Entering Gaussian System, Link 0=g03 Input=i0005.gjf Output=i0005.log Initial command: l1.exe .\gxx.inp i0005.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1840. 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 19-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; ----- Ozone ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.26774 0. -1.07186 O -0.39262 0. 0.18615 O 0.66037 0. 0.88572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.267744 0.000000 -1.071864 2 8 0 -0.392623 0.000000 0.186148 3 8 0 0.660368 0.000000 0.885716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 O 1.264194 0.000000 3 O 2.166451 1.264194 0.000000 Stoichiometry O3 Framework group C2V[C2(O),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 1.083226 -0.217258 2 8 0 0.000000 0.000000 0.434516 3 8 0 0.000000 -1.083226 -0.217258 --------------------------------------------------------------------- Rotational constants (GHZ): 111.5661875 13.4637924 12.0139505 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 0.000000000000 2.046999814574 -0.410557962520 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O1 Shell 2 SP 3 bf 2 - 5 0.000000000000 2.046999814574 -0.410557962520 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O1 Shell 3 SP 1 bf 6 - 9 0.000000000000 2.046999814574 -0.410557962520 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 0.000000000000 2.046999814574 -0.410557962520 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 0.000000000000 0.000000000000 0.821116218119 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 0.000000000000 0.000000000000 0.821116218119 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 0.000000000000 0.000000000000 0.821116218119 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 0.000000000000 0.000000000000 0.821116218119 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 0.000000000000 -2.046999814574 -0.410557962520 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 O3 Shell 10 SP 3 bf 32 - 35 0.000000000000 -2.046999814574 -0.410557962520 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 O3 Shell 11 SP 1 bf 36 - 39 0.000000000000 -2.046999814574 -0.410557962520 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 0.000000000000 -2.046999814574 -0.410557962520 0.8000000000D+00 0.1000000000D+01 There are 19 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.2119672073 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 19 5 7 14 NBsUse= 45 1.00D-06 NBFU= 19 5 7 14 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.70D-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 (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. 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= 1061908. 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) = -225.406453574 A.U. after 12 cycles Convg = 0.2754D-08 -V/T = 2.0081 S**2 = 0.0000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 45 NOA= 12 NOB= 12 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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= 966633. There are 9 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 9 vectors were produced by pass 5. 4 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 9.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 60 with in-core refinement. Isotropic polarizability for W= 0.000000 13.