05007 0.00043 -0.00250 -0.00001 -0.01421 21 2S -0.03153 -0.08105 0.03073 -0.07115 0.15506 22 2PX 0.19993 0.43636 -0.13815 0.19028 -0.63087 23 2PY -0.24407 -0.43777 0.15681 0.41211 -0.22886 24 2PZ -0.00377 -0.13792 -0.58157 0.08604 0.04084 25 3S -1.02777 -0.40140 0.06765 0.51987 -0.22340 26 3PX 1.27212 -0.52108 0.17939 -0.69689 1.21254 27 3PY -1.05465 0.63887 -0.23703 -0.96203 0.60826 28 3PZ -0.03994 0.23280 1.10902 -0.16609 -0.04990 29 4XX 0.01403 -0.05410 0.00857 0.05278 -0.04774 30 4YY 0.00668 -0.02029 -0.01560 0.01331 -0.01622 31 4ZZ -0.01175 0.04430 0.01211 -0.05931 0.07609 32 4XY -0.02816 0.04957 -0.00995 0.00440 -0.05723 33 4XZ -0.00505 0.00079 -0.01389 -0.00112 -0.00919 34 4YZ 0.00406 0.01084 0.10345 0.00459 -0.01749 35 5 H 1S -0.03526 0.21940 0.37581 -0.11061 0.12195 36 2S -0.39166 0.09379 0.08453 -0.12045 0.02658 37 6 H 1S -0.07754 0.02067 -0.02272 0.10087 -0.46037 38 2S -0.04216 -0.06325 -0.01705 0.19866 -0.28764 39 7 H 1S -0.06033 0.07227 -0.42478 -0.08568 0.16939 40 2S -0.55592 0.06639 -0.11070 -0.12153 0.04112 41 8 O 1S -0.01491 0.00309 -0.00664 -0.01004 0.01991 42 2S 0.03147 -0.04420 0.07113 -0.19199 -0.00304 43 2PX 0.03079 -0.19747 0.01674 -0.21860 0.09703 44 2PY 0.18592 -0.02840 -0.06285 -0.05451 -0.13578 45 2PZ -0.04535 -0.00724 -0.06927 -0.01130 -0.14336 46 3S 0.17870 0.34116 -0.05550 1.10009 -0.14259 47 3PX 0.06433 0.00563 0.03100 0.39689 -0.10357 48 3PY 0.42270 0.16749 -0.00574 0.02950 0.03915 49 3PZ -0.06687 0.01686 -0.02135 0.06755 -0.03037 50 4XX 0.00827 0.03426 0.01548 0.03609 0.00194 51 4YY -0.01750 -0.00106 0.02346 -0.04781 0.04910 52 4ZZ 0.00436 -0.02208 0.01206 -0.12027 0.00623 53 4XY 0.00993 0.06349 -0.00539 0.06365 0.07094 54 4XZ 0.00040 0.00762 0.01938 0.00871 -0.00073 55 4YZ 0.00243 0.00861 -0.00706 0.01697 -0.01140 56 9 H 1S 0.03172 -0.06684 -0.02239 -0.18020 0.15975 57 2S 0.45028 0.07677 -0.09192 0.27570 0.16463 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.65534 0.67883 0.80294 0.86074 0.87386 1 1 C 1S 0.04237 0.00247 -0.00784 -0.03256 -0.04017 2 2S -0.25255 -0.01918 0.07215 0.05759 0.22931 3 2PX -0.61772 0.11227 0.08878 -0.11235 -0.00851 4 2PY 0.44490 0.11012 -0.11216 0.37622 0.27804 5 2PZ -0.01370 -0.69039 -0.54708 -0.51291 0.46825 6 3S 0.73630 -0.07447 -0.36461 -0.04579 -0.72045 7 3PX 1.57739 -0.20341 -0.09151 0.23146 0.12001 8 3PY -1.08720 -0.19029 0.21958 -0.50479 -0.21989 9 3PZ 0.07159 1.99236 1.14466 1.05025 -0.75903 10 4XX 0.02426 -0.01433 -0.05910 0.07419 0.03022 11 4YY -0.01511 0.01786 -0.04239 -0.04862 -0.03836 12 4ZZ 0.00160 -0.01551 0.05305 -0.03752 -0.03660 13 4XY -0.06644 0.00080 -0.06250 0.01922 -0.05348 14 4XZ -0.00342 -0.01262 0.04231 -0.02252 0.02335 15 4YZ -0.00216 -0.09159 0.09420 0.07972 -0.09760 16 2 H 1S 0.20720 -0.27186 0.43749 -0.08233 -0.68091 17 2S 0.26089 -0.54357 -1.02421 -0.47699 1.28267 18 3 H 1S 0.19272 0.26810 -0.25891 -0.66395 -0.06112 19 2S 0.40655 0.52529 0.82871 1.29302 -0.27395 20 4 C 1S -0.03864 0.00161 0.01873 -0.03126 -0.01838 21 2S 0.28738 -0.02524 -0.03250 0.05067 0.05332 22 2PX -0.44158 -0.00365 0.04027 0.33490 0.30675 23 2PY 0.48855 -0.08148 -0.00307 0.28042 0.13328 24 2PZ 0.10190 0.55892 -0.02905 -0.25096 0.33356 25 3S -1.04722 0.11245 0.03235 -0.13467 -0.08571 26 3PX 1.05955 -0.04219 -0.29042 -0.22765 -0.34081 27 3PY -1.21741 0.26457 0.08271 -0.66341 -0.33325 28 3PZ -0.26210 -1.62254 -0.07618 0.26063 -0.57472 29 4XX -0.02060 0.00098 0.02831 -0.05811 -0.01449 30 4YY 0.00943 0.00334 -0.00547 0.02547 0.00215 31 4ZZ -0.00193 -0.00592 -0.00781 0.01616 0.01576 32 4XY 0.08966 0.00275 0.01225 -0.07770 -0.05893 33 4XZ 0.00314 -0.06800 0.01502 0.01266 -0.03622 34 4YZ -0.00229 -0.02953 0.00080 -0.04940 0.05190 35 5 H 1S -0.20488 -0.03464 0.09146 -0.25158 0.06317 36 2S -0.30923 -0.53650 0.08432 0.09221 -0.65579 37 6 H 1S 0.10113 0.00629 0.17505 -0.57439 -0.40089 38 2S -0.14066 -0.00786 -0.01983 0.83124 0.64017 39 7 H 1S -0.19082 0.05066 0.04514 0.05234 -0.26087 40 2S -0.20947 0.58182 0.10024 -0.69604 0.39210 41 8 O 1S -0.01007 -0.01348 0.01564 0.00036 0.00682 42 2S 0.11828 0.16908 0.00322 -0.28373 -0.14264 43 2PX -0.11355 0.00316 -0.30545 0.04249 -0.32210 44 2PY 0.10117 -0.12979 0.09523 -0.09108 -0.01383 45 2PZ 0.00067 -0.17320 -0.29249 0.26434 -0.27365 46 3S 0.05356 -0.17065 0.11316 0.46394 0.32393 47 3PX 0.04780 0.04109 0.43603 -0.15665 0.39371 48 3PY 0.18210 0.05489 0.19985 0.03061 0.17617 49 3PZ -0.00988 -0.07926 -0.05540 -0.31264 0.26127 50 4XX 0.01278 0.06145 0.00099 -0.09550 -0.07941 51 4YY 0.05248 0.03358 0.05029 -0.07072 0.01188 52 4ZZ 0.03174 0.03706 0.05023 -0.10144 0.01907 53 4XY 0.03131 -0.01100 0.02273 -0.01259 -0.01005 54 4XZ 0.00180 0.00829 -0.02776 -0.01416 0.02663 55 4YZ 0.00098 0.03459 -0.13861 0.01403 -0.03585 56 9 H 1S 0.02317 -0.25564 0.80152 -0.11758 0.41062 57 2S 0.03046 0.04199 -0.60587 -0.09553 -0.46048 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.89261 0.89779 0.94750 0.98427 1.02373 1 1 C 1S -0.01843 -0.00916 0.01216 -0.04140 0.01035 2 2S 0.17860 0.08498 -1.04945 -0.82389 0.18296 3 2PX -0.02688 0.02867 0.00103 -0.16330 0.12778 4 2PY 0.14011 0.08271 -0.37031 -0.04241 0.00352 5 2PZ -0.07494 0.08630 -0.02727 -0.06818 -0.04767 6 3S -0.51535 -0.37533 2.31940 1.87451 -0.68780 7 3PX 0.00245 -0.00317 -0.31231 0.31931 -0.94557 8 3PY 0.17008 0.04358 0.70082 0.22273 0.28213 9 3PZ 0.14208 -0.05843 0.13682 0.52255 0.32275 10 4XX -0.00009 -0.01596 -0.09356 -0.05856 0.02051 11 4YY 0.05579 0.01705 -0.03241 -0.01000 0.02029 12 4ZZ -0.06729 -0.02421 0.00853 -0.06523 -0.02141 13 4XY -0.04157 -0.02480 -0.02379 0.05700 -0.02867 14 4XZ 0.00826 -0.07629 -0.00567 0.02202 -0.00817 15 4YZ 0.04536 -0.04568 -0.03092 -0.07432 -0.02965 16 2 H 1S -0.19240 -0.34285 0.29282 -0.32588 -0.06319 17 2S 0.01274 0.31459 -1.07149 -0.41085 -0.08243 18 3 H 1S -0.44713 0.10402 0.43361 0.04299 0.02567 19 2S 0.37842 -0.05104 -1.17623 -0.46132 0.08726 20 4 C 1S -0.02982 -0.00444 -0.05432 -0.01343 -0.00595 21 2S 0.17267 -0.05122 0.62285 -0.98169 -0.48697 22 2PX -0.21002 -0.08468 0.26276 -0.17044 -0.20237 23 2PY -0.68672 -0.10823 -0.19336 -0.04256 -0.05276 24 2PZ 0.08005 -0.68066 -0.04355 0.02797 -0.01533 25 3S -0.08408 0.20785 -1.23061 1.84218 1.84608 26 3PX 0.35432 0.12636 -0.24096 0.57709 0.27079 27 3PY 0.96378 0.17904 0.38567 -0.21297 0.64554 28 3PZ -0.08454 0.96792 0.00041 -0.40963 -0.04393 29 4XX 0.13904 0.03843 0.03880 -0.07557 -0.00109 30 4YY 0.00757 0.02921 -0.02562 -0.02399 -0.09464 31 4ZZ -0.13074 -0.07336 0.03280 -0.06750 0.04462 32 4XY 0.05845 0.02203 -0.03313 0.08543 -0.03886 33 4XZ 0.01512 0.00144 -0.01637 -0.04509 -0.02660 34 4YZ 0.06418 -0.17997 -0.02053 -0.00586 -0.02169 35 5 H 1S -0.42756 -0.75933 -0.45232 -0.05185 0.12520 36 2S 0.59691 1.36285 0.67680 -0.67733 -0.27443 37 6 H 1S 0.37683 0.14471 -0.59502 0.22572 -0.14434 38 2S -1.09996 -0.39766 0.60946 -0.93250 -0.51887 39 7 H 1S -0.75728 0.49921 -0.36066 0.05085 0.18591 40 2S 1.12562 -1.00215 0.62247 -0.33615 -0.26016 41 8 O 1S -0.00986 -0.00631 -0.00182 -0.01004 0.00611 42 2S -0.01844 0.07645 -0.06004 -0.84329 0.30885 43 2PX -0.09572 -0.15766 -0.08162 0.14541 -0.53487 44 2PY -0.06260 -0.01941 0.13414 0.22626 0.49593 45 2PZ 0.15474 -0.32053 0.02641 0.06982 0.41060 46 3S 0.20895 0.00419 -0.08227 1.58647 -0.75786 47 3PX 0.24944 0.27940 0.06402 -0.24985 0.72361 48 3PY 0.05175 0.06354 -0.26533 -0.30748 -0.76084 49 3PZ -0.14122 0.32718 -0.07166 -0.18908 -0.55243 50 4XX -0.01905 0.01617 -0.03732 -0.28002 0.05261 51 4YY 0.00979 0.03002 -0.02862 -0.25917 0.15884 52 4ZZ -0.03537 0.04008 0.00320 -0.20838 0.06781 53 4XY 0.01519 -0.00392 -0.05462 -0.04997 0.00620 54 4XZ -0.00857 0.02464 0.00897 0.03821 0.03274 55 4YZ 0.00866 0.02346 -0.00330 -0.03754 0.05460 56 9 H 1S -0.08150 -0.00174 0.06254 0.36811 -0.19510 57 2S 0.12079 -0.01840 -0.17479 -0.84736 0.33246 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.02834 1.13416 1.35629 1.45471 1.51799 1 1 C 1S -0.03777 0.01532 0.06137 0.01248 -0.08664 2 2S -0.84479 0.07643 0.68212 0.25895 -1.12336 3 2PX -0.00969 0.00143 -0.04719 0.00975 -0.01352 4 2PY 0.00422 0.11930 -0.02917 0.13960 0.00550 5 2PZ 0.07019 -0.05724 0.05795 0.02449 0.03787 6 3S 1.37396 -0.24521 -2.51265 -0.85826 4.13730 7 3PX 0.12191 -0.80939 -1.24505 0.33637 0.39130 8 3PY 0.41729 -0.13294 0.30111 0.09153 -0.57233 9 3PZ -0.54930 -0.52918 0.01127 0.01015 -0.31031 10 4XX -0.15474 0.03333 0.01474 -0.37332 0.05778 11 4YY -0.06550 0.06902 0.02199 0.60920 -0.12281 12 4ZZ 0.01783 -0.03236 0.05759 -0.21808 -0.00203 13 4XY -0.03111 0.06795 0.01615 -0.10742 -0.01111 14 4XZ -0.04627 -0.10868 0.31612 0.13096 0.43937 15 4YZ 0.07426 0.11886 -0.01719 0.08306 0.06768 16 2 H 1S 0.14690 0.16029 0.14806 -0.03433 -0.32367 17 2S -0.49824 0.06677 0.22559 0.17079 -0.25534 18 3 H 1S -0.24385 -0.22740 0.23530 -0.03220 -0.35578 19 2S -0.55524 0.19664 0.06857 0.13412 -0.40869 20 4 C 1S -0.03346 -0.03205 -0.10380 0.00327 0.07246 21 2S -1.04344 -0.36206 -1.35600 0.24292 0.78196 22 2PX -0.09288 0.02291 0.11681 -0.06497 0.03535 23 2PY 0.03414 -0.03611 0.00540 0.08115 -0.00197 24 2PZ 0.01641 0.03656 -0.03959 -0.01186 -0.06431 25 3S 2.35116 1.25584 4.42373 -0.38535 -3.15862 26 3PX 0.49317 -0.10179 -0.88800 0.16907 0.74683 27 3PY -0.21902 0.32513 0.38287 0.18712 -0.46952 28 3PZ 0.34204 0.36751 -0.09947 -0.02465 -0.04802 29 4XX -0.08824 0.00507 -0.04570 0.27439 -0.02072 30 4YY -0.07826 -0.08484 -0.07366 -0.44696 0.04535 31 4ZZ -0.01038 0.01399 -0.05602 0.18979 0.05083 32 4XY 0.02221 -0.01902 -0.00124 0.10869 0.04476 33 4XZ 0.07741 0.14131 -0.23977 -0.11153 -0.33395 34 4YZ 0.02211 0.03421 -0.00982 -0.06281 0.04841 35 5 H 1S 0.11378 0.04984 -0.48168 0.06578 0.15782 36 2S -0.60757 -0.08079 -0.47070 0.11801 0.20059 37 6 H 1S -0.11498 -0.18835 -0.35730 -0.13235 0.25771 38 2S -0.66933 -0.16723 -0.28719 -0.04288 0.26781 39 7 H 1S -0.10281 -0.29381 -0.29054 0.13623 0.30596 40 2S -0.75534 0.00624 -0.48497 0.12093 0.21198 41 8 O 1S -0.00634 -0.00918 0.03185 -0.02717 0.02019 42 2S 0.24197 -0.14100 0.62602 -0.31469 0.17811 43 2PX -0.30074 0.13678 0.25363 -0.04645 -0.03290 44 2PY -0.47240 0.53531 0.02425 -0.02742 0.11590 45 2PZ -0.11634 -0.58060 0.05472 0.01567 -0.08929 46 3S -0.58662 0.28580 -1.32802 0.99287 -0.97656 47 3PX 0.45694 -0.39404 -0.43227 0.28021 -0.39455 48 3PY 0.58964 -1.18681 -0.05956 0.30964 -0.61999 49 3PZ 0.31005 1.14451 -0.15727 0.05024 0.38765 50 4XX 0.10974 0.02330 0.28491 0.19208 0.01651 51 4YY 0.03627 -0.03016 0.26140 -0.34953 0.11271 52 4ZZ 0.07451 -0.10937 -0.02975 -0.12140 0.04745 53 4XY -0.08047 -0.00182 0.07765 -0.18888 0.14850 54 4XZ -0.04576 -0.06218 -0.09864 -0.05110 -0.42539 55 4YZ 0.04562 0.08293 -0.18983 -0.09179 -0.02619 56 9 H 1S -0.37578 -0.30851 0.16400 -0.02141 -0.27255 57 2S 0.66076 -0.78247 0.12607 0.05578 -0.21784 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.57095 1.74371 1.81105 1.91139 1.95458 1 1 C 1S -0.09330 0.01987 -0.02989 0.00313 -0.01572 2 2S -1.09491 0.43433 -0.43103 0.02946 0.34886 3 2PX -0.12925 0.10998 0.01407 -0.02370 0.29487 4 2PY -0.06145 -0.00609 0.05633 0.00341 -0.09428 5 2PZ 0.00697 0.00029 0.01608 0.01642 -0.00678 6 3S 4.59360 -1.28491 1.58785 -0.11104 -0.36400 7 3PX -0.34163 -0.90683 -0.18991 0.01045 0.02964 8 3PY -0.61465 0.25531 -0.65807 -0.13779 0.45121 9 3PZ -0.08347 0.07122 -0.40909 1.38289 0.08044 10 4XX -0.05365 -0.16450 0.07566 -0.03819 -0.23092 11 4YY 0.13643 0.10459 0.14354 -0.00353 -0.22108 12 4ZZ -0.11514 0.06247 -0.22936 0.04147 0.42254 13 4XY 0.15093 0.31170 0.16950 -0.06347 0.40988 14 4XZ -0.15770 0.03507 0.09800 0.22329 0.06771 15 4YZ -0.00623 0.05511 -0.05807 0.29710 -0.08945 16 2 H 1S -0.44566 0.00670 0.08389 -0.45944 -0.16423 17 2S -0.39929 0.04850 0.09279 -0.33608 0.02534 18 3 H 1S -0.40181 0.06329 -0.12895 0.46499 -0.17168 19 2S -0.48717 0.09356 -0.14665 0.37568 0.05020 20 4 C 1S 0.02823 -0.04280 0.02369 -0.00091 -0.01965 21 2S 0.18218 -0.08496 0.46547 0.01535 0.38808 22 2PX 0.16499 -0.18800 -0.09302 -0.00942 -0.21302 23 2PY 0.05917 0.04032 -0.05188 -0.01096 0.09838 24 2PZ 0.03996 -0.00825 -0.00750 0.05862 0.01016 25 3S -1.51251 1.32072 -1.38645 -0.00120 -0.14649 26 3PX 0.37066 -0.11540 0.62699 0.02411 0.15213 27 3PY -0.57044 0.45998 0.21517 0.14451 -0.37410 28 3PZ -0.03412 0.04696 0.11754 -0.85721 -0.07666 29 4XX 0.02649 -0.35278 -0.28351 -0.03011 -0.24790 30 4YY -0.14472 0.49163 0.47419 0.05789 -0.29022 31 4ZZ 0.14136 -0.13881 -0.21209 -0.03844 0.53094 32 4XY 0.06087 0.10452 -0.04478 -0.09928 0.43299 33 4XZ 0.18730 -0.04313 -0.04933 0.80059 0.09914 34 4YZ -0.07045 0.08923 0.06467 0.14039 -0.08754 35 5 H 1S 0.08902 -0.15039 0.12324 -0.15681 -0.23361 36 2S -0.06421 0.03647 0.24141 -0.21743 0.02826 37 6 H 1S 0.08172 -0.21756 0.04279 -0.01308 -0.03326 38 2S 0.31364 -0.16788 -0.09010 -0.02629 0.08227 39 7 H 1S 0.03117 -0.13672 0.11141 0.18504 -0.21460 40 2S -0.10903 0.03903 0.18938 0.25238 0.05070 41 8 O 1S 0.08569 0.00864 0.02427 0.00070 -0.00776 42 2S 1.21121 -0.06464 0.06384 -0.01487 -0.25826 43 2PX 0.20647 -0.15226 -0.15060 0.00302 -0.08923 44 2PY 0.12498 0.02427 0.02248 0.00559 -0.04825 45 2PZ 0.07021 0.00497 -0.04991 0.14183 -0.00649 46 3S -3.67150 -0.02432 -0.75291 0.06722 0.67043 47 3PX -1.14733 0.20470 -0.15760 0.03466 0.27054 48 3PY -0.55484 -0.15508 -0.28156 0.07245 0.07938 49 3PZ -0.43223 -0.04716 0.14535 -0.43469 0.07243 50 4XX 0.38935 0.22033 0.43794 0.11280 -0.10104 51 4YY 0.14923 -0.67263 0.20394 0.04672 0.23416 52 4ZZ 0.42653 0.43755 -0.53948 -0.16462 -0.26350 53 4XY 0.22062 0.16142 -0.31384 -0.03741 -0.01047 54 4XZ 0.23593 -0.12889 0.31504 -0.36703 0.04946 55 4YZ -0.17843 0.01414 -0.28004 -0.14524 -0.05129 56 9 H 1S 0.28250 0.01722 -0.07001 0.08196 -0.09260 57 2S 0.09967 -0.01393 -0.06176 -0.03034 0.00646 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.08832 2.14134 2.20286 2.28582 2.36626 1 1 C 1S -0.01663 0.01113 -0.02583 0.02786 0.02187 2 2S 0.13784 0.07484 0.04308 0.10185 0.01171 3 2PX -0.23963 -0.04447 0.01322 0.04955 0.05147 4 2PY -0.09479 0.03522 -0.07571 0.07963 0.10096 5 2PZ -0.00013 -0.09303 -0.03569 0.00717 0.07926 6 3S 0.43693 -0.42827 0.68450 -0.94337 -0.67512 7 3PX 0.03750 -0.00224 0.04831 -0.00792 -0.07738 8 3PY 0.42022 0.39728 -0.32691 0.35677 0.38578 9 3PZ 0.05430 -0.35638 -0.20392 -0.28500 -0.04369 10 4XX -0.33110 -0.03358 -0.36560 -0.04315 0.01088 11 4YY -0.23856 -0.13647 0.24213 0.01772 -0.39016 12 4ZZ 0.64375 0.18652 0.16199 0.04774 0.38136 13 4XY -0.34677 -0.16777 -0.22258 -0.08018 -0.04007 14 4XZ -0.22530 0.53516 0.05311 0.27276 0.27565 15 4YZ -0.03684 -0.31762 -0.12976 -0.56522 0.75661 16 2 H 1S -0.40302 0.21789 -0.05570 0.34324 -0.40576 17 2S -0.04122 0.04296 0.07758 0.00304 0.17169 18 3 H 1S -0.31126 -0.34275 -0.28598 -0.29530 0.36561 19 2S -0.04363 -0.07426 0.03658 0.06899 -0.20149 20 4 C 1S 0.00111 -0.00462 0.01147 -0.00749 -0.01024 21 2S 0.11797 -0.02838 0.06907 -0.02615 0.02152 22 2PX -0.05741 -0.03830 0.09237 -0.05453 -0.05768 23 2PY -0.01718 -0.01597 0.09998 -0.00323 0.02504 24 2PZ 0.01631 -0.09551 -0.01364 0.06076 0.06259 25 3S -0.15218 0.27727 -0.45384 0.40581 0.35153 26 3PX -0.06339 -0.22245 0.52180 -0.14668 -0.13819 27 3PY -0.18241 -0.00331 0.25038 0.15308 0.20309 28 3PZ 0.11581 -0.27571 0.03114 0.32257 0.12595 29 4XX -0.24711 -0.03334 0.24690 0.11312 0.34292 30 4YY 0.12040 -0.18047 0.34216 0.08757 -0.06735 31 4ZZ 0.10135 0.20844 -0.55840 -0.20823 -0.30899 32 4XY -0.21003 -0.22061 0.66742 -0.08745 0.09129 33 4XZ -0.13547 0.17437 0.09369 0.29101 -0.10080 34 4YZ -0.14344 0.55734 0.22729 -0.74324 -0.29090 35 5 H 1S 0.01562 -0.45442 0.21093 0.46813 0.29925 36 2S 0.05880 0.02026 0.00863 -0.04272 -0.01765 37 6 H 1S 0.24696 0.16856 -0.65691 -0.02620 -0.16921 38 2S -0.02074 -0.02586 0.03913 -0.07341 -0.01393 39 7 H 1S -0.18877 0.31496 0.35640 -0.41486 -0.06805 40 2S 0.01563 0.00638 -0.04558 0.09378 0.04814 41 8 O 1S -0.01024 -0.02344 -0.01562 -0.03304 -0.02569 42 2S 0.37511 -0.12062 0.27738 -0.37505 -0.29737 43 2PX 0.21044 0.01981 0.14470 -0.03459 -0.04559 44 2PY 0.22569 0.05720 0.09783 0.01768 0.02338 45 2PZ 0.05824 -0.11015 -0.00191 -0.04283 -0.04844 46 3S -0.44711 0.57859 -0.46117 1.17151 0.92589 47 3PX -0.18987 0.12496 -0.27176 0.33688 0.29983 48 3PY -0.32148 -0.21057 -0.14706 -0.14111 -0.13864 49 3PZ -0.11835 0.49082 0.06996 0.41993 0.38318 50 4XX 0.24566 -0.07056 -0.32425 -0.16404 0.00380 51 4YY -0.14914 -0.27840 0.27103 -0.13394 -0.22119 52 4ZZ 0.05469 0.23064 0.05554 0.08937 0.03621 53 4XY -0.46119 -0.05388 -0.05897 0.15919 0.04105 54 4XZ -0.13870 0.47697 0.04519 -0.02852 0.53914 55 4YZ -0.10710 -0.01045 0.05744 -0.40856 -0.10510 56 9 H 1S 0.02970 -0.33801 -0.08862 -0.59730 -0.33241 57 2S 0.02526 -0.02118 0.05490 -0.02195 -0.07766 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.41097 2.50659 2.63966 2.82334 3.72253 1 1 C 1S -0.05418 0.00802 -0.06725 0.06514 -0.06771 2 2S -0.06345 0.13929 0.06229 -0.31340 0.59745 3 2PX -0.02311 0.14106 0.21118 0.66630 0.03251 4 2PY -0.18492 -0.02147 -0.17970 0.41278 0.02630 5 2PZ -0.02782 0.04022 -0.01640 0.07433 -0.02259 6 3S 1.53260 -0.52021 1.37106 -1.68820 -1.23026 7 3PX 0.27198 0.43483 0.50934 0.81025 0.59395 8 3PY -0.69349 -0.12585 -0.25938 0.48521 0.36491 9 3PZ -0.24767 -0.04000 -0.02705 0.21290 0.19894 10 4XX -0.06259 -0.21063 0.78606 -0.41507 -0.20985 11 4YY 0.35020 0.33567 -0.45101 0.05579 -0.27505 12 4ZZ -0.32963 -0.11556 -0.50453 0.44521 -0.29077 13 4XY -0.21479 -0.29053 -0.56428 -0.80638 0.03453 14 4XZ 0.42489 -0.23912 -0.06973 -0.15706 0.01859 15 4YZ 0.23267 0.30592 -0.02876 -0.13302 0.02469 16 2 H 1S -0.04018 -0.07272 0.12714 -0.01515 0.10743 17 2S 0.10465 0.21015 -0.12404 0.08746 -0.01512 18 3 H 1S -0.00397 0.20669 0.10437 -0.03507 0.15625 19 2S -0.04707 0.07104 -0.10806 0.19631 0.07476 20 4 C 1S 0.03102 0.01860 0.06317 0.00577 -0.02480 21 2S -0.00306 -0.04124 -0.02648 -0.00371 0.25752 22 2PX 0.15516 0.05536 0.26280 0.01839 -0.07957 23 2PY -0.06541 -0.05671 -0.19166 -0.03222 0.00024 24 2PZ 0.03004 -0.00741 -0.02035 -0.00247 0.00829 25 3S -0.96127 -0.25791 -1.16973 0.08498 0.06543 26 3PX 0.39078 0.15440 0.66224 0.00855 0.01418 27 3PY -0.42526 -0.09912 -0.33753 -0.05170 0.02903 28 3PZ 0.07629 -0.01536 -0.02373 -0.05271 -0.07604 29 4XX -0.59941 -0.44426 -0.24562 -0.15991 -0.10103 30 4YY 0.31535 0.18279 -0.00960 0.06662 -0.13167 31 4ZZ 0.36606 0.33812 0.39506 0.07714 -0.06851 32 4XY 0.02253 -0.06713 0.76525 0.05328 -0.04933 33 4XZ 0.10418 -0.14130 0.06972 0.01811 -0.00176 34 4YZ -0.41434 0.16969 -0.02664 0.00146 -0.02451 35 5 H 1S 0.05421 -0.22604 -0.03937 -0.03982 0.02432 36 2S -0.05925 0.09539 0.03869 0.00875 -0.03407 37 6 H 1S 0.21401 0.17392 -0.17571 0.02170 0.05482 38 2S 0.04600 -0.10267 0.03345 -0.10731 -0.13159 39 7 H 1S -0.38826 -0.03431 -0.02364 -0.02419 -0.01330 40 2S 0.06408 -0.00528 0.02544 0.02333 0.11976 41 8 O 1S 0.03467 -0.03534 -0.00147 -0.06011 -0.50595 42 2S 0.37692 -0.40359 -0.00804 -0.62927 -0.04834 43 2PX 0.08760 0.01733 0.00472 0.00987 -0.13821 44 2PY 0.01261 0.00543 0.03739 -0.03087 -0.04446 45 2PZ -0.02827 -0.02652 0.00137 0.04303 -0.08060 46 3S -1.22854 1.25683 -0.02257 2.17560 4.85482 47 3PX -0.55770 0.18989 -0.00020 1.16906 0.65919 48 3PY 0.01054 -0.05485 -0.21912 1.04091 0.29229 49 3PZ -0.04589 0.48042 0.03870 -0.09358 0.28218 50 4XX -0.18989 -0.57965 0.28113 0.58276 -1.59137 51 4YY 0.24903 0.26420 -0.34502 -0.10666 -1.65389 52 4ZZ 0.19314 0.16779 0.07573 -0.69448 -1.73263 53 4XY -0.15201 0.28565 -0.16228 0.90052 0.15350 54 4XZ 0.21984 0.06986 -0.03668 0.14632 0.02107 55 4YZ 0.58376 -0.70411 -0.19699 0.31938 -0.02560 56 9 H 1S 0.41343 -0.92323 -0.14340 0.34113 0.07311 57 2S -0.08224 0.03147 -0.00207 0.11905 -0.55550 56 57 (A)--V (A)--V EIGENVALUES -- 4.16620 4.39258 1 1 C 1S -0.30723 -0.38291 2 2S 1.72859 2.18094 3 2PX 0.09029 -0.01248 4 2PY 0.00103 0.11755 5 2PZ 0.01334 0.02255 6 3S 1.39199 2.47021 7 3PX -0.10777 0.27572 8 3PY 0.03021 -0.04939 9 3PZ -0.03885 -0.03761 10 4XX -1.12552 -1.71536 11 4YY -1.14148 -1.53149 12 4ZZ -1.18927 -1.40704 13 4XY -0.16646 0.04125 14 4XZ -0.02686 -0.00509 15 4YZ -0.00523 -0.02233 16 2 H 1S 0.08440 0.04464 17 2S -0.33496 -0.42035 18 3 H 1S 0.07537 0.03568 19 2S -0.36726 -0.44753 20 4 C 1S -0.38263 0.31525 21 2S 2.23272 -1.78815 22 2PX -0.00614 -0.10577 23 2PY 0.01658 0.06003 24 2PZ 0.00020 0.00389 25 3S 1.59045 -2.29860 26 3PX 0.13600 0.24193 27 3PY -0.09738 -0.12180 28 3PZ 0.01036 0.00358 29 4XX -1.39684 1.36937 30 4YY -1.43640 1.24436 31 4ZZ -1.48697 1.15448 32 4XY -0.06349 -0.14894 33 4XZ -0.00749 -0.01604 34 4YZ 0.00823 0.01066 35 5 H 1S 0.11471 -0.02195 36 2S -0.40879 0.34254 37 6 H 1S 0.10846 -0.03230 38 2S -0.38325 0.32077 39 7 H 1S 0.11933 -0.02051 40 2S -0.43717 0.32705 41 8 O 1S 0.08721 0.03762 42 2S 0.05399 -0.04785 43 2PX 0.09212 0.05374 44 2PY 0.04154 0.04374 45 2PZ 0.02234 0.01060 46 3S -1.05480 -0.49912 47 3PX -0.10552 0.04128 48 3PY 0.01350 0.03446 49 3PZ -0.05697 0.00352 50 4XX 0.38962 0.30211 51 4YY 0.33582 0.20224 52 4ZZ 0.27832 0.04561 53 4XY 0.13884 0.16481 54 4XZ 0.02242 0.03531 55 4YZ 0.03067 0.03066 56 9 H 1S 0.01781 -0.00158 57 2S 0.08864 0.01029 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.04967 2 2S -0.05796 0.31837 3 2PX -0.01039 0.02358 0.34528 4 2PY -0.01182 0.01900 -0.04759 0.37894 5 2PZ -0.00118 -0.00290 -0.00326 -0.00920 0.43350 6 3S -0.16390 0.26254 0.02469 0.03523 0.01513 7 3PX -0.01472 0.02657 0.10673 -0.01738 -0.00514 8 3PY -0.00689 0.01474 -0.01737 0.15394 -0.01941 9 3PZ -0.00694 0.01306 -0.01572 -0.02161 0.17056 10 4XX -0.01400 -0.00819 -0.00210 -0.02036 -0.00228 11 4YY -0.01657 -0.00315 -0.00350 0.00363 -0.00418 12 4ZZ -0.01812 0.00014 0.00065 0.02075 0.00583 13 4XY 0.00026 -0.00009 -0.02133 -0.00619 -0.00042 14 4XZ -0.00004 0.00015 -0.00268 -0.00124 -0.00128 15 4YZ 0.00046 -0.00127 -0.00144 -0.00469 0.02621 16 2 H 1S -0.05454 0.10556 -0.02074 0.12930 0.23863 17 2S -0.00701 0.02088 -0.02544 0.11382 0.22443 18 3 H 1S -0.05577 0.11321 -0.01961 0.17143 -0.21433 19 2S -0.01272 0.03782 -0.03187 0.13045 -0.18671 20 4 C 1S 0.01091 -0.02041 -0.05492 0.03960 0.00361 21 2S -0.02125 0.03544 0.10733 -0.08087 -0.00685 22 2PX 0.05838 -0.12394 -0.21860 0.16230 0.01394 23 2PY -0.03227 0.06976 0.15094 -0.08152 -0.00802 24 2PZ -0.00276 0.00593 0.01358 -0.00773 0.00557 25 3S 0.00772 0.00012 0.13687 -0.10748 -0.01916 26 3PX 0.01256 -0.03724 -0.10697 0.07409 0.00956 27 3PY -0.00637 0.02031 0.08115 -0.05356 -0.00628 28 3PZ 0.00162 -0.00301 0.01576 -0.00066 0.01140 29 4XX -0.00382 0.00666 0.00065 -0.00682 -0.00069 30 4YY -0.00056 0.00018 -0.00121 0.00698 -0.00075 31 4ZZ 0.00171 -0.00426 -0.00693 0.00484 0.00178 32 4XY 0.00475 -0.00931 -0.00788 0.00059 0.00091 33 4XZ 0.00048 -0.00080 -0.00121 0.00114 -0.00889 34 4YZ -0.00019 0.00027 0.00073 -0.00062 0.00872 35 5 H 1S 0.00603 -0.01747 -0.02435 0.01462 0.02189 36 2S 0.00883 -0.02068 -0.03651 0.04145 0.05727 37 6 H 1S 0.01006 -0.02441 -0.02342 0.00910 0.00072 38 2S 0.01300 -0.02796 -0.05658 0.02023 0.00366 39 7 H 1S 0.00645 -0.01783 -0.02566 0.02088 -0.01969 40 2S 0.00622 -0.01439 -0.04874 0.04521 -0.04806 41 8 O 1S 0.00373 -0.00371 0.02663 0.02312 0.00033 42 2S -0.00804 0.00651 -0.07020 -0.05682 -0.00556 43 2PX -0.05679 0.11436 -0.23341 -0.17695 -0.03003 44 2PY -0.03795 0.07800 -0.15903 -0.11270 -0.01527 45 2PZ -0.00995 0.01854 -0.04611 -0.02936 -0.00925 46 3S 0.02197 -0.04221 -0.01172 -0.04037 0.02783 47 3PX -0.02916 0.06048 -0.14804 -0.09282 -0.01766 48 3PY -0.01736 0.03727 -0.07367 -0.07405 -0.01293 49 3PZ -0.00777 0.01488 -0.03489 -0.02915 -0.02945 50 4XX -0.00649 0.01099 -0.00689 -0.01297 -0.00361 51 4YY -0.00100 0.00021 -0.00189 0.00921 -0.00324 52 4ZZ 0.00036 -0.00130 -0.00277 0.00090 -0.00019 53 4XY -0.00455 0.00750 -0.00534 0.00080 -0.00188 54 4XZ -0.00302 0.00566 -0.00934 -0.00825 0.00592 55 4YZ -0.00182 0.00375 -0.00552 -0.00420 0.00714 56 9 H 1S 0.00837 -0.02003 0.02665 0.03366 -0.01578 57 2S 0.00390 -0.00668 0.02657 0.05438 -0.03414 6 7 8 9 10 6 3S 0.23657 7 3PX 0.02154 0.04369 8 3PY 0.01518 -0.00533 0.06502 9 3PZ 0.02008 -0.00712 -0.01642 0.07464 10 4XX -0.00879 -0.00332 -0.00784 0.00032 0.00312 11 4YY -0.00179 0.00073 0.00165 -0.00200 -0.00091 12 4ZZ 0.00294 0.00044 0.00813 0.00077 -0.00143 13 4XY -0.00215 -0.00463 -0.00220 0.00093 0.00054 14 4XZ -0.00118 -0.00022 0.00008 -0.00210 0.00001 15 4YZ -0.00115 0.00001 -0.00238 0.00900 -0.00009 16 2 H 1S 0.10310 0.00134 0.04725 0.08833 -0.01260 17 2S 0.02569 -0.00123 0.04198 0.07356 -0.01125 18 3 H 1S 0.09730 0.00258 0.07833 -0.08375 -0.01113 19 2S 0.03388 -0.00516 0.05819 -0.07060 -0.00809 20 4 C 1S 0.00232 -0.00621 0.01013 -0.00009 -0.00525 21 2S 0.00998 0.01905 -0.02593 0.00033 0.00917 22 2PX -0.11445 -0.06405 0.06383 -0.00010 0.00061 23 2PY 0.05061 0.06622 -0.03271 -0.00186 0.01002 24 2PZ 0.00047 0.00651 -0.00283 -0.00327 0.00063 25 3S -0.02240 0.01337 -0.03631 -0.00496 0.01607 26 3PX -0.03365 -0.03249 0.02842 0.00496 0.00061 27 3PY 0.01265 0.02621 -0.02171 -0.00017 0.00850 28 3PZ -0.00689 0.00657 0.00094 -0.00327 -0.00003 29 4XX 0.00492 0.00202 -0.00269 0.00030 0.00040 30 4YY 0.00017 -0.00062 0.00294 -0.00060 -0.00025 31 4ZZ -0.00324 -0.00350 0.00194 0.00065 -0.00038 32 4XY -0.00880 -0.00218 0.00006 0.00022 0.00055 33 4XZ -0.00115 -0.00018 0.00077 -0.00359 0.00005 34 4YZ 0.00061 0.00032 -0.00053 0.00353 0.00002 35 5 H 1S -0.01594 -0.02081 0.00738 0.01123 -0.00073 36 2S -0.01502 -0.01680 0.01679 0.01882 -0.00439 37 6 H 1S -0.03711 -0.00079 0.00514 -0.00031 0.00790 38 2S -0.03429 -0.00143 0.00798 -0.00093 0.00242 39 7 H 1S -0.02130 -0.02083 0.01167 -0.01040 -0.00108 40 2S -0.01279 -0.02202 0.02019 -0.01912 -0.00372 41 8 O 1S 0.02595 0.00482 -0.00193 0.00676 -0.00593 42 2S -0.06638 -0.00954 0.00340 -0.01206 0.01456 43 2PX 0.09211 -0.01569 -0.07484 0.01197 -0.00854 44 2PY 0.06751 -0.10401 -0.04823 0.02008 0.02904 45 2PZ 0.03669 -0.02907 -0.02552 0.05793 0.00840 46 3S -0.11886 0.00395 0.01482 -0.02230 0.01703 47 3PX 0.04965 -0.00309 -0.04032 0.00589 -0.00898 48 3PY 0.03351 -0.06085 -0.03238 0.01454 0.01981 49 3PZ 0.02719 -0.02510 -0.02080 0.03051 0.00790 50 4XX 0.00944 0.00031 -0.00534 -0.00006 -0.00032 51 4YY -0.00008 0.00004 0.00409 -0.00170 -0.00066 52 4ZZ 0.00015 -0.00212 -0.00046 0.00372 0.00050 53 4XY 0.00561 -0.00291 0.00076 -0.00006 0.00078 54 4XZ 0.00549 -0.00124 -0.00408 0.00494 -0.00012 55 4YZ 0.00491 -0.00424 -0.00248 0.00318 0.00079 56 9 H 1S -0.02348 0.02427 0.01500 0.00724 -0.00493 57 2S 0.00249 0.01503 0.01975 -0.00541 -0.00683 11 12 13 14 15 11 4YY 0.00107 12 4ZZ 0.00046 0.00154 13 4XY 0.00027 -0.00058 0.00209 14 4XZ 0.00007 -0.00002 0.00032 0.00084 15 4YZ -0.00017 0.00029 0.00028 0.00033 0.00240 16 2 