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.45122 -19.27035 -19.27033 -1.36649 -1.09720 Alpha occ. eigenvalues -- -0.77942 -0.59938 -0.59007 -0.58969 -0.36150 Alpha occ. eigenvalues -- -0.34446 -0.33516 Alpha virt. eigenvalues -- -0.18459 0.08119 0.17172 0.61186 0.70401 Alpha virt. eigenvalues -- 0.72600 0.75741 0.79421 0.85756 0.88931 Alpha virt. eigenvalues -- 0.93181 0.93288 1.00246 1.21633 1.26184 Alpha virt. eigenvalues -- 1.36794 1.40233 1.41987 1.76166 1.76387 Alpha virt. eigenvalues -- 1.79423 1.82076 2.03191 2.24149 2.39904 Alpha virt. eigenvalues -- 2.41307 2.54859 2.60589 2.81945 2.90084 Alpha virt. eigenvalues -- 3.21384 3.42141 3.65312 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O EIGENVALUES -- -19.45122 -19.27035 -19.27033 -1.36649 -1.09720 1 1 O 1S 0.00059 0.70213 0.70217 -0.08829 -0.14146 2 2S 0.00062 0.01848 0.01870 0.20674 0.32641 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00031 -0.00083 -0.00076 -0.10957 -0.09206 5 2PZ 0.00022 0.00047 0.00042 0.05580 0.07367 6 3S -0.00234 0.00737 0.00604 0.09697 0.27526 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00085 -0.00068 -0.00001 -0.01638 -0.03903 9 3PZ -0.00049 0.00041 0.00015 0.01229 0.02642 10 4XX 0.00028 -0.00540 -0.00521 -0.00144 -0.00473 11 4YY 0.00002 -0.00504 -0.00522 0.02022 0.00916 12 4ZZ 0.00029 -0.00529 -0.00510 0.00246 0.00226 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 0.00013 -0.00016 -0.00009 -0.01508 -0.01599 16 2 O 1S 0.99293 0.00000 -0.00065 -0.17656 0.00000 17 2S 0.02590 0.00000 0.00074 0.41681 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00040 0.00000 0.00000 0.31992 20 2PZ -0.00139 0.00000 -0.00025 -0.12999 0.00000 21 3S 0.01144 0.00000 -0.00209 0.29243 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00199 0.00000 0.00000 0.08104 24 3PZ -0.00059 0.00000 0.00028 -0.05128 0.00000 25 4XX -0.00777 0.00000 0.00034 -0.00905 0.00000 26 4YY -0.00749 0.00000 -0.00012 0.02146 0.00000 27 4ZZ -0.00758 0.00000 0.00029 0.00678 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00060 0.00000 0.00000 -0.03438 31 3 O 1S 0.00059 -0.70213 0.70217 -0.08829 0.14146 32 2S 0.00062 -0.01848 0.01870 0.20674 -0.32641 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00031 -0.00083 0.00076 0.10957 -0.09206 35 2PZ 0.00022 -0.00047 0.00042 0.05580 -0.07367 36 3S -0.00234 -0.00737 0.00604 0.09697 -0.27526 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00085 -0.00068 0.00001 0.01638 -0.03903 39 3PZ -0.00049 -0.00041 0.00015 0.01229 -0.02642 40 4XX 0.00028 0.00540 -0.00521 -0.00144 0.00473 41 4YY 0.00002 0.00504 -0.00522 0.02022 -0.00916 42 4ZZ 0.00029 0.00529 -0.00510 0.00246 -0.00226 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00013 -0.00016 0.00009 0.01508 -0.01599 6 7 8 9 10 (A1)--O (B1)--O (A1)--O (B2)--O (A2)--O EIGENVALUES -- -0.77942 -0.59938 -0.59007 -0.58969 -0.36150 1 1 O 1S 0.13117 0.00000 -0.04956 0.08647 0.00000 2 2S -0.30181 0.00000 0.10266 -0.18982 0.00000 3 2PX 0.00000 0.24707 0.00000 0.00000 0.48388 4 2PY -0.06897 0.00000 0.26464 -0.23577 0.00000 5 2PZ 0.08761 0.00000 0.08002 0.22592 0.00000 6 3S -0.39679 0.00000 0.20554 -0.32655 0.00000 7 3PX 0.00000 0.13240 0.00000 0.00000 0.33037 8 3PY -0.00434 0.00000 0.11938 -0.10497 0.00000 9 3PZ 0.02760 0.00000 0.05173 0.10250 0.00000 10 4XX -0.00050 0.00000 0.00127 -0.00438 0.00000 11 4YY 0.00591 0.00000 -0.02897 0.01517 0.00000 12 4ZZ 0.01063 0.00000 0.00798 0.01383 0.00000 13 4XY 0.00000 -0.02372 0.00000 0.00000 -0.01642 14 4XZ 0.00000 0.01331 0.00000 0.00000 0.01086 15 4YZ -0.00884 0.00000 0.00005 -0.01955 0.00000 16 2 O 1S -0.14014 0.00000 -0.02521 0.00000 0.00000 17 2S 0.34361 0.00000 0.04132 0.00000 0.00000 18 2PX 0.00000 0.55529 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41355 0.00000 20 2PZ 0.16477 0.00000 0.51286 0.00000 0.00000 21 3S 0.45901 0.00000 0.10310 0.00000 0.00000 22 3PX 0.00000 0.30308 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.18331 0.00000 24 3PZ 0.04847 0.00000 0.27299 0.00000 0.00000 25 4XX 0.00267 0.00000 0.00604 0.00000 0.00000 26 4YY -0.00898 0.00000 0.01737 0.00000 0.00000 27 4ZZ -0.01522 0.00000 -0.03766 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.04145 29 4XZ 0.00000 -0.02990 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01217 0.00000 31 3 O 1S 0.13117 0.00000 -0.04956 -0.08647 0.00000 32 2S -0.30181 