H 1S -0.00030 0.01134 -0.00123 0.00011 0.01497 17 2S 0.00125 0.01090 -0.00039 0.00173 0.01709 18 3 H 1S 0.00396 0.00620 -0.00207 -0.00051 -0.01653 19 2S 0.00465 0.00398 -0.00089 -0.00125 -0.01577 20 4 C 1S 0.00063 0.00246 0.00521 0.00067 0.00013 21 2S -0.00228 -0.00550 -0.00960 -0.00139 -0.00038 22 2PX 0.00298 0.00562 0.01310 0.00185 0.00133 23 2PY -0.00949 -0.00584 0.00062 -0.00086 -0.00023 24 2PZ 0.00025 -0.00182 -0.00067 0.00937 -0.00812 25 3S -0.00635 -0.00789 -0.01221 -0.00205 -0.00176 26 3PX 0.00077 0.00235 0.00611 0.00004 0.00014 27 3PY -0.00659 -0.00420 -0.00094 -0.00105 -0.00109 28 3PZ 0.00006 -0.00019 -0.00076 0.00578 -0.00201 29 4XX -0.00026 -0.00045 0.00063 0.00012 0.00006 30 4YY 0.00006 0.00033 -0.00012 0.00004 -0.00022 31 4ZZ 0.00038 0.00035 -0.00012 -0.00011 0.00018 32 4XY 0.00003 -0.00014 0.00070 0.00009 0.00015 33 4XZ 0.00012 -0.00010 0.00010 0.00012 -0.00059 34 4YZ -0.00021 0.00018 0.00007 -0.00050 0.00110 35 5 H 1S 0.00191 0.00195 -0.00312 -0.00544 0.00609 36 2S 0.00239 0.00448 -0.00087 -0.00306 0.00878 37 6 H 1S -0.00270 -0.00218 0.00475 0.00075 0.00040 38 2S 0.00020 -0.00045 0.00799 0.00182 0.00161 39 7 H 1S 0.00368 0.00017 -0.00407 0.00448 -0.00590 40 2S 0.00446 0.00122 -0.00142 0.00344 -0.00810 41 8 O 1S 0.00028 0.00274 -0.00619 -0.00258 -0.00219 42 2S -0.00002 -0.00654 0.01489 0.00549 0.00437 43 2PX 0.01226 -0.00893 0.02500 0.00472 0.00446 44 2PY -0.01853 -0.01221 0.00501 0.00067 -0.00264 45 2PZ -0.00200 -0.00740 0.00208 -0.01952 -0.01937 46 3S -0.00291 -0.00425 0.01162 0.01049 0.01156 47 3PX 0.01001 -0.00408 0.01635 0.00305 0.00308 48 3PY -0.01244 -0.00832 0.00130 -0.00154 -0.00385 49 3PZ -0.00278 -0.00607 0.00117 -0.01282 -0.01420 50 4XX 0.00043 -0.00063 0.00087 0.00028 0.00011 51 4YY 0.00040 0.00047 0.00002 -0.00002 -0.00032 52 4ZZ -0.00008 -0.00034 0.00005 -0.00133 -0.00133 53 4XY -0.00058 -0.00021 0.00025 0.00006 -0.00020 54 4XZ 0.00031 -0.00047 0.00095 -0.00037 0.00006 55 4YZ -0.00088 -0.00020 -0.00011 0.00024 0.00065 56 9 H 1S 0.00634 0.00069 0.00150 -0.00737 -0.00769 57 2S 0.00435 0.00257 -0.00245 -0.00492 -0.00722 16 17 18 19 20 16 2 H 1S 0.22006 17 2S 0.18797 0.18919 18 3 H 1S -0.02776 -0.05970 0.21906 19 2S -0.05355 -0.06956 0.16823 0.14562 20 4 C 1S 0.01111 0.01485 0.00953 0.01111 2.05111 21 2S -0.02524 -0.03142 -0.02201 -0.02298 -0.05405 22 2PX 0.02838 0.05954 0.02115 0.04023 0.00079 23 2PY -0.02500 -0.04695 -0.02483 -0.04717 0.00030 24 2PZ -0.02055 -0.04290 0.01554 0.03379 0.00112 25 3S -0.06183 -0.06268 -0.04448 -0.03892 -0.18540 26 3PX 0.01881 0.02475 0.01545 0.02093 -0.00036 27 3PY -0.02839 -0.03936 -0.02248 -0.02911 -0.00433 28 3PZ -0.00219 -0.00661 -0.00075 0.00605 0.00027 29 4XX -0.00070 -0.00233 -0.00077 -0.00203 -0.01701 30 4YY 0.00169 0.00119 0.00356 0.00303 -0.01814 31 4ZZ 0.00210 0.00348 0.00025 0.00124 -0.01890 32 4XY -0.00219 0.00036 -0.00342 -0.00111 -0.00129 33 4XZ -0.00495 -0.00457 0.00466 0.00436 -0.00006 34 4YZ 0.00614 0.00720 -0.00589 -0.00677 0.00005 35 5 H 1S 0.02790 0.04581 -0.01717 -0.01975 -0.05384 36 2S 0.05907 0.07920 -0.02477 -0.02891 -0.00700 37 6 H 1S -0.00925 -0.00371 -0.01100 -0.00779 -0.05248 38 2S 0.00298 0.01359 -0.00586 -0.00190 -0.00403 39 7 H 1S -0.01728 -0.02079 0.02890 0.04533 -0.05291 40 2S -0.02369 -0.02995 0.05537 0.06780 -0.00744 41 8 O 1S 0.00286 -0.00737 0.01431 0.01602 -0.00105 42 2S -0.01219 0.00927 -0.03049 -0.03152 0.00247 43 2PX -0.00325 -0.01071 -0.00211 0.00118 0.02467 44 2PY -0.05288 -0.09700 -0.03080 -0.04708 -0.01317 45 2PZ -0.06481 -0.13737 0.03687 0.07863 -0.00390 46 3S 0.00544 0.05677 -0.07405 -0.08072 0.00124 47 3PX 0.00526 0.00569 0.00455 0.00914 0.02073 48 3PY -0.04724 -0.07840 -0.02082 -0.02535 -0.01282 49 3PZ -0.06075 -0.11026 0.03038 0.05540 -0.00411 50 4XX -0.00121 -0.00291 0.00072 -0.00039 -0.00029 51 4YY 0.00168 0.00168 0.00602 0.00531 0.00065 52 4ZZ -0.00403 -0.00830 0.00268 0.00589 -0.00047 53 4XY 0.00065 -0.00198 0.00307 0.00081 -0.00028 54 4XZ 0.00213 -0.00065 -0.00263 -0.00105 0.00069 55 4YZ 0.00337 0.00189 -0.00525 -0.00644 -0.00062 56 9 H 1S -0.01477 -0.02494 0.03573 0.05716 0.00407 57 2S -0.01064 -0.02162 0.05186 0.05968 0.00228 21 22 23 24 25 21 2S 0.30129 22 2PX -0.00406 0.39530 23 2PY 0.00094 0.00622 0.39449 24 2PZ -0.00267 0.00163 0.00308 0.40190 25 3S 0.29355 -0.04384 0.01539 -0.00577 0.33061 26 3PX 0.00247 0.17706 0.00535 -0.00495 -0.01637 27 3PY 0.00840 -0.01476 0.18880 0.00430 0.03222 28 3PZ -0.00145 0.00070 0.00376 0.19212 -0.00237 29 4XX -0.00344 0.00157 0.01725 0.00173 -0.00330 30 4YY -0.00118 0.00373 -0.00197 0.00338 -0.00027 31 4ZZ 0.00041 0.00067 -0.01886 -0.00553 0.00140 32 4XY 0.00273 0.01933 0.00567 0.00044 0.00141 33 4XZ 0.00010 0.00260 0.00057 0.00295 -0.00003 34 4YZ -0.00007 0.00075 0.00438 -0.02323 -0.00008 35 5 H 1S 0.10351 0.00960 -0.13068 -0.22940 0.09903 36 2S 0.02335 0.01501 -0.11061 -0.19208 0.01379 37 6 H 1S 0.10039 0.20864 0.16232 0.01785 0.08245 38 2S 0.01723 0.19634 0.13484 0.01621 -0.01288 39 7 H 1S 0.10078 0.00964 -0.17055 0.19972 0.09293 40 2S 0.02416 0.00981 -0.15251 0.17792 0.01458 41 8 O 1S 0.00284 -0.00699 -0.00589 -0.00109 -0.00859 42 2S -0.00681 0.01945 0.00867 0.00363 0.01652 43 2PX -0.05017 0.09449 -0.01570 -0.00111 -0.16358 44 2PY 0.02898 -0.02991 0.01221 0.00340 0.11672 45 2PZ 0.01288 -0.00976 0.01098 -0.01745 0.03161 46 3S -0.00257 0.02663 0.05057 0.00192 0.04091 47 3PX -0.04158 0.08559 -0.00920 0.00064 -0.12722 48 3PY 0.02767 -0.03277 0.02000 0.00525 0.09218 49 3PZ 0.01224 -0.01127 0.01507 -0.01422 0.03303 50 4XX 0.00028 -0.00405 -0.00010 0.00087 -0.00450 51 4YY -0.00178 0.00420 -0.00446 0.00062 -0.00340 52 4ZZ 0.00044 0.00045 -0.00142 -0.00092 0.00215 53 4XY 0.00042 -0.00074 0.00157 0.00025 0.00278 54 4XZ -0.00122 0.00231 -0.00012 0.00031 -0.00512 55 4YZ 0.00124 -0.00154 -0.00005 -0.00074 0.00394 56 9 H 1S -0.00770 0.01314 -0.00473 -0.00330 -0.02708 57 2S -0.00454 0.00465 -0.02066 0.00660 -0.02071 26 27 28 29 30 26 3PX 0.08221 27 3PY -0.00467 0.09927 28 3PZ -0.00480 0.00207 0.09601 29 4XX 0.00104 0.00749 0.00072 0.00120 30 4YY 0.00168 -0.00101 0.00161 0.00002 0.00034 31 4ZZ 0.00026 -0.00880 -0.00270 -0.00074 0.00024 32 4XY 0.00846 0.00210 0.00024 0.00031 0.00005 33 4XZ 0.00104 0.00017 0.00124 0.00006 0.00006 34 4YZ 0.00066 0.00177 -0.01070 0.00010 -0.00024 35 5 H 1S 0.00815 -0.06184 -0.10943 -0.00764 -0.00115 36 2S 0.00705 -0.05786 -0.08697 -0.00603 -0.00087 37 6 H 1S 0.09569 0.07017 0.00905 0.00740 0.00092 38 2S 0.08754 0.04866 0.00931 0.00756 0.00056 39 7 H 1S 0.00188 -0.07731 0.09372 -0.00773 0.00286 40 2S 0.00258 -0.07158 0.08038 -0.00628 0.00277 41 8 O 1S 0.00183 -0.00670 -0.00688 -0.00096 -0.00009 42 2S -0.00107 0.01295 0.01300 0.00196 0.00014 43 2PX 0.04954 -0.05992 -0.01130 0.01145 -0.00419 44 2PY 0.01065 0.05805 -0.00926 0.00177 -0.00093 45 2PZ 0.02233 0.03068 -0.05837 0.00001 0.00033 46 3S -0.00859 0.03650 0.03067 0.00168 0.00031 47 3PX 0.04085 -0.04523 -0.00594 0.00750 -0.00244 48 3PY 0.00114 0.04777 -0.00763 0.00071 -0.00049 49 3PZ 0.01405 0.02833 -0.04070 0.00029 0.00009 50 4XX -0.00121 -0.00218 -0.00010 0.00060 -0.00028 51 4YY 0.00170 -0.00295 0.00024 -0.00022 0.00019 52 4ZZ 0.00177 0.00120 -0.00368 -0.00018 0.00009 53 4XY 0.00057 0.00218 -0.00016 0.00013 0.00007 54 4XZ 0.00212 -0.00133 -0.00149 0.00044 -0.00017 55 4YZ 0.00028 0.00154 -0.00004 0.00005 -0.00009 56 9 H 1S 0.00597 -0.00891 -0.01661 -0.00077 0.00089 57 2S 0.00355 -0.01568 -0.00764 -0.00170 0.00110 31 32 33 34 35 31 4ZZ 0.00117 32 4XY -0.00022 0.00119 33 4XZ -0.00009 0.00013 0.00023 34 4YZ 0.00013 0.00009 -0.00035 0.00160 35 5 H 1S 0.00992 -0.00059 -0.00224 0.01224 0.21051 36 2S 0.00812 -0.00094 -0.00262 0.01127 0.15756 37 6 H 1S -0.00711 0.01364 0.00179 0.00116 -0.02184 38 2S -0.00651 0.01208 0.00166 0.00110 -0.04172 39 7 H 1S 0.00594 -0.00091 0.00185 -0.01412 -0.02297 40 2S 0.00484 -0.00163 0.00228 -0.01334 -0.04502 41 8 O 1S 0.00025 -0.00031 0.00003 -0.00034 0.00246 42 2S -0.00020 0.00093 0.00013 0.00041 -0.00533 43 2PX -0.00223 0.00660 0.00164 -0.00036 -0.02009 44 2PY 0.00045 -0.00155 -0.00028 -0.00067 0.00246 45 2PZ 0.00017 -0.00009 -0.00022 -0.00170 0.00452 46 3S -0.00160 0.00197 -0.00049 0.00249 -0.01136 47 3PX -0.00162 0.00545 0.00126 -0.00022 -0.01646 48 3PY -0.00015 -0.00131 -0.00020 -0.00078 -0.00161 49 3PZ -0.00021 -0.00015 0.00026 -0.00138 0.00184 50 4XX -0.00017 -0.00009 0.00007 -0.00011 -0.00118 51 4YY 0.00020 0.00001 0.00010 -0.00016 0.00057 52 4ZZ 0.00014 0.00000 -0.00002 -0.00015 0.00087 53 4XY -0.00004 -0.00017 0.00002 -0.00004 -0.00051 54 4XZ -0.00008 0.00020 -0.00010 0.00005 -0.00067 55 4YZ 0.00007 -0.00008 -0.00018 0.00022 0.00127 56 9 H 1S 0.00012 0.00049 0.00042 -0.00109 -0.00139 57 2S 0.00073 -0.00055 0.00081 -0.00197 -0.00104 36 37 38 39 40 36 2S 0.13788 37 6 H 1S -0.03740 0.21128 38 2S -0.03347 0.16672 0.15475 39 7 H 1S -0.04272 -0.02111 -0.04048 0.21210 40 2S -0.04898 -0.04119 -0.03997 0.16861 0.15133 41 8 O 1S -0.00391 -0.00535 -0.00356 0.00337 0.00623 42 2S 0.00632 0.01254 0.00814 -0.00513 -0.00938 43 2PX -0.00724 0.04989 0.11435 -0.02042 0.00148 44 2PY -0.03215 -0.00139 -0.05309 0.00627 -0.00738 45 2PZ -0.05064 0.00194 -0.02701 -0.00352 0.02673 46 3S 0.01807 0.03111 0.01983 -0.02425 -0.04193 47 3PX -0.00279 0.04261 0.09086 -0.01541 0.00197 48 3PY -0.02938 -0.00116 -0.04105 0.00420 -0.00415 49 3PZ -0.03910 0.00298 -0.02096 -0.00468 0.01545 50 4XX -0.00138 -0.00081 0.00179 -0.00009 0.00030 51 4YY 0.00101 -0.00043 0.00040 0.00220 0.00298 52 4ZZ -0.00270 -0.00047 -0.00247 0.00083 0.00279 53 4XY -0.00123 0.00017 -0.00157 -0.00017 -0.00017 54 4XZ -0.00114 0.00161 0.00319 -0.00086 0.00019 55 4YZ 0.00091 -0.00042 -0.00200 -0.00047 -0.00203 56 9 H 1S -0.01008 0.00148 0.00722 0.00157 0.01964 57 2S -0.00880 -0.00877 -0.00412 0.01540 0.02781 41 42 43 44 45 41 8 O 1S 2.07492 42 2S -0.17664 0.50525 43 2PX 0.02902 -0.05221 0.67076 44 2PY -0.00256 0.01212 -0.11428 0.65440 45 2PZ 0.03389 -0.05377 -0.02734 0.09901 0.69292 46 3S -0.23721 0.56675 -0.17103 0.00351 -0.25530 47 3PX 0.02462 -0.04758 0.45754 -0.14201 -0.02743 48 3PY -0.00020 0.00710 -0.11680 0.41111 0.12247 49 3PZ 0.02638 -0.04665 -0.02954 0.11625 0.45997 50 4XX -0.01306 -0.00619 0.03230 -0.00037 -0.00325 51 4YY -0.01724 0.00283 -0.00109 -0.00895 0.00098 52 4ZZ -0.01475 -0.00157 -0.00648 0.00432 0.04679 53 4XY -0.00315 0.00692 -0.00559 0.02011 0.00303 54 4XZ 0.00192 -0.00368 0.02390 -0.00136 0.01774 55 4YZ 0.00498 -0.01104 -0.00218 0.02840 -0.00779 56 9 H 1S -0.03165 0.07631 0.00723 -0.20326 0.24655 57 2S 0.01771 -0.04139 -0.00003 -0.12605 0.14784 46 47 48 49 50 46 3S 0.72376 47 3PX -0.12556 0.32006 48 3PY -0.00626 -0.11955 0.26769 49 3PZ -0.17942 -0.03065 0.11311 0.31103 50 4XX -0.01201 0.02112 -0.00251 -0.00207 0.00199 51 4YY 0.00223 0.00034 -0.00562 -0.00012 -0.00010 52 4ZZ -0.01404 -0.00466 0.00706 0.03080 -0.00040 53 4XY 0.00694 -0.00586 0.01258 0.00341 -0.00012 54 4XZ -0.01316 0.01600 -0.00093 0.01100 0.00110 55 4YZ -0.00880 -0.00405 0.01647 -0.00293 0.00023 56 9 H 1S 0.00666 0.02352 -0.10157 0.14297 -0.00310 57 2S -0.09375 0.01382 -0.06410 0.08843 -0.00135 51 52 53 54 55 51 4YY 0.00052 52 4ZZ 0.00030 0.00337 53 4XY -0.00011 0.00017 0.00085 54 4XZ -0.00009 0.00102 -0.00014 0.00149 55 4YZ -0.00059 -0.00071 0.00068 -0.00015 0.00191 56 9 H 1S 0.00495 0.01821 -0.00466 0.00652 -0.01670 57 2S 0.00326 0.01071 -0.00361 0.00336 -0.00854 56 57 56 9 H 1S 0.19919 57 2S 0.10537 0.07387 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04967 2 2S -0.01270 0.31837 3 2PX 0.00000 0.00000 0.34528 4 2PY 0.00000 0.00000 0.00000 0.37894 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.43350 6 3S -0.03020 0.21325 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06081 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08771 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09718 10 4XX -0.00111 -0.00582 0.00000 0.00000 0.00000 11 4YY -0.00131 -0.00224 0.00000 0.00000 0.00000 12 4ZZ -0.00143 0.00010 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 H 1S -0.00169 0.02806 0.00031 0.02431 0.07356 17 2S -0.00064 0.00982 0.00028 0.01572 0.05082 18 3 H 1S -0.00179 0.03063 0.00030 0.04151 0.05879 19 2S -0.00117 0.01792 0.00035 0.02291 0.03715 20 4 C 1S 0.00000 -0.00016 -0.00092 -0.00040 0.00000 21 2S -0.00017 0.00447 0.01761 0.00811 0.00006 22 2PX -0.00098 0.02033 0.03722 0.02352 0.00018 23 2PY -0.00033 0.00699 0.02187 0.00177 0.00006 24 2PZ 0.00000 0.00005 0.00017 0.00006 0.00037 25 3S 0.00037 0.00003 0.02628 0.01261 0.00020 26 3PX -0.00116 0.01603 0.01202 0.01370 0.00015 27 3PY -0.00036 0.00534 0.01500 -0.00413 0.00006 28 3PZ 0.00001 -0.00007 0.00025 0.00001 0.00216 29 4XX -0.00005 0.00120 0.00012 0.00124 0.00001 30 4YY 0.00000 0.00002 -0.00019 -0.00021 0.00001 31 4ZZ 0.00000 -0.00022 -0.00052 -0.00022 0.00000 32 4XY -0.00007 0.00127 0.00141 0.00003 0.00001 33 4XZ 0.00000 0.00001 0.00002 0.00001 0.00082 34 4YZ 0.00000 0.00000 0.00001 0.00000 0.00049 35 5 H 1S 0.00000 -0.00012 -0.00022 -0.00013 -0.00015 36 2S 0.00012 -0.00212 -0.00247 -0.00278 -0.00288 37 6 H 1S 0.00000 -0.00016 -0.00033 -0.00001 0.00000 38 2S 0.00017 -0.00283 -0.00601 -0.00013 0.00000 39 7 H 1S 0.00000 -0.00011 -0.00023 -0.00020 -0.00010 40 2S 0.00008 -0.00145 -0.00325 -0.00335 -0.00177 41 8 O 1S 0.00000 -0.00003 -0.00040 -0.00025 