0.00000 0.10266 0.18982 0.00000 33 2PX 0.00000 0.24707 0.00000 0.00000 -0.48388 34 2PY 0.06897 0.00000 -0.26464 -0.23577 0.00000 35 2PZ 0.08761 0.00000 0.08002 -0.22592 0.00000 36 3S -0.39679 0.00000 0.20554 0.32655 0.00000 37 3PX 0.00000 0.13240 0.00000 0.00000 -0.33037 38 3PY 0.00434 0.00000 -0.11938 -0.10497 0.00000 39 3PZ 0.02760 0.00000 0.05173 -0.10250 0.00000 40 4XX -0.00050 0.00000 0.00127 0.00438 0.00000 41 4YY 0.00591 0.00000 -0.02897 -0.01517 0.00000 42 4ZZ 0.01063 0.00000 0.00798 -0.01383 0.00000 43 4XY 0.00000 0.02372 0.00000 0.00000 -0.01642 44 4XZ 0.00000 0.01331 0.00000 0.00000 -0.01086 45 4YZ 0.00884 0.00000 -0.00005 -0.01955 0.00000 11 12 13 14 15 (B2)--O (A1)--O (B1)--V (A1)--V (B2)--V EIGENVALUES -- -0.34446 -0.33516 -0.18459 0.08119 0.17172 1 1 O 1S 0.00156 -0.00261 0.00000 0.05391 0.05920 2 2S -0.01683 0.03263 0.00000 -0.12625 -0.16847 3 2PX 0.00000 0.00000 -0.41973 0.00000 0.00000 4 2PY 0.35066 0.05240 0.00000 0.41324 0.26992 5 2PZ 0.35968 0.45279 0.00000 -0.13325 -0.27933 6 3S 0.00492 -0.03488 0.00000 -0.52628 -0.57506 7 3PX 0.00000 0.00000 -0.33366 0.00000 0.00000 8 3PY 0.23429 0.06177 0.00000 0.57204 0.45632 9 3PZ 0.23846 0.31075 0.00000 -0.18699 -0.41020 10 4XX -0.00284 0.00596 0.00000 0.00363 -0.01488 11 4YY -0.02130 0.00414 0.00000 0.01583 -0.01105 12 4ZZ 0.01016 0.01172 0.00000 -0.00524 0.00895 13 4XY 0.00000 0.00000 -0.00170 0.00000 0.00000 14 4XZ 0.00000 0.00000 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0.00000 -0.01452 -0.00698 37 3PX 0.00000 0.00000 0.02128 0.00000 0.00000 38 3PY -0.00066 0.00699 0.00000 0.01533 0.01410 39 3PZ 0.00066 -0.00568 0.00000 0.01335 -0.00612 40 4XX 0.00000 -0.00011 0.00000 -0.00035 0.00006 41 4YY -0.00024 0.00425 0.00000 0.00389 0.00729 42 4ZZ -0.00003 0.00090 0.00000 0.00192 -0.00003 43 4XY 0.00000 0.00000 0.00335 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00113 0.00000 0.00000 45 4YZ -0.00026 0.00344 0.00000 0.00587 0.00036 21 22 23 24 25 21 3S 0.76294 22 3PX 0.00000 0.18372 23 3PY 0.00000 0.00000 0.08129 24 3PZ 0.00000 0.00000 0.00000 0.21785 25 4XX 0.00021 0.00000 0.00000 0.00000 0.00040 26 4YY -0.01332 0.00000 0.00000 0.00000 -0.00016 27 4ZZ -0.00882 0.00000 0.00000 0.00000 -0.00016 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00215 0.00000 0.00047 0.00019 0.00000 32 2S -0.03522 0.00000 -0.00668 0.00129 -0.00019 33 2PX 0.00000 0.02167 0.00000 0.00000 0.00000 34 2PY 0.01561 0.00000 0.01024 0.02079 -0.00024 35 2PZ -0.01089 0.00000 0.01751 -0.00537 -0.00010 36 3S -0.11394 0.00000 -0.03688 -0.02244 -0.00024 37 3PX 0.00000 0.03714 0.00000 0.00000 0.00000 38 3PY 0.01115 0.00000 0.00211 0.01425 -0.00043 39 3PZ -0.03746 0.00000 0.01645 -0.02102 -0.00038 40 4XX -0.00094 0.00000 -0.00087 0.00027 0.00000 41 4YY 0.00314 0.00000 0.00193 0.00622 -0.00011 42 4ZZ 0.00173 0.00000 0.00250 -0.00012 0.00000 43 4XY 0.00000 0.00295 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00100 0.00000 0.00000 0.00000 45 4YZ 0.00154 0.00000 0.00084 -0.00032 -0.00004 26 27 28 29 30 26 4YY 0.00661 27 4ZZ -0.00053 0.00370 28 4XY 0.00000 0.00000 0.00344 29 4XZ 0.00000 0.00000 0.00000 0.00179 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00459 31 3 O 1S -0.00029 -0.00001 0.00000 0.00000 -0.00031 32 2S 0.00504 0.00042 0.00000 0.00000 0.00384 33 2PX 0.00000 0.00000 0.00510 0.00113 0.00000 34 2PY -0.00212 0.00321 0.00000 0.00000 0.00758 35 2PZ 0.00987 -0.00011 0.00000 0.00000 -0.00063 36 3S 0.00522 -0.00036 0.00000 0.00000 0.00140 37 3PX 0.00000 0.00000 0.00562 0.00098 0.00000 38 3PY -0.00301 0.00437 0.00000 0.00000 0.00169 39 3PZ 0.01073 -0.00119 0.00000 0.00000 0.00084 40 4XX 0.00008 -0.00002 0.00000 0.00000 -0.00003 41 4YY 0.00004 0.00072 0.00000 0.00000 0.00065 42 4ZZ 0.00044 -0.00008 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00033 0.00029 0.00000 44 4XZ 0.00000 0.00000 0.00019 0.00002 0.00000 45 4YZ 0.00040 -0.00001 0.00000 0.00000 0.00007 31 32 33 34 35 31 3 O 1S 2.08197 32 2S -0.04652 0.57797 33 2PX 0.00000 0.00000 0.59038 34 2PY 0.00000 0.00000 0.00000 0.55313 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.81610 36 3S -0.04298 0.47615 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.19316 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.14787 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.25961 40 4XX -0.00048 -0.00075 0.00000 0.00000 0.00000 41 4YY -0.00046 -0.00018 0.00000 0.00000 0.00000 42 4ZZ -0.00038 -0.00410 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.78567 37 3PX 0.00000 0.25334 38 3PY 0.00000 0.00000 0.17158 39 3PZ 0.00000 0.00000 0.00000 0.33645 40 4XX 0.00021 0.00000 0.00000 0.00000 0.00029 41 4YY -0.01271 0.00000 0.00000 0.00000 -0.00003 42 4ZZ -0.00932 0.00000 0.00000 0.00000 0.00002 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00424 42 4ZZ 0.00000 0.00135 43 4XY 0.00000 0.00000 0.00166 44 4XZ 0.00000 0.00000 0.00000 0.00059 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00208 Gross orbital populations: 1 1 1 O 1S 1.99322 2 2S 0.97687 3 2PX 0.81702 4 2PY 0.80846 5 2PZ 1.11055 6 3S 0.97733 7 3PX 0.48890 8 3PY 0.33531 9 3PZ 0.57391 10 4XX -0.00272 11 4YY 0.01673 12 4ZZ -0.00529 13 4XY 0.00838 14 4XZ 0.00292 15 4YZ 0.01400 16 2 O 1S 1.99295 17 2S 0.99245 18 2PX 0.85499 19 2PY 0.81267 20 2PZ 1.06929 21 3S 0.84754 22 3PX 0.47805 23 3PY 0.19777 24 3PZ 0.41111 25 4XX -0.00628 26 4YY 0.04682 27 4ZZ 0.00408 28 4XY 0.02590 29 4XZ 0.00662 30 4YZ 0.03482 31 3 O 1S 1.99322 32 2S 0.97687 33 2PX 0.81702 34 2PY 0.80846 35 2PZ 1.11055 36 3S 0.97733 37 3PX 0.48890 38 3PY 0.33531 39 3PZ 0.57391 40 4XX -0.00272 41 4YY 0.01673 42 4ZZ -0.00529 43 4XY 0.00838 44 4XZ 0.00292 45 4YZ 0.01400 Condensed to atoms (all electrons): 1 2 3 1 O 8.095048 0.098974 -0.078421 2 O 0.098974 7.570850 0.098974 3 O -0.078421 0.098974 8.095048 Mulliken atomic charges: 1 1 O -0.115601 2 O 0.231202 3 O -0.115601 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.115601 2 O 0.231202 3 O -0.115601 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.282248 2 O 0.564495 3 O -0.282248 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.282248 2 O 0.564495 3 O -0.282248 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 109.8251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6146 Tot= 0.6146 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.2860 YY= -16.8153 ZZ= -15.5593 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2676 YY= -1.2617 ZZ= -0.0058 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8162 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1924 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4309 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.2501 YYYY= -83.0612 ZZZZ= -19.2224 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.9337 XXZZ= -4.6058 YYZZ= -16.6668 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.921196720728D+01 E-N=-6.699042534650D+02 KE= 2.235900702813D+02 Symmetry A1 KE= 1.390292354900D+02 Symmetry A2 KE= 5.037171252320D+00 Symmetry B1 KE= 4.530267828505D+00 Symmetry B2 KE= 7.499339571047D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.45122 29.03661 2 (B2)--O -19.27035 29.03646 3 (A1)--O -19.27033 29.03838 4 (A1)--O -1.36649 2.78709 5 (B2)--O -1.09720 2.92246 6 (A1)--O -0.77942 3.39948 7 (B1)--O -0.59938 2.26513 8 (A1)--O -0.59007 2.47790 9 (B2)--O -0.58969 2.85367 10 (A2)--O -0.36150 2.51859 11 (B2)--O -0.34446 2.68411 12 (A1)--O -0.33516 2.77514 13 (B1)--V -0.18459 3.05848 14 (A1)--V 0.08119 4.11446 15 (B2)--V 0.17172 4.05525 16 (A1)--V 0.61186 1.99715 17 (B2)--V 0.70401 2.54357 18 (A1)--V 0.72600 2.68988 19 (B1)--V 0.75741 3.44767 20 (A1)--V 0.79421 3.26242 21 (B2)--V 0.85756 3.02167 22 (A2)--V 0.88931 3.41358 23 (A1)--V 0.93181 2.79171 24 (B1)--V 0.93288 3.13204 25 (B2)--V 1.00246 2.85671 26 (B2)--V 1.21633 2.48542 27 (A1)--V 1.26184 2.40344 28 (A2)--V 1.36794 2.63580 29 (A1)--V 1.40233 2.74784 30 (B1)--V 1.41987 2.63863 31 (A2)--V 1.76166 2.85576 32 (B2)--V 1.76387 2.88777 33 (B1)--V 1.79423 2.92439 34 (A1)--V 1.82076 2.98233 35 (B2)--V 2.03191 3.47582 36 (A1)--V 2.24149 4.11578 37 (B1)--V 2.39904 3.62478 38 (B2)--V 2.41307 4.61137 39 (A2)--V 2.54859 3.83049 40 (A1)--V 2.60589 4.12372 41 (B2)--V 2.81945 4.88360 42 (A1)--V 2.90084 4.64259 43 (A1)--V 3.21384 9.23917 44 (B2)--V 3.42141 9.52929 45 (A1)--V 3.65312 10.19573 Total kinetic energy from orbitals= 2.235900702813D+02 Exact polarizability: 6.239 0.000 25.050 0.000 0.000 8.082 Approx polarizability: 8.769 0.000 83.621 0.000 0.000 12.800 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000042145 0.000000000 -0.000168221 2 8 -0.000199057 0.000000000 0.000094375 3 8 0.000156912 0.000000000 0.000073846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199057 RMS 0.000109889 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000042( 1) 0.000000( 4) -0.000168( 7) 2 O -0.000199( 2) 0.000000( 5) 0.000094( 8) 3 O 0.000157( 3) 0.000000( 6) 0.000074( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000199057 RMS 0.000109889 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. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.2119672073 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 45 NBsUse= 45 1.00D-06 NBFU= 45 The nuclear repulsion energy is now 69.2119672073 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= 1061839. SCF Done: E(RB+HF-LYP) = -225.406464714 A.U. after 8 cycles Convg = 0.7552D-08 -V/T = 2.0081 S**2 = 0.0000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 45 NOA= 12 NOB= 12 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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= 966392. 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 13.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.45122 -19.27035 -19.27033 -1.36649 -1.09720 Alpha occ. eigenvalues -- -0.77942 -0.59939 -0.59006 -0.58969 -0.36150 Alpha occ. eigenvalues -- -0.34446 -0.33516 Alpha virt. eigenvalues -- -0.18459 0.08119 0.17172 0.61184 0.70400 Alpha virt. eigenvalues -- 0.72599 0.75743 0.79422 0.85756 0.88931 Alpha virt. eigenvalues -- 0.93180 0.93288 1.00246 1.21633 1.26184 Alpha virt. eigenvalues -- 1.36794 1.40233 1.41987 1.76166 1.76387 Alpha virt. eigenvalues -- 1.79423 1.82076 2.03191 2.24148 2.39904 Alpha virt. eigenvalues -- 2.41307 2.54859 2.60589 2.81945 2.90084 Alpha virt. eigenvalues -- 3.21384 3.42141 3.65312 Condensed to atoms (all electrons): 1 2 3 1 O 8.095051 0.098971 -0.078422 2 O 0.098971 7.570856 0.098971 3 O -0.078422 0.098971 8.095051 Mulliken atomic charges: 1 1 O -0.115601 2 O 0.231202 3 O -0.115601 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.115601 2 O 0.231202 3 O -0.115601 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.282265 2 O 0.564529 3 O -0.282265 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.282265 2 O 0.564529 3 O -0.282265 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 109.8251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0300 Y= 0.0000 Z= 0.6146 Tot= 0.6153 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.2860 YY= -16.8153 ZZ= -15.5593 XY= 0.0000 XZ= 0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2675 YY= -1.2617 ZZ= -0.0058 XY= 0.0000 XZ= 0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0215 YYY= 0.0000 ZZZ= 0.8162 XYY= -0.0338 XXY= 0.0000 XXZ= 0.1924 XZZ= -0.0103 YZZ= 0.0000 YYZ= -0.4309 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.2501 YYYY= -83.0612 ZZZZ= -19.2224 XXXY= 0.0000 XXXZ= 0.0003 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0004 ZZZY= 0.0000 XXYY= -14.9337 XXZZ= -4.6058 YYZZ= -16.6668 XXYZ= 0.0000 YYXZ= 0.0058 ZZXY= 0.0000 N-N= 6.921196720728D+01 E-N=-6.699042343620D+02 KE= 2.235900577177D+02 Exact polarizability: 6.239 0.000 25.052 0.000 0.000 8.082 Approx polarizability: 8.769 0.000 83.621 0.000 0.000 12.800 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000185474 0.000134381 -0.000110379 2 8 -0.000370949 0.000000000 0.000220757 3 8 0.000185474 -0.000134381 -0.000110379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370949 RMS 0.000187267 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Skip step-back as it is equivalent to step-up. 