0.00000 42 2S -0.00001 0.00057 0.00883 0.00504 0.00009 43 2PX -0.00021 0.01104 0.02540 0.01883 0.00061 44 2PY -0.00010 0.00532 0.01693 0.00374 0.00022 45 2PZ 0.00000 0.00024 0.00094 0.00042 -0.00036 46 3S 0.00088 -0.01111 0.00259 0.00630 -0.00083 47 3PX -0.00251 0.02356 0.02253 0.02272 0.00083 48 3PY -0.00105 0.01025 0.01803 -0.00161 0.00043 49 3PZ -0.00009 0.00079 0.00164 0.00097 -0.00554 50 4XX -0.00015 0.00235 0.00129 0.00298 0.00016 51 4YY -0.00001 0.00003 0.00040 -0.00046 0.00009 52 4ZZ 0.00000 -0.00010 0.00027 -0.00006 0.00000 53 4XY -0.00013 0.00130 0.00105 -0.00006 0.00007 54 4XZ -0.00002 0.00019 0.00035 0.00032 0.00067 55 4YZ -0.00001 0.00009 0.00021 0.00005 0.00057 56 9 H 1S 0.00000 -0.00035 -0.00055 -0.00087 -0.00016 57 2S 0.00008 -0.00102 -0.00231 -0.00590 -0.00147 6 7 8 9 10 6 3S 0.23657 7 3PX 0.00000 0.04369 8 3PY 0.00000 0.00000 0.06502 9 3PZ 0.00000 0.00000 0.00000 0.07464 10 4XX -0.00554 0.00000 0.00000 0.00000 0.00312 11 4YY -0.00113 0.00000 0.00000 0.00000 -0.00030 12 4ZZ 0.00185 0.00000 0.00000 0.00000 -0.00048 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 H 1S 0.03836 -0.00003 0.01264 0.03873 -0.00144 17 2S 0.01795 0.00003 0.01277 0.03668 -0.00390 18 3 H 1S 0.03649 -0.00006 0.02665 0.03228 -0.00130 19 2S 0.02380 0.00013 0.02245 0.03085 -0.00283 20 4 C 1S 0.00011 -0.00058 -0.00057 0.00000 -0.00007 21 2S 0.00284 0.00820 0.00682 -0.00001 0.00165 22 2PX 0.02198 0.00720 0.01180 0.00000 -0.00012 23 2PY 0.00594 0.01224 -0.00252 0.00002 0.00182 24 2PZ 0.00000 0.00010 0.00003 -0.00062 0.00001 25 3S -0.01110 0.00669 0.01111 0.00013 0.00430 26 3PX 0.01684 0.00032 0.00878 0.00013 -0.00019 27 3PY 0.00387 0.00810 -0.00666 0.00000 0.00232 28 3PZ -0.00018 0.00018 -0.00002 -0.00161 0.00000 29 4XX 0.00132 0.00062 0.00074 -0.00001 0.00008 30 4YY 0.00004 -0.00023 -0.00042 0.00001 -0.00005 31 4ZZ -0.00064 -0.00116 -0.00039 -0.00001 -0.00003 32 4XY 0.00065 0.00011 0.00000 0.00000 -0.00013 33 4XZ 0.00001 0.00000 0.00001 0.00043 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00026 0.00000 35 5 H 1S -0.00110 -0.00243 -0.00085 -0.00097 0.00000 36 2S -0.00376 -0.00435 -0.00431 -0.00362 -0.00039 37 6 H 1S -0.00251 -0.00014 -0.00006 0.00000 0.00011 38 2S -0.00851 -0.00058 -0.00020 0.00000 0.00030 39 7 H 1S -0.00144 -0.00239 -0.00149 -0.00066 -0.00001 40 2S -0.00317 -0.00565 -0.00576 -0.00271 -0.00032 41 8 O 1S 0.00094 -0.00031 0.00009 -0.00006 -0.00008 42 2S -0.01439 0.00315 -0.00079 0.00054 0.00199 43 2PX 0.00963 0.00073 0.00860 -0.00026 -0.00104 44 2PY 0.00498 0.01195 -0.00171 -0.00031 0.00406 45 2PZ 0.00052 0.00064 0.00040 0.00657 0.00023 46 3S -0.05379 -0.00198 -0.00523 0.00151 0.00455 47 3PX 0.01962 -0.00001 0.01242 -0.00035 -0.00241 48 3PY 0.00935 0.01875 -0.00721 -0.00061 0.00635 49 3PZ 0.00146 0.00149 0.00087 0.01319 0.00049 50 4XX 0.00278 -0.00009 0.00164 0.00000 -0.00006 51 4YY -0.00002 -0.00001 -0.00071 0.00009 -0.00017 52 4ZZ 0.00003 0.00072 0.00011 -0.00010 0.00005 53 4XY 0.00044 0.00008 0.00003 0.00000 0.00019 54 4XZ 0.00008 0.00001 0.00006 0.00060 -0.00001 55 4YZ 0.00005 0.00007 -0.00001 0.00027 0.00004 56 9 H 1S -0.00250 -0.00376 -0.00289 0.00055 -0.00008 57 2S 0.00081 -0.00435 -0.00711 -0.00077 -0.00087 11 12 13 14 15 11 4YY 0.00107 12 4ZZ 0.00015 0.00154 13 4XY 0.00000 0.00000 0.00209 14 4XZ 0.00000 0.00000 0.00000 0.00084 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00240 16 2 H 1S -0.00006 0.00403 0.00001 0.00000 0.00383 17 2S 0.00046 0.00443 0.00000 -0.00001 0.00107 18 3 H 1S 0.00104 0.00189 0.00003 -0.00001 0.00477 19 2S 0.00179 0.00157 0.00000 -0.00001 0.00110 20 4 C 1S 0.00000 0.00000 -0.00008 0.00000 0.00000 21 2S -0.00023 -0.00028 0.00131 0.00002 0.00000 22 2PX -0.00047 -0.00042 0.00235 0.00003 -0.00002 23 2PY -0.00029 -0.00027 -0.00003 0.00001 0.00000 24 2PZ 0.00000 0.00000 0.00001 0.00086 0.00046 25 3S -0.00142 -0.00156 0.00091 0.00001 -0.00001 26 3PX -0.00029 -0.00078 0.00031 0.00000 0.00000 27 3PY -0.00094 -0.00085 -0.00004 0.00001 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00069 0.00015 29 4XX -0.00005 -0.00003 -0.00015 0.00000 0.00000 30 4YY 0.00000 0.00001 0.00001 0.00000 0.00000 31 4ZZ 0.00001 0.00001 0.00001 0.00000 0.00000 32 4XY 0.00000 0.00001 0.00008 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00006 34 4YZ 0.00000 0.00000 0.00000 -0.00005 -0.00003 35 5 H 1S 0.00001 0.00001 0.00003 0.00004 0.00004 36 2S 0.00021 0.00035 0.00004 0.00009 0.00026 37 6 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 38 2S 0.00001 -0.00003 -0.00005 0.00000 0.00000 39 7 H 1S 0.00003 0.00000 0.00004 0.00002 0.00003 40 2S 0.00041 0.00009 0.00006 0.00008 0.00020 41 8 O 1S 0.00000 0.00000 -0.00010 -0.00001 0.00000 42 2S 0.00000 -0.00016 0.00209 0.00015 0.00008 43 2PX 0.00139 -0.00028 0.00401 0.00015 0.00013 44 2PY -0.00048 -0.00027 0.00040 0.00002 -0.00003 45 2PZ -0.00003 0.00005 0.00006 0.00119 0.00083 46 3S -0.00063 -0.00070 0.00150 0.00026 0.00020 47 3PX 0.00365 -0.00113 0.00172 0.00006 0.00009 48 3PY -0.00157 -0.00164 -0.00001 -0.00005 0.00000 49 3PZ -0.00014 -0.00008 0.00003 0.00199 0.00156 50 4XX 0.00011 -0.00006 0.00021 0.00001 0.00001 51 4YY 0.00002 0.00003 0.00000 0.00000 0.00000 52 4ZZ 0.00000 -0.00002 0.00000 0.00002 0.00001 53 4XY -0.00004 -0.00002 0.00004 0.00000 -0.00001 54 4XZ 0.00002 0.00001 0.00005 0.00005 -0.00001 55 4YZ -0.00001 0.00000 0.00000 -0.00003 -0.00003 56 9 H 1S 0.00014 0.00000 0.00004 0.00007 0.00010 57 2S 0.00062 0.00028 -0.00014 0.00011 0.00020 16 17 18 19 20 16 2 H 1S 0.22006 17 2S 0.12374 0.18919 18 3 H 1S -0.00054 -0.00910 0.21906 19 2S -0.00816 -0.02830 0.11074 0.14562 20 4 C 1S 0.00000 0.00019 0.00000 0.00015 2.05111 21 2S -0.00017 -0.00322 -0.00015 -0.00237 -0.01184 22 2PX -0.00026 -0.00397 -0.00019 -0.00271 0.00000 23 2PY -0.00023 -0.00318 -0.00026 -0.00358 0.00000 24 2PZ -0.00014 -0.00215 -0.00008 -0.00127 0.00000 25 3S -0.00424 -0.01568 -0.00307 -0.00979 -0.03416 26 3PX -0.00216 -0.00632 -0.00179 -0.00538 0.00000 27 3PY -0.00332 -0.01023 -0.00294 -0.00844 0.00000 28 3PZ -0.00019 -0.00127 0.00005 -0.00087 0.00000 29 4XX 0.00000 -0.00020 0.00000 -0.00018 -0.00135 30 4YY 0.00001 0.00011 0.00003 0.00029 -0.00144 31 4ZZ 0.00001 0.00027 0.00000 0.00009 -0.00149 32 4XY 0.00002 -0.00001 0.00003 0.00005 0.00000 33 4XZ 0.00003 0.00014 0.00002 0.00010 0.00000 34 4YZ 0.00004 0.00022 0.00003 0.00017 0.00000 35 5 H 1S 0.00000 0.00036 -0.00001 -0.00068 -0.00172 36 2S 0.00046 0.00516 -0.00085 -0.00469 -0.00064 37 6 H 1S 0.00000 -0.00013 -0.00001 -0.00027 -0.00167 38 2S 0.00010 0.00222 -0.00020 -0.00031 -0.00037 39 7 H 1S -0.00001 -0.00069 0.00000 0.00035 -0.00167 40 2S -0.00078 -0.00474 0.00043 0.00440 -0.00068 41 8 O 1S 0.00000 -0.00007 0.00000 0.00019 0.00000 42 2S -0.00002 0.00064 -0.00009 -0.00257 0.00000 43 2PX -0.00001 -0.00032 -0.00001 0.00004 0.00000 44 2PY -0.00014 -0.00367 -0.00014 -0.00232 0.00000 45 2PZ -0.00013 -0.00410 -0.00007 -0.00167 0.00000 46 3S 0.00021 0.01118 -0.00360 -0.01787 0.00000 47 3PX 0.00032 0.00091 0.00035 0.00165 0.00010 48 3PY -0.00358 -0.01575 -0.00219 -0.00635 0.00000 49 3PZ -0.00364 -0.01749 -0.00138 -0.00597 0.00000 50 4XX -0.00001 -0.00028 0.00001 -0.00004 0.00000 51 4YY 0.00002 0.00018 0.00011 0.00069 0.00000 52 4ZZ -0.00003 -0.00078 0.00002 0.00057 0.00000 53 4XY 0.00001 -0.00008 0.00006 0.00004 0.00000 54 4XZ 0.00002 -0.00002 0.00002 0.00002 0.00000 55 4YZ 0.00004 0.00007 0.00006 0.00020 0.00000 56 9 H 1S -0.00002 -0.00126 0.00000 0.00092 0.00000 57 2S -0.00054 -0.00446 0.00084 0.00608 0.00001 21 22 23 24 25 21 2S 0.30129 22 2PX 0.00000 0.39530 23 2PY 0.00000 0.00000 0.39449 24 2PZ 0.00000 0.00000 0.00000 0.40190 25 3S 0.23844 0.00000 0.00000 0.00000 0.33061 26 3PX 0.00000 0.10088 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.10757 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.10946 0.00000 29 4XX -0.00244 0.00000 0.00000 0.00000 -0.00208 30 4YY -0.00084 0.00000 0.00000 0.00000 -0.00017 31 4ZZ 0.00029 0.00000 0.00000 0.00000 0.00088 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.02800 0.00020 0.02419 0.07232 0.03714 36 2S 0.01106 0.00022 0.01485 0.04393 0.00969 37 6 H 1S 0.02705 0.06047 0.03582 0.00043 0.03086 38 2S 0.00815 0.04140 0.02165 0.00029 -0.00904 39 7 H 1S 0.02707 0.00020 0.04090 0.05458 0.03474 40 2S 0.01141 0.00015 0.02667 0.03545 0.01022 41 8 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 42 2S 0.00000 -0.00003 0.00000 0.00000 0.00046 43 2PX -0.00006 -0.00032 0.00000 0.00000 -0.00446 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00003 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 46 3S -0.00005 -0.00088 -0.00001 0.00000 0.00417 47 3PX -0.00274 -0.00811 0.00001 0.00000 -0.02408 48 3PY 0.00002 0.00003 0.00027 0.00000 0.00015 49 3PZ 0.00003 0.00004 0.00000 -0.00019 0.00022 50 4XX 0.00000 0.00007 0.00000 0.00000 -0.00032 51 4YY 0.00000 -0.00001 0.00000 0.00000 -0.00011 52 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00007 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 9 H 1S 0.00000 -0.00002 0.00000 0.00000 -0.00063 57 2S -0.00018 -0.00021 0.00025 0.00008 -0.00269 26 27 28 29 30 26 3PX 0.08221 27 3PY 0.00000 0.09927 28 3PZ 0.00000 0.00000 0.09601 29 4XX 0.00000 0.00000 0.00000 0.00120 30 4YY 0.00000 0.00000 0.00000 0.00001 0.00034 31 4ZZ 0.00000 0.00000 0.00000 -0.00025 0.00008 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.00023 0.01609 0.04849 -0.00089 -0.00023 36 2S 0.00023 0.01707 0.04369 -0.00211 -0.00032 37 6 H 1S 0.03908 0.02182 0.00031 0.00242 0.00022 38 2S 0.04056 0.01717 0.00036 0.00302 0.00021 39 7 H 1S 0.00006 0.02619 0.03617 -0.00090 0.00074 40 2S 0.00009 0.02752 0.03522 -0.00219 0.00106 41 8 O 1S -0.00002 0.00000 0.00000 0.00000 0.00000 42 2S 0.00010 -0.00001 -0.00004 0.00000 0.00000 43 2PX -0.00375 0.00005 0.00004 0.00003 0.00000 44 2PY -0.00001 0.00083 0.00000 0.00000 0.00000 45 2PZ -0.00007 0.00000 -0.00083 0.00000 0.00000 46 3S 0.00206 -0.00007 -0.00026 0.00006 0.00000 47 3PX -0.01410 0.00017 0.00009 0.00079 -0.00008 48 3PY 0.00000 0.00474 0.00000 0.00000 0.00000 49 3PZ -0.00022 0.00000 -0.00402 0.00000 0.00000 50 4XX 0.00022 0.00000 0.00000 0.00001 0.00000 51 4YY -0.00017 0.00000 0.00000 0.00000 0.00000 52 4ZZ -0.00017 0.00000 0.00001 0.00000 0.00000 53 4XY 0.00000 0.00008 0.00000 0.00000 0.00000 54 4XZ -0.00001 0.00000 -0.00005 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 9 H 1S -0.00043 0.00017 -0.00031 0.00000 0.00000 57 2S -0.00086 0.00101 -0.00049 -0.00008 0.00003 31 32 33 34 35 31 4ZZ 0.00117 32 4XY 0.00000 0.00119 33 4XZ 0.00000 0.00000 0.00023 34 4YZ 0.00000 0.00000 0.00000 0.00160 35 5 H 1S 0.00362 0.00001 0.00006 0.00310 0.21051 36 2S 0.00333 0.00000 0.00002 0.00069 0.10372 37 6 H 1S -0.00083 0.00380 0.00005 0.00003 -0.00040 38 2S -0.00227 0.00081 0.00001 0.00001 -0.00623 39 7 H 1S 0.00180 0.00002 0.00005 0.00405 -0.00043 40 2S 0.00191 0.00001 0.00001 0.00093 -0.00677 41 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.00001 0.00000 0.00000 0.00000 -0.00006 47 3PX -0.00005 0.00001 0.00001 0.00000 -0.00029 48 3PY 0.00000 0.00002 0.00000 0.00000 0.00001 49 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 50 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00002 -0.00001 -0.00001 0.00001 -0.00001 36 37 38 39 40 36 2S 0.13788 37 6 H 1S -0.00558 0.21128 38 2S -0.01345 0.10975 0.15475 39 7 H 1S -0.00643 -0.00040 -0.00613 0.21210 40 2S -0.01977 -0.00624 -0.01620 0.11099 0.15133 41 8 O 1S -0.00001 0.00000 0.00000 0.00000 0.00001 42 2S 0.00010 0.00000 0.00002 0.00000 -0.00013 43 2PX -0.00011 0.00000 0.00028 0.00000 0.00002 44 2PY 0.00010 0.00000 -0.00003 0.00000 0.00003 45 2PZ 0.00026 0.00000 0.00000 0.00000 0.00013 46 3S 0.00121 0.00001 0.00029 -0.00010 -0.00250 47 3PX -0.00035 0.00006 0.00326 -0.00022 0.00022 48 3PY 0.00077 0.00000 -0.00030 -0.00002 0.00013 49 3PZ 0.00165 0.00000 -0.00004 -0.00002 0.00062 50 4XX -0.00006 0.00000 0.00001 0.00000 0.00001 51 4YY 0.00002 0.00000 0.00000 0.00000 0.00005 52 4ZZ -0.00006 0.00000 -0.00001 0.00000 0.00005 53 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 56 9 H 1S -0.00010 0.00000 0.00001 0.00000 0.00064 57 2S -0.00067 -0.00001 -0.00009 0.00050 0.00436 41 42 43 44 45 41 8 O 1S 2.07492 42 2S -0.04128 0.50525 43 2PX 0.00000 0.00000 0.67076 44 2PY 0.00000 0.00000 0.00000 0.65440 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.69292 46 3S -0.03968 0.43279 0.00000 0.00000 0.00000 47 3PX 0.00000 0.00000 0.22947 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 0.20618 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.23068 50 4XX -0.00044 -0.00339 0.00000 0.00000 0.00000 51 4YY -0.00058 0.00155 0.00000 0.00000 0.00000 52 4ZZ -0.00049 -0.00086 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 9 H 1S -0.00105 0.01835 -0.00002 0.03727 0.05229 57 2S 0.00121 -0.01556 0.00000 0.01219 0.01654 46 47 48 49 50 46 3S 0.72376 47 3PX 0.00000 0.32006 48 3PY 0.00000 0.00000 0.26769 49 3PZ 0.00000 0.00000 0.00000 0.31103 50 4XX -0.00839 0.00000 0.00000 0.00000 0.00199 51 4YY 0.00156 0.00000 0.00000 0.00000 -0.00003 52 4ZZ -0.00981 0.00000 0.00000 0.00000 -0.00013 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 9 H 1S 0.00280 -0.00012 0.03863 0.06289 -0.00050 57 2S -0.06358 -0.00006 0.02025 0.03231 -0.00053 51 52 53 54 55 51 4YY 0.00052 52 4ZZ 0.00010 0.00337 53 4XY 0.00000 0.00000 0.00085 54 4XZ 0.00000 0.00000 0.00000 0.00149 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00191 56 9 H 1S 0.00162 0.00697 -0.00002 -0.00003 0.00551 57 2S 0.00139 0.00468 0.00000 0.00000 0.00053 56 57 56 9 H 1S 0.19919 57 2S 0.06937 0.07387 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.68905 3 2PX 0.62237 4 2PY 0.67274 5 2PZ 0.74605 6 3S 0.53260 7 3PX 0.15791 8 3PY 0.24183 9 3PZ 0.32200 10 4XX 0.00294 11 4YY -0.00049 12 4ZZ 0.00592 13 4XY 0.01684 14 4XZ 0.00660 15 4YZ 0.01732 16 2 H 1S 0.53739 17 2S 0.34258 18 3 H 1S 0.53642 19 2S 0.31459 20 4 C 1S 1.99185 21 2S 0.67916 22 2PX 0.70485 23 2PY 0.70671 24 2PZ 0.71612 25 3S 0.63571 26 3PX 0.29611 27 3PY 0.33646 28 3PZ 0.36314 29 4XX -0.00011 30 4YY -0.00096 31 4ZZ 0.00541 32 4XY 0.00934 33 4XZ 0.00194 34 4YZ 0.01154 35 5 H 1S 0.52445 36 2S 0.31534 37 6 H 1S 0.52482 38 2S 0.33183 39 7 H 1S 0.52700 40 2S 0.33755 41 8 O 1S 1.99248 42 2S 0.90246 43 2PX 0.97034 44 2PY 0.94945 45 2PZ 0.99767 46 3S 0.97674 47 3PX 0.60807 48 3PY 0.56010 49 3PZ 0.62511 50 4XX -0.00062 51 4YY 0.00618 52 4ZZ 0.00442 53 4XY 0.00390 54 4XZ 0.00381 55 4YZ 0.00958 56 9 H 1S 0.48185 57 2S 0.13361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.754317 0.366106 0.387267 0.362982 -0.031476 -0.020963 2 H 0.366106 0.656726 -0.046099 -0.055904 0.005980 0.002192 3 H 0.387267 -0.046099 0.586163 -0.042081 -0.006230 -0.000778 4 C 0.362982 -0.055904 -0.042081 5.161067 0.372319 0.341842 5 H -0.031476 0.005980 -0.006230 0.372319 0.555831 -0.025659 6 H -0.020963 0.002192 -0.000778 0.341842 -0.025659 0.585535 7 H -0.033016 -0.006221 0.005186 0.371783 -0.033402 -0.028973 8 O 0.272479 -0.036537 -0.040262 -0.050377 0.003218 0.003553 9 H -0.032086 -0.006275 0.007843 -0.004357 -0.000789 -0.000094 7 8 9 1 C -0.033016 0.272479 -0.032086 2 H -0.006221 -0.036537 -0.006275 3 H 0.005186 -0.040262 0.007843 4 C 0.371783 -0.050377 -0.004357 5 H -0.033402 0.003218 -0.000789 6 H -0.028973 0.003553 -0.000094 7 H 0.585412 -0.001717 0.005493 8 O -0.001717 8.225393 0.233935 9 H 0.005493 0.233935 0.411794 Mulliken atomic charges: 1 1 C -0.025611 2 H 0.120032 3 H 0.148992 4 C -0.457275 5 H 0.160208 6 H 0.143344 7 H 0.135457 8 O -0.609684 9 H 0.384536 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.243412 2 H 0.000000 3 H 0.000000 4 C -0.018265 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.225148 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.559943 2 H -0.104023 3 H -0.048723 4 C 0.027548 5 H -0.016635 6 H -0.023707 7 H -0.036298 8 O -0.589232 9 H 0.231128 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.407197 2 H 0.000000 3 H 0.000000 4 C -0.049093 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.358104 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 195.1570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1429 Y= -0.2275 Z= 1.2012 Tot= 1.6735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.9621 YY= -18.4166 ZZ= -18.9495 XY= 1.0007 XZ= -1.8324 YZ= -1.4458 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1860 YY= 1.3594 ZZ= 0.8266 XY= 1.0007 XZ= -1.8324 YZ= -1.4458 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2772 YYY= -2.2553 ZZZ= 0.2968 XYY= -3.3014 XXY= -1.4061 XXZ= 2.2777 XZZ= -2.4995 YZZ= -1.0631 YYZ= 0.8381 XYZ= 1.7534 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.7638 YYYY= -54.5001 ZZZZ= -33.1628 XXXY= 6.7295 XXXZ= -3.1459 YYYX= 3.9505 YYYZ= -2.2371 ZZZX= -1.4534 ZZZY= -1.1157 XXYY= -32.8768 XXZZ= -31.0932 YYZZ= -13.1967 XXYZ= -2.1318 YYXZ= -1.3314 ZZXY= 0.6290 N-N= 8.141738373734D+01 E-N=-5.246761877439D+02 KE= 1.536182545795D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.13799 29.02934 2 (A)--O -10.22825 15.88709 3 (A)--O -10.17785 15.88157 4 (A)--O -1.00972 2.49616 5 (A)--O -0.74317 1.48249 6 (A)--O -0.62045 1.47174 7 (A)--O -0.49730 1.44219 8 (A)--O -0.44745 1.24669 9 (A)--O -0.42630 1.32336 10 (A)--O -0.37893 1.21088 11 (A)--O -0.36769 1.34301 12 (A)--O -0.32075 1.79484 13 (A)--O -0.26304 2.19977 14 (A)--V 0.07578 1.12540 15 (A)--V 0.12328 1.13887 16 (A)--V 0.14546 1.03012 17 (A)--V 0.15626 1.06498 18 (A)--V 0.16738 1.00210 19 (A)--V 0.19029 0.96493 20 (A)--V 0.22180 1.91050 21 (A)--V 0.24729 1.48732 22 (A)--V 0.52622 1.88520 23 (A)--V 0.55136 1.63815 24 (A)--V 0.56438 2.12931 25 (A)--V 0.58217 2.02114 26 (A)--V 0.65534 2.50878 27 (A)--V 0.67883 2.07678 28 (A)--V 0.80294 2.62410 29 (A)--V 0.86074 2.68946 30 (A)--V 0.87386 2.81032 31 (A)--V 0.89261 2.65263 32 (A)--V 0.89779 2.69038 33 (A)--V 0.94750 2.71465 34 (A)--V 0.98427 2.30085 35 (A)--V 1.02373 3.23842 36 (A)--V 1.02834 2.58489 37 (A)--V 1.13416 3.11854 38 (A)--V 1.35629 2.45753 39 (A)--V 1.45471 2.59830 40 (A)--V 1.51799 2.55740 41 (A)--V 1.57095 2.65729 42 (A)--V 1.74371 2.94992 43 (A)--V 1.81105 2.95347 44 (A)--V 1.91139 3.12344 45 (A)--V 1.95458 3.36351 46 (A)--V 2.08832 3.64787 47 (A)--V 2.14134 3.44251 48 (A)--V 2.20286 3.65280 49 (A)--V 2.28582 3.61551 50 (A)--V 2.36626 3.69289 51 (A)--V 2.41097 3.76206 52 (A)--V 2.50659 3.82801 53 (A)--V 2.63966 4.18875 54 (A)--V 2.82334 4.53677 55 (A)--V 3.72253 10.28056 56 (A)--V 4.16620 10.20438 57 (A)--V 4.39258 10.23510 Total kinetic energy from orbitals= 1.536182545795D+02 Exact polarizability: 27.296 1.128 26.510 -0.224 -1.163 25.165 Approx polarizability: 33.445 2.622 33.990 0.602 -1.870 33.631 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004687 0.000006436 0.000018949 2 1 0.000005175 0.000023112 0.000018327 3 1 0.000004275 -0.000009515 -0.000009266 4 6 -0.000039854 -0.000044718 -0.000024526 5 1 0.000007574 0.000007408 0.000017236 6 1 0.000007878 0.000005366 0.000007109 7 1 0.000014390 0.000005844 -0.000012210 8 8 -0.000016062 0.000005264 0.000001217 9 1 0.000011936 0.000000803 -0.000016836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044718 RMS 0.000016508 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000005( 1) 0.000006( 10) 0.000019( 19) 2 H 0.000005( 2) 0.000023( 11) 0.000018( 20) 3 H 0.000004( 3) -0.000010( 12) -0.000009( 21) 4 C -0.000040( 4) -0.000045( 13) -0.000025( 22) 5 H 0.000008( 5) 0.000007( 14) 0.000017( 23) 6 H 0.000008( 6) 0.000005( 15) 0.000007( 24) 7 H 0.000014( 7) 0.000006( 16) -0.000012( 25) 8 O -0.000016( 8) 0.000005( 17) 0.000001( 26) 9 H 0.000012( 9) 0.000001( 18) -0.000017( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000044718 RMS 0.000016508 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.4173837373 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 The nuclear repulsion energy is now 81.4173837373 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= 1993474. SCF Done: E(RB+HF-LYP) = -155.033486230 A.U. after 8 cycles Convg = 0.8178D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 57 NOA= 13 NOB= 13 NVA= 44 NVB= 44 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= 1797368. 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. Inv2: IOpt= 1 Iter= 1 AM= 5.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 26.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13608 -10.22853 -10.18143 -1.00796 -0.74525 Alpha occ. eigenvalues -- -0.62141 -0.49691 -0.44849 -0.42794 -0.38127 Alpha occ. eigenvalues -- -0.36938 -0.32006 -0.26166 Alpha virt. eigenvalues -- 0.07670 0.12160 0.14347 0.15495 0.16267 Alpha virt. eigenvalues -- 0.18829 0.22117 0.24570 0.52454 0.54852 Alpha virt. eigenvalues -- 0.56345 0.57995 0.65409 0.67787 0.80474 Alpha virt. eigenvalues -- 0.85916 0.87364 0.88934 0.89540 0.94536 Alpha virt. eigenvalues -- 0.98411 1.02570 1.02876 1.13586 1.35512 Alpha virt. eigenvalues -- 1.45407 1.51800 1.57184 1.74371 1.81166 Alpha virt. eigenvalues -- 1.90969 1.95294 2.08849 2.14056 2.20061 Alpha virt. eigenvalues -- 2.28441 2.36607 2.41033 2.50745 2.63855 Alpha virt. eigenvalues -- 2.82475 3.72490 4.16402 4.39105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.750028 0.366187 0.387828 0.359995 -0.031073 -0.020697 2 H 0.366187 0.656217 -0.045967 -0.056638 0.006014 0.002318 3 H 0.387828 -0.045967 0.585431 -0.042595 -0.006258 -0.000737 4 C 0.359995 -0.056638 -0.042595 5.170271 0.371636 0.338367 5 H -0.031073 0.006014 -0.006258 0.371636 0.557838 -0.026283 6 H -0.020697 0.002318 -0.000737 0.338367 -0.026283 0.597984 7 H -0.032578 -0.006256 0.005202 0.371300 -0.033619 -0.029714 8 O 0.274957 -0.036263 -0.040291 -0.050469 0.003368 0.003608 9 H -0.031801 -0.006270 0.007807 -0.004581 -0.000802 -0.000085 7 8 9 1 C -0.032578 0.274957 -0.031801 2 H -0.006256 -0.036263 -0.006270 3 H 0.005202 -0.040291 0.007807 4 C 0.371300 -0.050469 -0.004581 5 H -0.033619 0.003368 -0.000802 6 H -0.029714 0.003608 -0.000085 7 H 0.587580 -0.001675 0.005465 8 O -0.001675 8.217313 0.234408 9 H 0.005465 0.234408 0.409723 Mulliken atomic charges: 1 1 C -0.022845 2 H 0.120658 3 H 0.149579 4 C -0.457285 5 H 0.159179 6 H 0.135239 7 H 0.134294 8 O -0.604956 9 H 0.386135 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.247393 2 H 0.000000 3 H 0.000000 4 C -0.028572 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.218821 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.558603 2 H -0.103309 3 H -0.047666 4 C 0.030575 5 H -0.018215 6 H -0.031613 7 H -0.037898 8 O -0.583890 9 H 0.233414 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.407628 2 H 0.000000 3 H 0.000000 4 C -0.057152 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.350476 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 195.2350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0115 Y= -0.2330 Z= 1.2022 Tot= 1.5883 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.0624 YY= -18.4178 ZZ= -18.9528 XY= 1.0000 XZ= -1.8365 YZ= -1.4495 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2514 YY= 1.3932 ZZ= 0.8582 XY= 1.0000 XZ= -1.8365 YZ= -1.4495 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9242 YYY= -2.2465 ZZZ= 0.3036 XYY= -3.4187 XXY= -1.4484 XXZ= 2.2737 XZZ= -2.5703 YZZ= -1.0521 YYZ= 0.8399 XYZ= 1.7523 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -161.6761 YYYY= -54.4959 ZZZZ= -33.1759 XXXY= 6.7085 XXXZ= -3.1582 YYYX= 3.9480 YYYZ= -2.2458 ZZZX= -1.4590 ZZZY= -1.1227 XXYY= -32.9746 XXZZ= -31.1511 YYZZ= -13.1984 XXYZ= -2.1412 YYXZ= -1.3418 ZZXY= 0.6423 N-N= 8.141738373734D+01 E-N=-5.246592968313D+02 KE= 1.536174517578D+02 Exact polarizability: 27.414 1.165 26.536 -0.213 -1.145 25.170 Approx polarizability: 33.629 2.688 34.034 0.629 -1.841 33.641 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001490762 -0.000291780 0.000014937 2 1 0.000097840 0.000029899 -0.000009875 3 1 0.000036784 -0.000012242 0.000039373 4 6 0.000179019 -0.000221876 -0.000040270 5 1 -0.000100248 -0.000071095 -0.000036237 6 1 0.000208025 0.000206128 0.000028591 7 1 -0.000040315 -0.000059129 0.000018665 8 8 0.001696738 0.000358180 -0.000119816 9 1 -0.000587081 0.000061914 0.000104633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696738 RMS 0.000467211 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.4173837373 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 The nuclear repulsion energy is now 81.4173837373 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= 1993474. SCF Done: E(RB+HF-LYP) = -155.035185494 A.U. after 8 cycles Convg = 0.8065D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 57 NOA= 13 NOB= 13 NVA= 44 NVB= 44 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= 1797368. 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. Inv2: IOpt= 1 Iter= 1 AM= 5.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 26.