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. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.2119672073 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 45 NBsUse= 45 1.00D-06 NBFU= 45 The nuclear repulsion energy is now 69.2119672073 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= 1061839. SCF Done: E(RB+HF-LYP) = -225.406498305 A.U. after 10 cycles Convg = 0.7359D-09 -V/T = 2.0081 S**2 = 0.0000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 45 NOA= 12 NOB= 12 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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= 966392. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 13.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.45122 -19.27087 -19.26983 -1.36649 -1.09720 Alpha occ. eigenvalues -- -0.77942 -0.59938 -0.59031 -0.58946 -0.36151 Alpha occ. eigenvalues -- -0.34449 -0.33514 Alpha virt. eigenvalues -- -0.18459 0.08119 0.17172 0.61185 0.70386 Alpha virt. eigenvalues -- 0.72610 0.75740 0.79424 0.85756 0.88928 Alpha virt. eigenvalues -- 0.93180 0.93291 1.00248 1.21632 1.26185 Alpha virt. eigenvalues -- 1.36794 1.40233 1.41987 1.76165 1.76386 Alpha virt. eigenvalues -- 1.79424 1.82076 2.03191 2.24148 2.39904 Alpha virt. eigenvalues -- 2.41307 2.54859 2.60588 2.81945 2.90084 Alpha virt. eigenvalues -- 3.21384 3.42141 3.65312 Condensed to atoms (all electrons): 1 2 3 1 O 8.105897 0.097921 -0.078420 2 O 0.097921 7.570891 0.099990 3 O -0.078420 0.099990 8.084231 Mulliken atomic charges: 1 1 O -0.125398 2 O 0.231199 3 O -0.105801 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.125398 2 O 0.231199 3 O -0.105801 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.295016 2 O 0.564518 3 O -0.269502 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.295016 2 O 0.564518 3 O -0.269502 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 109.8252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1203 Z= 0.6146 Tot= 0.6263 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.2860 YY= -16.8154 ZZ= -15.5594 XY= 0.0000 XZ= 0.0000 YZ= 0.0278 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2676 YY= -1.2618 ZZ= -0.0058 XY= 0.0000 XZ= 0.0000 YZ= 0.0278 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.2953 ZZZ= 0.8162 XYY= 0.0000 XXY= -0.0484 XXZ= 0.1924 XZZ= 0.0000 YZZ= -0.0435 YYZ= -0.4308 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.2501 YYYY= -83.0620 ZZZZ= -19.2224 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0653 ZZZX= 0.0000 ZZZY= 0.0241 XXYY= -14.9338 XXZZ= -4.6058 YYZZ= -16.6669 XXYZ= 0.0117 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.921196720728D+01 E-N=-6.699042242504D+02 KE= 2.235900471883D+02 Exact polarizability: 6.239 0.000 25.051 0.000 0.003 8.082 Approx polarizability: 8.770 0.000 83.613 0.000 0.113 12.800 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.001374433 -0.000737325 2 8 0.000000000 -0.002443115 0.000227411 3 8 0.000000000 0.001068682 0.000509915 ------------------------------------------------------------------- Cartesian Forces: Max 0.002443115 RMS 0.001046440 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Skip step-back as it is equivalent to step-up. 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. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.2119672073 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 45 NBsUse= 45 1.00D-06 NBFU= 45 The nuclear repulsion energy is now 69.2119672117 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= 1061839. SCF Done: E(RB+HF-LYP) = -225.406011055 A.U. after 8 cycles Convg = 0.2123D-08 -V/T = 2.0081 S**2 = 0.0000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 45 NOA= 12 NOB= 12 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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= 966392. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 13.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.45106 -19.27008 -19.27006 -1.36636 -1.09706 Alpha occ. eigenvalues -- -0.77922 -0.59946 -0.59036 -0.58910 -0.36105 Alpha occ. eigenvalues -- -0.34414 -0.33479 Alpha virt. eigenvalues -- -0.18437 0.08161 0.17184 0.61117 0.70409 Alpha virt. eigenvalues -- 0.72680 0.75725 0.79467 0.85804 0.88988 Alpha virt. eigenvalues -- 0.93162 0.93283 1.00250 1.21655 1.26145 Alpha virt. eigenvalues -- 1.36805 1.40232 1.41980 1.76220 1.76432 Alpha virt. eigenvalues -- 1.79457 1.82110 2.03231 2.24159 2.39919 Alpha virt. eigenvalues -- 2.41304 2.54859 2.60598 2.81945 2.90099 Alpha virt. eigenvalues -- 3.21412 3.42190 3.65286 Condensed to atoms (all electrons): 1 2 3 1 O 8.093783 0.097741 -0.078663 2 O 0.097741 7.578796 0.097741 3 O -0.078663 0.097741 8.093783 Mulliken atomic charges: 1 1 O -0.112861 2 O 0.225722 3 O -0.112861 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.112861 2 O 0.225722 3 O -0.112861 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.279283 2 O 0.558565 3 O -0.279283 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.279283 2 O 0.558565 3 O -0.279283 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 109.8101 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5758 Tot= 0.5758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.2858 YY= -16.7935 ZZ= -15.5611 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2610 YY= -1.2467 ZZ= -0.0142 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.7722 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1808 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4699 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.2498 YYYY= -82.9939 ZZZZ= -19.2291 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.9259 XXZZ= -4.6066 YYZZ= -16.6500 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.921196721171D+01 E-N=-6.699097747488D+02 KE= 2.235915548376D+02 Exact polarizability: 6.239 0.000 25.055 0.000 0.000 8.083 Approx polarizability: 8.769 0.000 83.804 0.000 0.000 12.793 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000499478 0.000078568 2 8 0.000000000 0.000000000 -0.000157136 3 8 0.000000000 -0.000499479 0.000078568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499479 RMS 0.000244039 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. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.2119672073 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 45 NBsUse= 45 1.00D-06 NBFU= 45 The nuclear repulsion energy is now 69.2119672029 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= 1061839. SCF Done: E(RB+HF-LYP) = -225.406924955 A.U. after 8 cycles Convg = 0.2125D-08 -V/T = 2.0081 S**2 = 0.0000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 45 NOA= 12 NOB= 12 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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= 966392. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.78D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 13.