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13993 -10.22798 -10.17430 -1.01151 -0.74116 Alpha occ. eigenvalues -- -0.61950 -0.49774 -0.44653 -0.42476 -0.37659 Alpha occ. eigenvalues -- -0.36591 -0.32132 -0.26440 Alpha virt. eigenvalues -- 0.07451 0.12494 0.14732 0.15758 0.17228 Alpha virt. eigenvalues -- 0.19248 0.22239 0.24897 0.52783 0.55416 Alpha virt. eigenvalues -- 0.56523 0.58445 0.65666 0.67982 0.80106 Alpha virt. eigenvalues -- 0.86192 0.87405 0.89597 0.90045 0.94960 Alpha virt. eigenvalues -- 0.98426 1.02167 1.02833 1.13247 1.35745 Alpha virt. eigenvalues -- 1.45532 1.51799 1.57006 1.74364 1.81050 Alpha virt. eigenvalues -- 1.91308 1.95622 2.08812 2.14209 2.20511 Alpha virt. eigenvalues -- 2.28720 2.36646 2.41162 2.50577 2.64077 Alpha virt. eigenvalues -- 2.82192 3.72014 4.16835 4.39412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.759068 0.366007 0.386694 0.365637 -0.031875 -0.021197 2 H 0.366007 0.657248 -0.046239 -0.055174 0.005948 0.002071 3 H 0.386694 -0.046239 0.586906 -0.041569 -0.006205 -0.000817 4 C 0.365637 -0.055174 -0.041569 5.152492 0.372976 0.345049 5 H -0.031875 0.005948 -0.006205 0.372976 0.553844 -0.025037 6 H -0.021197 0.002071 -0.000817 0.345049 -0.025037 0.573392 7 H -0.033450 -0.006189 0.005170 0.372249 -0.033193 -0.028240 8 O 0.269909 -0.036811 -0.040237 -0.050289 0.003072 0.003500 9 H -0.032365 -0.006280 0.007881 -0.004126 -0.000776 -0.000104 7 8 9 1 C -0.033450 0.269909 -0.032365 2 H -0.006189 -0.036811 -0.006280 3 H 0.005170 -0.040237 0.007881 4 C 0.372249 -0.050289 -0.004126 5 H -0.033193 0.003072 -0.000776 6 H -0.028240 0.003500 -0.000104 7 H 0.583255 -0.001760 0.005524 8 O -0.001760 8.233542 0.233437 9 H 0.005524 0.233437 0.413877 Mulliken atomic charges: 1 1 C -0.028427 2 H 0.119420 3 H 0.148417 4 C -0.457244 5 H 0.161246 6 H 0.151384 7 H 0.136634 8 O -0.614362 9 H 0.382933 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.239409 2 H 0.000000 3 H 0.000000 4 C -0.007981 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.231429 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.561214 2 H -0.104698 3 H -0.049715 4 C 0.024448 5 H -0.015003 6 H -0.015853 7 H -0.034648 8 O -0.594581 9 H 0.228836 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.406800 2 H 0.000000 3 H 0.000000 4 C -0.041055 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.365745 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 195.0804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2737 Y= -0.2221 Z= 1.2001 Tot= 1.7640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8630 YY= -18.4158 ZZ= -18.9463 XY= 1.0010 XZ= -1.8282 YZ= -1.4420 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1213 YY= 1.3259 ZZ= 0.7954 XY= 1.0010 XZ= -1.8282 YZ= -1.4420 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6352 YYY= -2.2644 ZZZ= 0.2898 XYY= -3.1847 XXY= -1.3650 XXZ= 2.2816 XZZ= -2.4289 YZZ= -1.0742 YYZ= 0.8361 XYZ= 1.7544 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -159.8660 YYYY= -54.5056 ZZZZ= -33.1502 XXXY= 6.7479 XXXZ= -3.1338 YYYX= 3.9524 YYYZ= -2.2286 ZZZX= -1.4478 ZZZY= -1.1087 XXYY= -32.7810 XXZZ= -31.0362 YYZZ= -13.1953 XXYZ= -2.1224 YYXZ= -1.3209 ZZXY= 0.6156 N-N= 8.141738373734D+01 E-N=-5.246929413731D+02 KE= 1.536190651232D+02 Exact polarizability: 27.184 1.092 26.484 -0.237 -1.180 25.157 Approx polarizability: 33.275 2.557 33.950 0.575 -1.899 33.621 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001451929 0.000310208 -0.000011214 2 1 -0.000140808 0.000009630 -0.000001040 3 1 -0.000018527 0.000002109 -0.000025980 4 6 -0.000120505 0.000101024 0.000013159 5 1 0.000065427 0.000087406 0.000038241 6 1 -0.000197251 -0.000182653 -0.000018946 7 1 0.000063205 0.000086589 0.000005202 8 8 -0.001719220 -0.000366634 0.000080312 9 1 0.000615750 -0.000047678 -0.000079734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719220 RMS 0.000464766 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.4173837373 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 The nuclear repulsion energy is now 81.4173837373 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= 1993474. SCF Done: E(RB+HF-LYP) = -155.034503589 A.U. after 8 cycles Convg = 0.6769D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 57 NOA= 13 NOB= 13 NVA= 44 NVB= 44 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= 1797368. 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. Inv2: IOpt= 1 Iter= 1 AM= 3.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 26.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13767 -10.22972 -10.17725 -1.00950 -0.74333 Alpha occ. eigenvalues -- -0.62079 -0.49771 -0.44784 -0.42640 -0.37866 Alpha occ. eigenvalues -- -0.36744 -0.32113 -0.26302 Alpha virt. eigenvalues -- 0.07719 0.12318 0.14524 0.15493 0.16632 Alpha virt. eigenvalues -- 0.19020 0.22148 0.24697 0.52551 0.55118 Alpha virt. eigenvalues -- 0.56334 0.58284 0.65460 0.67838 0.80286 Alpha virt. eigenvalues -- 0.85963 0.87322 0.89305 0.89903 0.94643 Alpha virt. eigenvalues -- 0.98463 1.02420 1.02879 1.13444 1.35637 Alpha virt. eigenvalues -- 1.45432 1.51763 1.57054 1.74369 1.81133 Alpha virt. eigenvalues -- 1.91131 1.95434 2.08759 2.14118 2.20300 Alpha virt. eigenvalues -- 2.28587 2.36564 2.41097 2.50670 2.63921 Alpha virt. eigenvalues -- 2.82307 3.72290 4.16602 4.39195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.753634 0.363809 0.385934 0.363829 -0.031355 -0.021500 2 H 0.363809 0.666494 -0.047594 -0.056168 0.005986 0.002266 3 H 0.385934 -0.047594 0.596256 -0.042329 -0.006260 -0.000758 4 C 0.363829 -0.056168 -0.042329 5.159258 0.373533 0.339968 5 H -0.031355 0.005986 -0.006260 0.373533 0.548751 -0.025818 6 H -0.021500 0.002266 -0.000758 0.339968 -0.025818 0.593692 7 H -0.032728 -0.006234 0.005190 0.373553 -0.032289 -0.029003 8 O 0.273809 -0.036764 -0.040762 -0.050474 0.003144 0.003599 9 H -0.031759 -0.006288 0.007860 -0.004234 -0.000780 -0.000093 7 8 9 1 C -0.032728 0.273809 -0.031759 2 H -0.006234 -0.036764 -0.006288 3 H 0.005190 -0.040762 0.007860 4 C 0.373553 -0.050474 -0.004234 5 H -0.032289 0.003144 -0.000780 6 H -0.029003 0.003599 -0.000093 7 H 0.576113 -0.001702 0.005336 8 O -0.001702 8.222920 0.235215 9 H 0.005336 0.235215 0.406608 Mulliken atomic charges: 1 1 C -0.023673 2 H 0.114493 3 H 0.142463 4 C -0.456936 5 H 0.165090 6 H 0.137647 7 H 0.141764 8 O -0.608985 9 H 0.388135 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.233284 2 H 0.000000 3 H 0.000000 4 C -0.012435 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.220849 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.565027 2 H -0.110084 3 H -0.054943 4 C 0.025497 5 H -0.012329 6 H -0.027969 7 H -0.030831 8 O -0.590716 9 H 0.236347 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.400000 2 H 0.000000 3 H 0.000000 4 C -0.045632 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.354369 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 195.1662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1374 Y= -0.3548 Z= 1.2067 Tot= 1.6958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.9526 YY= -18.4392 ZZ= -18.9487 XY= 0.9619 XZ= -1.8429 YZ= -1.4590 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1724 YY= 1.3410 ZZ= 0.8314 XY= 0.9619 XZ= -1.8429 YZ= -1.4590 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3767 YYY= -2.5673 ZZZ= 0.2902 XYY= -3.2727 XXY= -1.6180 XXZ= 2.2873 XZZ= -2.4672 YZZ= -1.2048 YYZ= 0.8569 XYZ= 1.7579 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.8926 YYYY= -54.6464 ZZZZ= -33.1678 XXXY= 6.5246 XXXZ= -3.1800 YYYX= 3.8767 YYYZ= -2.2649 ZZZX= -1.4747 ZZZY= -1.1476 XXYY= -32.8111 XXZZ= -31.0322 YYZZ= -13.2340 XXYZ= -2.1556 YYXZ= -1.3376 ZZXY= 0.5836 N-N= 8.141738373734D+01 E-N=-5.246726562123D+02 KE= 1.536172510753D+02 Exact polarizability: 27.332 1.154 26.525 -0.207 -1.131 25.155 Approx polarizability: 33.507 2.672 34.013 0.625 -1.814 33.613 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000376959 -0.000993979 -0.000144511 2 1 0.000002891 0.000194529 0.000294828 3 1 -0.000012984 0.000128503 -0.000210511 4 6 -0.000036328 -0.000159596 0.000055332 5 1 -0.000051250 0.000014523 0.000170555 6 1 0.000147581 0.000066502 0.000025211 7 1 0.000005697 0.000115518 -0.000219527 8 8 0.000333922 0.001045296 0.000252798 9 1 -0.000012570 -0.000411294 -0.000224176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045296 RMS 0.000331917 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.4173837373 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 The nuclear repulsion energy is now 81.4173837373 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= 1993474. SCF Done: E(RB+HF-LYP) = -155.034165325 A.U. after 8 cycles Convg = 0.6929D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 57 NOA= 13 NOB= 13 NVA= 44 NVB= 44 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= 1797368. 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. Inv2: IOpt= 1 Iter= 1 AM= 5.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 26.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13834 -10.22680 -10.17848 -1.00996 -0.74305 Alpha occ. eigenvalues -- -0.62014 -0.49692 -0.44709 -0.42623 -0.37921 Alpha occ. eigenvalues -- -0.36792 -0.32036 -0.26307 Alpha virt. eigenvalues -- 0.07422 0.12305 0.14581 0.15733 0.16852 Alpha virt. eigenvalues -- 0.19079 0.22217 0.24763 0.52690 0.55154 Alpha virt. eigenvalues -- 0.56532 0.58158 0.65610 0.67928 0.80293 Alpha virt. eigenvalues -- 0.86182 0.87450 0.89207 0.89664 0.94862 Alpha virt. eigenvalues -- 0.98390 1.02324 1.02795 1.13387 1.35620 Alpha virt. eigenvalues -- 1.45509 1.51834 1.57136 1.74370 1.81077 Alpha virt. eigenvalues -- 1.91145 1.95481 2.08903 2.14148 2.20272 Alpha virt. eigenvalues -- 2.28575 2.36688 2.41097 2.50648 2.64010 Alpha virt. eigenvalues -- 2.82360 3.72215 4.16636 4.39319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.755333 0.368300 0.388490 0.362045 -0.031592 -0.020432 2 H 0.368300 0.647103 -0.044629 -0.055640 0.005974 0.002119 3 H 0.388490 -0.044629 0.576235 -0.041832 -0.006200 -0.000797 4 C 0.362045 -0.055640 -0.041832 5.163168 0.371042 0.343638 5 H -0.031592 0.005974 -0.006200 0.371042 0.562993 -0.025498 6 H -0.020432 0.002119 -0.000797 0.343638 -0.025498 0.577464 7 H -0.033305 -0.006208 0.005180 0.369907 -0.034532 -0.028941 8 O 0.271115 -0.036310 -0.039763 -0.050275 0.003292 0.003508 9 H -0.032418 -0.006262 0.007825 -0.004485 -0.000797 -0.000096 7 8 9 1 C -0.033305 0.271115 -0.032418 2 H -0.006208 -0.036310 -0.006262 3 H 0.005180 -0.039763 0.007825 4 C 0.369907 -0.050275 -0.004485 5 H -0.034532 0.003292 -0.000797 6 H -0.028941 0.003508 -0.000096 7 H 0.594849 -0.001734 0.005655 8 O -0.001734 8.227897 0.232607 9 H 0.005655 0.232607 0.417054 Mulliken atomic charges: 1 1 C -0.027535 2 H 0.125553 3 H 0.155490 4 C -0.457568 5 H 0.155318 6 H 0.149034 7 H 0.129129 8 O -0.610337 9 H 0.380916 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.253508 2 H 0.000000 3 H 0.000000 4 C -0.024088 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.229420 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.554848 2 H -0.097977 3 H -0.042483 4 C 0.029533 5 H -0.020911 6 H -0.019411 7 H -0.041746 8 O -0.587713 9 H 0.225861 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.414388 2 H 0.000000 3 H 0.000000 4 C -0.052536 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.361852 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 195.1494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1482 Y= -0.1002 Z= 1.1955 Tot= 1.6606 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.9718 YY= -18.3951 ZZ= -18.9509 XY= 1.0395 XZ= -1.8217 YZ= -1.4324 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1992 YY= 1.3775 ZZ= 0.8217 XY= 1.0395 XZ= -1.8217 YZ= -1.4324 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1787 YYY= -1.9439 ZZZ= 0.3029 XYY= -3.3304 XXY= -1.1943 XXZ= 2.2677 XZZ= -2.5320 YZZ= -0.9217 YYZ= 0.8190 XYZ= 1.7488 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.6379 YYYY= -54.3590 ZZZZ= -33.1608 XXXY= 6.9341 XXXZ= -3.1117 YYYX= 4.0246 YYYZ= -2.2087 ZZZX= -1.4319 ZZZY= -1.0836 XXYY= -32.9443 XXZZ= -31.1554 YYZZ= -13.1616 XXYZ= -2.1077 YYXZ= -1.3251 ZZXY= 0.6748 N-N= 8.141738373734D+01 E-N=-5.246794882337D+02 KE= 1.536192423016D+02 Exact polarizability: 27.260 1.102 26.495 -0.242 -1.195 25.174 Approx polarizability: 33.385 2.572 33.971 0.579 -1.926 33.651 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000335717 0.000990704 0.000148589 2 1 -0.000044527 -0.000138959 -0.000302304 3 1 0.000031915 -0.000120347 0.000220069 4 6 0.000096748 0.000055716 -0.000083015 5 1 0.000014713 -0.000010711 -0.000169547 6 1 -0.000161188 -0.000039938 -0.000016172 7 1 0.000015635 -0.000104089 0.000244943 8 8 -0.000332748 -0.001045753 -0.000295705 9 1 0.000043736 0.000413377 0.000253142 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045753 RMS 0.000331600 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.4173837373 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 The nuclear repulsion energy is now 81.4173837373 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= 1993474. SCF Done: E(RB+HF-LYP) = -155.033439014 A.U. after 8 cycles Convg = 0.6039D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 57 NOA= 13 NOB= 13 NVA= 44 NVB= 44 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= 1797368. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 26.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13837 -10.22854 -10.17790 -1.01013 -0.74333 Alpha occ. eigenvalues -- -0.62066 -0.49782 -0.44752 -0.42656 -0.37868 Alpha occ. eigenvalues -- -0.36785 -0.32078 -0.26336 Alpha virt. eigenvalues -- 0.07386 0.12326 0.14514 0.15512 0.16779 Alpha virt. eigenvalues -- 0.19052 0.22158 0.24700 0.52593 0.55139 Alpha virt. eigenvalues -- 0.56421 0.58221 0.65511 0.67860 0.80225 Alpha virt. eigenvalues -- 0.86110 0.87288 0.89210 0.89832 0.94760 Alpha virt. eigenvalues -- 0.98408 1.02361 1.02822 1.13410 1.35627 Alpha virt. eigenvalues -- 1.45457 1.51793 1.57074 1.74362 1.81104 Alpha virt. eigenvalues -- 1.91126 1.95445 2.08805 2.14121 2.20277 Alpha virt. eigenvalues -- 2.28565 2.36606 2.41084 2.50639 2.63949 Alpha virt. eigenvalues -- 2.82320 3.72241 4.16608 4.39240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.755852 0.363199 0.388715 0.363107 -0.030976 -0.021067 2 H 0.363199 0.669216 -0.046215 -0.056799 0.005968 0.002278 3 H 0.388715 -0.046215 0.576660 -0.041356 -0.006119 -0.000822 4 C 0.363107 -0.056799 -0.041356 5.161141 0.374225 0.341749 5 H -0.030976 0.005968 -0.006119 0.374225 0.544428 -0.024963 6 H -0.021067 0.002278 -0.000822 0.341749 -0.024963 0.586244 7 H -0.033515 -0.006323 0.005190 0.369726 -0.033265 -0.029718 8 O 0.272514 -0.036982 -0.039725 -0.050199 0.003150 0.003555 9 H -0.032086 -0.006458 0.007838 -0.004507 -0.000795 -0.000097 7 8 9 1 C -0.033515 0.272514 -0.032086 2 H -0.006323 -0.036982 -0.006458 3 H 0.005190 -0.039725 0.007838 4 C 0.369726 -0.050199 -0.004507 5 H -0.033265 0.003150 -0.000795 6 H -0.029718 0.003555 -0.000097 7 H 0.595603 -0.001755 0.005613 8 O -0.001755 8.222951 0.232607 9 H 0.005613 0.232607 0.416525 Mulliken atomic charges: 1 1 C -0.025741 2 H 0.112117 3 H 0.155836 4 C -0.457087 5 H 0.168347 6 H 0.142841 7 H 0.128443 8 O -0.606115 9 H 0.381359 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.242212 2 H 0.000000 3 H 0.000000 4 C -0.017456 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.224756 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.560276 2 H -0.110831 3 H -0.043155 4 C 0.027433 5 H -0.010156 6 H -0.024014 7 H -0.041729 8 O -0.584615 9 H 0.226791 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.406290 2 H 0.000000 3 H 0.000000 4 C -0.048466 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.357824 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 195.1713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1439 Y= -0.2219 Z= 1.0803 Tot= 1.5890 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.9598 YY= -18.4290 ZZ= -18.9586 XY= 0.9919 XZ= -1.8732 YZ= -1.4512 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1774 YY= 1.3535 ZZ= 0.8239 XY= 0.9919 XZ= -1.8732 YZ= -1.4512 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2822 YYY= -2.2244 ZZZ= 0.0450 XYY= -3.2946 XXY= -1.3976 XXZ= 2.1096 XZZ= -2.4793 YZZ= -1.0758 YYZ= 0.6682 XYZ= 1.7982 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.7700 YYYY= -54.5347 ZZZZ= -33.1969 XXXY= 6.7000 XXXZ= -3.2829 YYYX= 3.9382 YYYZ= -2.2897 ZZZX= -1.5614 ZZZY= -1.1393 XXYY= -32.9042 XXZZ= -31.0863 YYZZ= -13.2247 XXYZ= -2.0522 YYXZ= -1.3799 ZZXY= 0.6132 N-N= 8.141738373734D+01 E-N=-5.246700770196D+02 KE= 1.536188723313D+02 Exact polarizability: 27.307 1.145 26.541 -0.218 -1.172 25.177 Approx polarizability: 33.462 2.642 34.037 0.620 -1.888 33.667 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046627 -0.000161957 -0.000712256 2 1 -0.000059534 0.000228663 0.000306626 3 1 0.000038512 -0.000175871 0.000124969 4 6 0.000005980 -0.000015218 -0.000207842 5 1 -0.000008977 0.000166415 0.000156563 6 1 0.000004879 0.000027993 -0.000117304 7 1 -0.000031262 -0.000188982 0.000165064 8 8 -0.000071979 0.000314385 0.000564473 9 1 0.000169007 -0.000195428 -0.000280291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712256 RMS 0.000233795 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.4173837373 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 The nuclear repulsion energy is now 81.4173837373 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= 1993474. SCF Done: E(RB+HF-LYP) = -155.035225094 A.U. after 8 cycles Convg = 0.5921D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 57 NOA= 13 NOB= 13 NVA= 44 NVB= 44 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= 1797368. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 26.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13763 -10.22799 -10.17782 -1.00934 -0.74303 Alpha occ. eigenvalues -- -0.62027 -0.49681 -0.44739 -0.42607 -0.37919 Alpha occ. eigenvalues -- -0.36753 -0.32072 -0.26273 Alpha virt. eigenvalues -- 0.07764 0.12305 0.14570 0.15730 0.16712 Alpha virt. eigenvalues -- 0.19029 0.22206 0.24759 0.52650 0.55129 Alpha virt. eigenvalues -- 0.56458 0.58211 0.65556 0.67906 0.80361 Alpha virt. eigenvalues -- 0.86035 0.87479 0.89287 0.89749 0.94746 Alpha virt. eigenvalues -- 0.98446 1.02384 1.02849 1.13421 1.35630 Alpha virt. eigenvalues -- 1.45484 1.51805 1.57115 1.74378 1.81106 Alpha virt. eigenvalues -- 1.91150 1.95470 2.08857 2.14146 2.20294 Alpha virt. eigenvalues -- 2.28597 2.36646 2.41109 2.50678 2.63982 Alpha virt. eigenvalues -- 2.82346 3.72264 4.16631 4.39274 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.752981 0.368843 0.385713 0.362882 -0.031979 -0.020861 2 H 0.368843 0.644455 -0.045974 -0.055015 0.005992 0.002107 3 H 0.385713 -0.045974 0.595811 -0.042814 -0.006343 -0.000734 4 C 0.362882 -0.055015 -0.042814 5.161208 0.370243 0.341950 5 H -0.031979 0.005992 -0.006343 0.370243 0.567452 -0.026359 6 H -0.020861 0.002107 -0.000734 0.341950 -0.026359 0.584806 7 H -0.032521 -0.006121 0.005181 0.373719 -0.033534 -0.028236 8 O 0.272448 -0.036094 -0.040806 -0.050554 0.003286 0.003552 9 H -0.032077 -0.006097 0.007847 -0.004211 -0.000783 -0.000092 7 8 9 1 C -0.032521 0.272448 -0.032077 2 H -0.006121 -0.036094 -0.006097 3 H 0.005181 -0.040806 0.007847 4 C 0.373719 -0.050554 -0.004211 5 H -0.033534 0.003286 -0.000783 6 H -0.028236 0.003552 -0.000092 7 H 0.575369 -0.001680 0.005375 8 O -0.001680 8.227852 0.235221 9 H 0.005375 0.235221 0.407115 Mulliken atomic charges: 1 1 C -0.025428 2 H 0.127905 3 H 0.142119 4 C -0.457408 5 H 0.152023 6 H 0.143867 7 H 0.142447 8 O -0.613226 9 H 0.387701 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.244596 2 H 0.000000 3 H 0.000000 4 C -0.019070 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.225525 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.559626 2 H -0.097243 3 H -0.054270 4 C 0.027606 5 H -0.023118 6 H -0.023344 7 H -0.030847 8 O -0.593849 9 H 0.235439 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.408113 2 H 0.000000 3 H 0.000000 4 C -0.049703 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.358410 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 195.1443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1418 Y= -0.2330 Z= 1.3220 Tot= 1.7623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.9643 YY= -18.4052 ZZ= -18.9415 XY= 1.0098 XZ= -1.7913 YZ= -1.4404 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1939 YY= 1.3651 ZZ= 0.8288 XY= 1.0098 XZ= -1.7913 YZ= -1.4404 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2721 YYY= -2.2865 ZZZ= 0.5484 XYY= -3.3085 XXY= -1.4142 XXZ= 2.4458 XZZ= -2.5202 YZZ= -1.0505 YYZ= 1.0078 XYZ= 1.7084 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.7567 YYYY= -54.4700 ZZZZ= -33.1338 XXXY= 6.7602 XXXZ= -3.0082 YYYX= 3.9637 YYYZ= -2.1847 ZZZX= -1.3446 ZZZY= -1.0927 XXYY= -32.8506 XXZZ= -31.1017 YYZZ= -13.1714 XXYZ= -2.2114 YYXZ= -1.2826 ZZXY= 0.6458 N-N= 8.141738373734D+01 E-N=-5.246820513093D+02 KE= 1.536176126785D+02 Exact polarizability: 27.283 1.111 26.478 -0.231 -1.153 25.151 Approx polarizability: 33.429 2.601 33.947 0.584 -1.851 33.597 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004826 0.000154907 0.000709177 2 1 0.000017271 -0.000181359 -0.000300633 3 1 -0.000019411 0.000173032 -0.000123101 4 6 0.000059197 -0.000079709 0.000188172 5 1 -0.000027526 -0.000157570 -0.000172276 6 1 -0.000020457 -0.000013609 0.000125711 7 1 0.000051937 0.000210650 -0.000130179 8 8 0.000072369 -0.000314873 -0.000609648 9 1 -0.000138206 0.000208532 0.000312780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709177 RMS 0.000236754 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.2882469772D-04 Isotropic polarizability= 26.32 Bohr**3. 1 2 3 1 0.272966D+02 2 0.112824D+01 0.265091D+02 3 -0.224564D+00 -0.116258D+01 0.251635D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.5832514026D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 12 D= 2.3567864833D-04 Max difference in off-diagonal hyperpolarizabilities= 2.8638132506D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.608491D+02 K= 2 block: 1 2 1 0.193049D+02 2 0.137500D+02 0.783519D+01 K= 3 block: 1 2 3 1 0.639741D+01 2 0.911112D+01 0.168040D+02 3 0.335404D+01 -0.498309D+01 0.671339D+01 Full mass-weighted force constant matrix: Low frequencies --- -28.4010 -0.0010 -0.0010 -0.0008 8.2156 10.9045 Low frequencies --- 270.4868 321.4170 420.5136 Diagonal vibrational polarizability: 16.6095385 12.2339509 11.2638959 Diagonal vibrational hyperpolarizability: -17.5047323 -75.8773138 50.9312839 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 -- 270.4853 321.4111 420.5133 Red. masses -- 1.0888 1.1087 2.7085 Frc consts -- 0.0469 0.0675 0.2822 IR Inten -- 3.7891 118.5807 18.5955 Raman Activ -- 0.1549 3.8721 0.5947 Depolar (P) -- 0.7325 0.7483 0.4948 Depolar (U) -- 0.8456 0.8560 0.6621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 -0.04 0.04 0.01 -0.18 -0.04 2 1 0.02 0.08 -0.11 -0.03 -0.10 0.07 0.10 -0.13 -0.06 3 1 -0.01 -0.06 -0.12 0.01 0.02 0.09 0.06 -0.19 -0.05 4 6 0.00 0.00 0.00 0.04 0.02 -0.02 0.19 0.03 0.01 5 1 0.32 0.38 -0.20 -0.01 0.01 -0.02 0.53 0.06 0.02 6 1 -0.01 -0.05 0.57 0.00 0.08 -0.12 -0.09 0.40 0.07 7 1 -0.30 -0.34 -0.28 0.16 0.03 -0.02 0.45 0.09 0.04 8 8 0.00 -0.01 0.05 0.00 -0.03 -0.05 -0.21 0.11 0.03 9 1 -0.05 0.15 0.19 -0.59 0.59 0.47 -0.11 -0.21 -0.24 4 5 6 A A A Frequencies -- 811.6213 896.1469 1071.9324 Red. masses -- 1.0831 2.2698 1.7465 Frc consts -- 0.4204 1.0740 1.1824 IR Inten -- 3.0123 8.7961 4.7877 Raman Activ -- 0.1841 7.8666 5.2749 Depolar (P) -- 0.7087 0.3765 0.7184 Depolar (U) -- 0.8295 0.5470 0.8361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.07 -0.03 0.16 0.02 0.17 -0.09 0.04 2 1 0.20 -0.41 0.20 -0.23 0.12 0.02 0.27 0.07 -0.06 3 1 -0.23 0.37 0.27 -0.19 0.13 0.00 -0.06 -0.26 -0.10 4 6 0.00 0.00 -0.04 0.23 -0.01 0.01 -0.05 0.16 -0.02 5 1 0.33 -0.29 0.16 -0.17 -0.09 0.02 -0.28 -0.02 0.07 6 1 0.01 -0.03 0.18 0.63 -0.54 -0.06 0.21 -0.20 0.06 7 1 -0.34 0.26 0.21 -0.12 -0.13 -0.06 -0.52 0.18 0.03 8 8 -0.01 -0.01 0.01 -0.14 -0.08 -0.01 -0.04 -0.02 0.00 9 1 0.06 0.07 0.08 -0.01 -0.05 0.02 -0.46 -0.23 -0.18 7 8 9 A A A Frequencies -- 1088.0684 1150.1247 1297.5358 Red. masses -- 2.2528 1.7904 1.2696 Frc consts -- 1.5714 1.3954 1.2594 IR Inten -- 117.5594 7.6033 10.7996 Raman Activ -- 1.6741 4.0848 5.3438 Depolar (P) -- 0.6751 0.4307 0.7269 Depolar (U) -- 0.8061 0.6021 0.8419 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.07 -0.06 0.05 0.16 0.12 -0.02 -0.04 0.09 2 1 0.11 -0.22 0.10 0.36 0.47 -0.05 -0.46 0.09 -0.02 3 1 0.54 0.28 0.11 -0.08 -0.13 -0.12 0.57 -0.18 -0.06 4 6 -0.08 0.02 0.06 -0.03 -0.09 -0.08 0.01 0.03 -0.11 5 1 -0.18 0.23 -0.06 0.48 -0.16 0.00 0.17 -0.24 0.07 6 1 -0.17 0.16 -0.09 -0.27 0.22 0.16 0.05 -0.07 0.18 7 1 0.16 -0.06 -0.04 0.10 0.17 0.14 -0.25 0.21 0.08 8 8 -0.16 -0.10 -0.02 -0.04 -0.07 -0.03 -0.02 0.01 -0.01 9 1 0.43 0.15 0.23 -0.25 -0.14 -0.09 0.33 0.16 0.13 10 11 12 A A A Frequencies -- 1398.1551 1426.3731 1444.6980 Red. masses -- 1.2252 1.2012 1.3043 Frc consts -- 1.4111 1.4399 1.6040 IR Inten -- 2.0578 15.9261 41.8283 Raman Activ -- 9.2867 4.2269 7.7144 Depolar (P) -- 0.7428 0.7234 0.7444 Depolar (U) -- 0.8525 0.8395 0.8535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.05 -0.05 0.02 -0.04 -0.11 0.03 -0.03 2 1 0.74 0.11 0.01 0.15 -0.07 0.03 0.36 -0.04 0.05 3 1 -0.06 -0.19 -0.06 0.50 0.12 0.01 0.58 0.10 -0.01 4 6 0.00 0.05 0.01 -0.08 0.06 0.01 0.10 -0.03 0.00 5 1 -0.05 -0.08 0.09 0.41 -0.11 0.12 -0.36 0.04 -0.07 6 1 0.14 -0.14 0.03 0.27 -0.36 -0.13 -0.17 0.32 0.01 7 1 0.07 -0.09 -0.10 0.30 -0.12 -0.16 -0.38 0.01 0.06 8 8 -0.02 0.00 -0.06 0.02 -0.02 0.03 0.02 -0.02 0.02 9 1 0.46 0.25 0.17 -0.31 -0.16 -0.11 -0.22 -0.13 -0.08 13 14 15 A A A Frequencies -- 1519.8920 1523.3570 1547.5514 Red. masses -- 1.0463 1.0466 1.0904 Frc consts -- 1.4240 1.4310 1.5386 IR Inten -- 6.5582 1.4581 0.1337 Raman Activ -- 15.2817 30.4621 1.4018 Depolar (P) -- 0.7481 0.7488 0.5685 Depolar (U) -- 0.8559 0.8564 0.7249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.03 -0.03 0.00 -0.01 -0.08 0.00 2 1 -0.01 0.01 0.02 -0.08 0.30 -0.19 0.06 0.51 -0.33 3 1 -0.03 -0.08 -0.03 -0.05 0.26 0.24 0.06 0.43 0.42 4 6 0.00 -0.01 0.05 0.01 0.04 0.00 -0.01 -0.02 0.00 5 1 0.44 0.18 -0.05 -0.04 -0.48 0.30 0.03 0.29 -0.18 6 1 -0.01 0.08 -0.70 -0.16 0.24 -0.01 0.10 -0.15 -0.03 7 1 -0.49 -0.13 -0.04 -0.09 -0.42 -0.38 0.00 0.24 0.22 8 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 0.04 0.03 -0.01 -0.01 -0.01 0.02 0.01 0.01 16 17 18 A A A Frequencies -- 2994.3075 3040.4258 3090.1405 Red. masses -- 1.0729 1.0382 1.0930 Frc consts -- 5.6677 5.6547 6.1493 IR Inten -- 76.8571 17.5724 6.2599 Raman Activ -- 101.3544 120.9802 114.1650 Depolar (P) -- 0.2751 0.0199 0.6982 Depolar (U) -- 0.4315 0.0390 0.8223 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.06 0.00 -0.01 0.00 0.00 -0.04 0.06 2 1 -0.05 0.49 0.84 -0.01 0.02 0.04 0.01 -0.06 -0.09 3 1 0.00 0.10 -0.15 0.00 0.04 -0.04 -0.03 0.49 -0.57 4 6 0.00 0.00 0.01 -0.04 0.03 -0.02 0.03 0.03 -0.04 5 1 0.00 -0.02 -0.04 0.02 -0.21 -0.39 -0.01 0.15 0.23 6 1 -0.04 -0.04 0.00 0.41 0.32 0.03 -0.34 -0.26 -0.04 7 1 0.00 0.04 -0.04 0.03 -0.47 0.55 0.02 -0.26 0.30 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 19 20 21 A A A Frequencies -- 3110.6227 3128.9992 3738.0638 Red. masses -- 1.0980 1.1027 1.0661 Frc consts -- 6.2595 6.3612 8.7768 IR Inten -- 62.7510 37.0033 7.6734 Raman Activ -- 41.0748 49.0467 71.8894 Depolar (P) -- 0.2601 0.6987 0.2886 Depolar (U) -- 0.4128 0.8226 0.4479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 2 1 0.01 -0.05 -0.07 -0.01 0.05 0.09 0.00 0.00 0.00 3 1 -0.03 0.40 -0.47 0.01 -0.11 0.13 0.00 -0.01 0.02 4 6 -0.04 -0.05 0.03 -0.02 -0.04 -0.08 0.00 0.00 0.00 5 1 0.00 -0.03 -0.03 -0.05 0.43 0.74 0.00 0.00 0.00 6 1 0.48 0.36 0.05 0.34 0.26 0.01 0.00 0.00 0.00 7 1 -0.03 0.32 -0.37 0.01 -0.15 0.15 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.05 9 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.66 0.75 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 46.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 52.59276 197.53278 223.39154 X 0.99975 -0.01439 -0.01712 Y 0.01342 0.99837 -0.05553 Z 0.01789 0.05528 0.99831 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.64688 0.43848 0.38772 Rotational constants (GHZ): 34.31539 9.13641 8.07883 Zero-point vibrational energy 211083.6 (Joules/Mol) 50.45020 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 389.17 462.44 605.02 1167.74 1289.35 (Kelvin) 1542.27 1565.49 1654.77 1866.86 2011.63 2052.23 2078.60 2186.78 2191.77 2226.58 4308.14 4374.49 4446.02 4475.49 4501.93 5378.23 Zero-point correction= 0.080398 (Hartree/Particle) Thermal correction to Energy= 0.084621 Thermal correction to Enthalpy= 0.085566 Thermal correction to Gibbs Free Energy= 0.055066 Sum of electronic and zero-point Energies= -154.953890 Sum of electronic and thermal Energies= -154.949666 Sum of electronic and thermal Enthalpies= -154.948722 Sum of electronic and thermal Free Energies= -154.979222 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.101 13.366 64.193 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.406 Rotational 0.889 2.981 22.367 Vibrational 51.323 7.404 4.420 Vibration 1 0.674 1.728 1.593 Vibration 2 0.707 1.633 1.303 Vibration 3 0.783 1.426 0.890 Q Log10(Q) Ln(Q) Total Bot 0.469491D-25 -25.328373 -58.320734 Total V=0 0.448574D+12 11.651834 26.829340 Vib (Bot) 0.221707D-36 -36.654220 -84.399460 Vib (Bot) 1 0.714322D+00 -0.146106 -0.336421 Vib (Bot) 2 0.584372D+00 -0.233310 -0.537217 Vib (Bot) 3 0.417396D+00 -0.379452 -0.873720 Vib (V=0) 0.211830D+01 0.325987 0.750614 Vib (V=0) 1 0.137193D+01 0.137331 0.316216 Vib (V=0) 2 0.126908D+01 0.103491 0.238296 Vib (V=0) 3 0.115132D+01 0.061196 0.140910 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122796D+08 7.089185 16.323451 Rotational 0.172450D+05 4.236662 9.755276 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004687 0.000006436 0.000018949 2 1 0.000005175 0.000023112 0.000018327 3 1 0.000004275 -0.000009515 -0.000009266 4 6 -0.000039854 -0.000044718 -0.000024526 5 1 0.000007574 0.000007408 0.000017236 6 1 0.000007878 0.000005366 0.000007109 7 1 0.000014390 0.000005844 -0.000012210 8 8 -0.000016062 0.000005264 0.000001217 9 1 0.000011936 0.000000803 -0.000016836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044718 RMS 0.000016508 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000005( 1) 0.000006( 10) 0.000019( 19) 2 H 0.000005( 2) 0.000023( 11) 0.000018( 20) 3 H 0.000004( 3) -0.000010( 12) -0.000009( 21) 4 C -0.000040( 4) -0.000045( 13) -0.000025( 22) 5 H 0.000008( 5) 0.000007( 14) 0.000017( 23) 6 H 0.000008( 6) 0.000005( 15) 0.000007( 24) 7 H 0.000014( 7) 0.000006( 16) -0.000012( 25) 8 O -0.000016( 8) 0.000005( 17) 0.000001( 26) 9 H 0.000012( 9) 0.000001( 18) -0.000017( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000044718 RMS 0.000016508 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 --- 0.00325 0.00527 0.02192 0.03037 0.05194 Eigenvalues --- 0.06523 0.08276 0.08999 0.10910 0.11876 Eigenvalues --- 0.14746 0.16624 0.19876 0.27324 0.48756 Eigenvalues --- 0.63427 0.70219 0.74578 0.81117 0.83168 Eigenvalues --- 0.95769 Angle between quadratic step and forces= 71.32 degrees. Linear search not attempted -- first point. TrRot= -0.000053 -0.000009 -0.000025 -0.000006 -0.000036 -0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.59906 0.00000 0.00000 0.00024 0.00020 0.59926 Y1 0.88196 0.00001 0.00000 -0.00011 -0.00013 0.88183 Z1 0.01378 0.00002 0.00000 0.00000 0.00000 0.01378 X2 2.67899 0.00001 0.00000 0.00028 0.00025 2.67923 Y2 0.95680 0.00002 0.00000 -0.00013 -0.00018 0.95662 Z2 -0.08373 0.00002 0.00000 0.00058 0.00065 -0.08308 X3 -0.08238 0.00000 0.00000 0.00050 0.00049 -0.08189 Y3 2.83443 -0.00001 0.00000 -0.00007 -0.00008 2.83435 Z3 -0.05730 -0.00001 0.00000 -0.00048 -0.00050 -0.05780 X4 -0.44624 -0.00004 0.00000 0.00002 0.00004 -0.44620 Y4 -0.62176 -0.00004 0.00000 -0.00016 -0.00016 -0.62192 Z4 -2.21452 -0.00002 0.00000 -0.00001 -0.00005 -2.21457 X5 -2.51416 0.00001 0.00000 0.00009 0.00010 -2.51406 Y5 -0.66498 0.00001 0.00000 -0.00044 -0.00042 -0.66539 Z5 -2.15209 0.00002 0.00000 0.00112 0.00100 -2.15109 X6 0.14249 0.00001 0.00000 -0.00086 -0.00077 0.14172 Y6 0.21422 0.00001 0.00000 0.00058 0.00057 0.21479 Z6 -4.01721 0.00001 0.00000 0.00005 0.00003 -4.01718 X7 0.23934 0.00001 0.00000 0.00064 0.00063 0.23997 Y7 -2.58003 0.00001 0.00000 0.00006 0.00005 -2.57998 Z7 -2.17847 -0.00001 0.00000 -0.00090 -0.00092 -2.17939 X8 -0.22342 -0.00002 0.00000 -0.00036 -0.00050 -0.22392 Y8 -0.06745 0.00001 0.00000 0.00016 0.00016 -0.06730 Z8 2.39336 0.00000 0.00000 -0.00010 -0.00014 2.39322 X9 0.40613 0.00001 0.00000 -0.00026 -0.00043 0.40571 Y9 -1.78200 0.00000 0.00000 0.00020 0.00018 -1.78181 Z9 2.54638 -0.00002 0.00000 -0.00006 -0.00007 2.54631 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-3.051847D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H6O1|PCUSER|10-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Ethanol(Ethyl alcohol)||0,1|C,0.3 170094833,0.4667108644,0.0072909548|H,1.4176588103,0.5063163627,-0.044 3085542|H,-0.0435931377,1.4999154795,-0.0303220021|C,-0.2361374751,-0. 3290196371,-1.1718746311|H,-1.3304378942,-0.3518903565,-1.1388391143|H ,0.0754025846,0.113359778,-2.1258149034|H,0.1266545251,-1.3652914774,- 1.1527970916|O,-0.1182292655,-0.0356955279,1.2665124053|H,0.2149171874 ,-0.9429929268,1.3474844807||Version=x86-Win32-G03RevB.04|State=1-A|HF =-155.0342871|RMSD=9.920e-009|RMSF=1.651e-005|Dipole=0.3309942,-0.3582 79,-0.4422647|DipoleDeriv=0.4672737,0.0837115,-0.054725,0.0876848,0.39 14367,-0.1070993,-0.0875021,-0.1221565,0.8211176,-0.2562837,-0.0602951 ,0.0234387,-0.0138509,0.0105367,-0.0011247,0.0060215,0.0179584,-0.0663 217,0.0233211,0.0642879,0.0030643,0.0427665,-0.1559213,0.0000911,-0.00 02321,-0.0077875,-0.0135687,0.0628432,-0.0530191,-0.0602723,-0.0346343 ,0.0797697,-0.0822166,-0.037713,-0.0368503,-0.0599693,-0.1448632,-0.01 82291,-0.0199119,-0.0111132,0.044285,-0.0259638,0.0128797,-0.0161864,0 .0506727,0.0410433,-0.0336231,0.0525506,-0.0340681,0.0188324,0.0725431 ,0.0370918,0.0569245,-0.130997,0.0206512,0.0758435,-0.0235024,0.054685 8,-0.1617979,-0.0191417,-0.0261122,0.0230846,0.032252,-0.4946467,-0.15 73449,0.0300413,-0.1761669,-0.3272864,0.1448023,0.0375266,0.1225145,-0 .945764,0.2806611,0.0986684,0.0493167,0.0846964,0.1001451,0.0181094,0. 0580399,-0.0375014,0.3125784|Polar=24.4548895,-0.1464721,26.9435526,-0 .0983097,-1.0447496,27.5706598|PolarDeriv=-6.9901474,-1.5926458,2.3487 42,-0.1626982,-0.1050197,1.7983601,-0.8637196,1.6508373,-6.4915825,0.2 17101,0.1876788,1.5177712,1.8873289,0.3810342,0.7737167,0.8090036,1.12 51575,-0.9682477,9.5628307,1.5847983,0.2605111,-0.0023007,-0.0604114,0 .7336548,0.4659609,1.9832359,1.3324931,-0.1971869,-0.1505409,-0.556354 2,-0.646524,-0.2425986,-0.0590142,2.5916137,0.2222215,-0.2687962,-0.48 6831,2.3346998,-1.6645075,-0.0218435,-0.098233,-0.9348533,0.5992726,-1 .4473654,8.7429928,-0.1191156,0.3056649,0.3598601,0.0243615,0.0631522, -0.1755956,-0.8332671,1.9778604,0.1504569,5.9551569,0.8950769,-2.51181 09,0.5129817,0.3057091,-2.2528502,-0.1455239,-1.9559204,5.0069305,0.18 32899,0.6466463,-2.5209298,-0.5189225,0.2857542,0.0466838,-1.9250157,- 2.6686536,3.2189076,-8.6693529,-0.6876165,-0.2186053,-0.8485523,-0.178 7058,-0.4812866,-0.2322298,-1.9281038,-0.8479832,-0.0785654,-0.1337824 ,0.6927152,0.1278544,0.0000369,0.211113,-1.8740014,0.413144,-0.4195948 ,0.5660165,0.8362957,0.6880593,-2.2564384,-0.1862709,1.2811805,0.40181 47,0.9579577,1.4730624,-0.1461641,-2.3756914,1.5562768,-0.2932249,-0.0 955189,-0.4755251,1.1830526,1.935984,-8.6933964,0.7124573,-2.3773724,1 .3524933,-0.1295087,0.134886,0.9827513,-0.4771724,1.3724628,-7.8720658 ,0.0823665,-0.9253654,-0.3490934,0.2009401,0.0050177,0.0381867,1.03455 22,-1.759538,-0.4872976,-1.3547706,0.7104822,-1.7094586,2.2213795,1.00 22058,-1.8666361,0.4709761,-1.7355675,5.4645394,0.3030597,-0.3678771,1 .1451786,-0.8364943,-0.2598442,-0.7588133,-1.436427,0.4079279,6.368039 2,0.7046405,-1.7037181,1.4545765,0.6869806,-0.8141601,0.7396794,-0.219 3786,1.1024633,-6.8083868,-0.2447852,2.8132672,-1.8454246,0.0546808,-0 .1370335,0.399248,0.4504891,-1.6541037,1.099929|HyperPolar=7.0301505,5 .5406981,9.5067737,-18.0140375,-12.6918118,-8.3943494,0.0535427,13.750 6069,8.4419878,-68.1634674|PG=C01 [X(C2H6O1)]|NImag=0||0.57995383,-0.0 4553324,0.60354788,0.00025918,-0.00609539,0.44942113,-0.29116225,-0.00 022734,-0.00109858,0.31832035,0.00171456,-0.05850475,-0.00139719,0.006 04440,0.05417548,-0.00249325,0.00096996,-0.04985914,-0.00812150,-0.001 99142,0.06333015,-0.08893827,0.09033082,-0.00276234,-0.01102663,0.0312 1861,-0.00035765,0.08714897,0.08424478,-0.27980860,0.00383414,0.000886 40,0.00200738,-0.00100310,-0.09038310,0.30660903,0.00114083,-0.0047180 6,-0.04766553,-0.00103181,-0.00038694,0.00191233,-0.00007328,-0.009875 38,0.06368981,-0.10580596,-0.02675128,-0.03724225,-0.01209081,-0.01962 452,-0.02766724,0.00502696,0.00627979,0.00925892,0.57276143,-0.0256857 3,-0.12515927,-0.05325450,0.00114630,0.00046330,-0.00101969,-0.0135104 1,-0.01577137,-0.02599285,-0.01389679,0.54824599,-0.03405200,-0.044515 78,-0.13379752,-0.00103591,-0.00240635,0.00171003,-0.00081925,-0.00151 065,0.00098613,-0.03095570,-0.04035171,0.52055607,-0.01378803,-0.00105 282,0.00154740,0.00079121,-0.00183007,-0.00204824,0.00089556,-0.000289 19,-0.00002896,-0.31580871,-0.00271233,0.01001255,0.34219121,-0.021473 13,-0.00102639,0.00170014,-0.00146563,-0.00107195,-0.00379100,-0.00014 162,0.00061800,0.00097941,-0.00198835,-0.05066208,0.00022459,0.0046963 4,0.05102304,-0.02926034,-0.00101114,0.00058901,-0.00210685,-0.0030531 8,-0.00420549,0.00088264,0.00068583,0.00093926,0.01176350,0.00141331,- 0.04957351,-0.01023217,0.00192051,0.04972360,0.00304647,0.00773306,-0. 00983490,-0.00009156,0.00035946,0.00081496,0.00032080,0.00007732,0.000 43939,-0.07139223,-0.03156149,0.06482578,-0.00701141,-0.01389791,0.029 30053,0.07154604,0.00749429,0.00888573,-0.01372936,-0.00005459,0.00040 744,0.00086274,0.00055953,0.00038497,0.00084372,-0.03173757,-0.0932349 6,0.09313603,0.00021974,-0.00084675,-0.00109305,0.03471732,0.09704504, 0.01055726,0.01509259,-0.01787676,-0.00096289,-0.00006498,0.00099243,0 .00047536,-0.00052439,0.00082025,0.06411625,0.09196591,-0.24634324,0.0 0017487,-0.00061619,0.00046743,-0.07154946,-0.10168219,0.26778161,0.00 487739,-0.01449516,0.00075610,0.00083532,0.00002771,0.00103086,0.00013 446,-0.00150469,-0.00277096,-0.08064579,0.08247891,-0.00287163,-0.0095 1377,0.03213073,-0.00176974,0.00278284,-0.00976043,-0.00048489,0.08160 958,0.00623964,-0.01953608,0.00251315,-0.00047713,0.00085270,0.0001197 2,-0.00220567,-0.00024855,-0.00310886,0.08208434,-0.27630248,0.0069748 5,-0.00021798,0.00162990,0.00013291,0.00435675,-0.01190578,0.00008848, -0.08974273,0.30233340,0.01005330,-0.02766216,-0.00011377,0.00043537,0 .00129943,0.00087218,-0.00217738,-0.00288746,-0.00403764,-0.00177723,0 .00715093,-0.04939164,0.00059229,-0.00148141,-0.00089126,-0.01119097,0 .02757254,0.00040661,0.00424173,-0.00529635,0.05056183,-0.09077974,0.0 0612832,0.04148316,-0.00632970,-0.01647923,0.03903655,0.00602110,0.002 09484,-0.00891038,0.00814484,0.00311570,-0.00511792,0.00265899,0.00187 824,0.00171565,0.00091616,-0.00104596,-0.00252121,-0.00038890,-0.00025 501,0.00007212,0.15320736,-0.01535844,-0.10982623,0.06915716,-0.005931 50,0.00080854,0.00764010,-0.01304800,-0.01471189,0.03825274,0.00550035 ,0.00864523,-0.01036078,0.00128997,0.00041147,0.00093798,-0.00146174,- 0.00037430,-0.00352394,0.00007771,0.00320853,0.00045714,-0.14455896,0. 53934794,0.05732351,0.02444522,-0.19115673,0.01350804,0.00869604,-0.01 597309,0.00235047,0.00912205,-0.01081040,0.01382657,0.01853991,-0.0456 1041,0.00000930,0.00120962,0.00316019,-0.00320752,-0.00523231,-0.00697 227,0.00159204,-0.00001343,0.00341018,-0.08070533,-0.10915568,0.301776 93,0.00259656,-0.01613236,0.00689223,0.00075406,-0.00143091,-0.0001945 0,0.00041704,-0.00140614,0.00197625,-0.00018973,0.00062584,0.00001408, -0.00041506,0.00026134,-0.00029322,-0.00011711,-0.00039233,0.00019471, 0.00030888,0.00021779,-0.00024922,-0.07345013,0.17349062,-0.00469708,0 .07009549,0.00835726,-0.01857228,-0.00272814,0.00007909,0.00086185,-0. 00178731,-0.00282017,0.00092103,0.00400623,0.00013405,0.00377564,-0.00 119022,-0.00010365,-0.00007523,0.00006683,-0.00032276,-0.00036137,-0.0 0073529,0.00078796,-0.00003163,0.00084734,0.14912206,-0.42750930,0.052 38858,-0.15523384,0.44099128,-0.01352848,0.04349475,-0.00954068,0.0004 1413,-0.00069541,0.00122059,0.00248143,0.00215897,-0.00583422,-0.00132 282,0.00154869,0.00146409,-0.00002705,-0.00014567,-0.00020923,0.000402 19,-0.00067812,0.00072395,0.00027649,-0.00141046,-0.00081649,0.0149473 6,0.00659528,-0.03782440,-0.00364326,-0.05086802,0.05081638||-0.000004 69,-0.00000644,-0.00001895,-0.00000517,-0.00002311,-0.00001833,-0.0000 0428,0.00000952,0.00000927,0.00003985,0.00004472,0.00002453,-0.0000075 7,-0.00000741,-0.00001724,-0.00000788,-0.00000537,-0.00000711,-0.00001 439,-0.00000584,0.00001221,0.00001606,-0.00000526,-0.00000122,-0.00001 194,-0.00000080,0.00001684|||@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 6 minutes 3.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 01:44:12 2010.