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.45138 -19.27062 -19.27060 -1.36662 -1.09733 Alpha occ. eigenvalues -- -0.77962 -0.59931 -0.59029 -0.58977 -0.36196 Alpha occ. eigenvalues -- -0.34478 -0.33552 Alpha virt. eigenvalues -- -0.18482 0.08078 0.17160 0.61249 0.70390 Alpha virt. eigenvalues -- 0.72521 0.75756 0.79378 0.85710 0.88875 Alpha virt. eigenvalues -- 0.93201 0.93293 1.00241 1.21612 1.26223 Alpha virt. eigenvalues -- 1.36783 1.40233 1.41994 1.76112 1.76342 Alpha virt. eigenvalues -- 1.79389 1.82041 2.03151 2.24138 2.39890 Alpha virt. eigenvalues -- 2.41310 2.54858 2.60579 2.81944 2.90069 Alpha virt. eigenvalues -- 3.21356 3.42092 3.65339 Condensed to atoms (all electrons): 1 2 3 1 O 8.096334 0.100184 -0.078178 2 O 0.100184 7.562953 0.100184 3 O -0.078178 0.100184 8.096334 Mulliken atomic charges: 1 1 O -0.118340 2 O 0.236680 3 O -0.118340 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.118340 2 O 0.236680 3 O -0.118340 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.285247 2 O 0.570494 3 O -0.285247 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.285247 2 O 0.570494 3 O -0.285247 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 109.8401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6534 Tot= 0.6534 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.2861 YY= -16.8370 ZZ= -15.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2741 YY= -1.2767 ZZ= 0.0026 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8601 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2040 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3920 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.2503 YYYY= -83.1286 ZZZZ= -19.2158 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.9414 XXZZ= -4.6051 YYZZ= -16.6837 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.921196720285D+01 E-N=-6.698986829153D+02 KE= 2.235885652603D+02 Exact polarizability: 6.239 0.000 25.049 0.000 0.000 8.082 Approx polarizability: 8.770 0.000 83.438 0.000 0.000 12.806 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 -0.000229356 -0.000307697 2 8 0.000000000 0.000000000 0.000615394 3 8 0.000000000 0.000229355 -0.000307697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615394 RMS 0.000273510 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.5714926664D-07 Isotropic polarizability= 13.12 Bohr**3. 1 2 3 1 0.623889D+01 2 0.000000D+00 0.250518D+02 3 0.000000D+00 0.000000D+00 0.808236D+01 Max difference between analytic and numerical dipole moments: I= 3 Difference= 1.5096606176D-07 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 3 D= 8.6372008408D-05 Max difference in off-diagonal hyperpolarizabilities= 1.3726392693D-04 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 0.000000D+00 K= 2 block: 1 2 1 0.000000D+00 2 0.000000D+00 0.000000D+00 K= 3 block: 1 2 3 1 0.661931D-01 2 0.000000D+00 0.157788D+01 3 0.000000D+00 0.000000D+00 0.235720D+00 Full mass-weighted force constant matrix: Low frequencies --- -26.2626 -21.2201 -14.7058 -0.0020 -0.0017 -0.0011 Low frequencies --- 735.1517 1241.1331 1266.5853 Diagonal vibrational polarizability: 0.0000000 2.8946624 0.4100730 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 3.2748548 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 A1 B2 A1 Frequencies -- 735.1517 1241.1331 1266.5853 Red. masses -- 15.9949 15.9949 15.9949 Frc consts -- 5.0931 14.5167 15.1182 IR Inten -- 8.1760 165.6920 0.1763 Raman Activ -- 5.5395 3.5232 12.0555 Depolar (P) -- 0.4997 0.7500 0.1534 Depolar (U) -- 0.6664 0.8571 0.2660 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.58 0.23 0.00 -0.39 0.23 0.00 -0.40 0.34 2 8 0.00 0.00 -0.46 0.00 0.77 0.00 0.00 0.00 -0.68 3 8 0.00 -0.58 0.23 0.00 -0.39 -0.23 0.00 0.40 0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 47.98474 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 16.17642 134.04405 150.22046 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 5.35433 0.64616 0.57658 Rotational constants (GHZ): 111.56619 13.46379 12.01395 Zero-point vibrational energy 19396.7 (Joules/Mol) 4.63592 (Kcal/Mol) Vibrational temperatures: 1057.72 1785.71 1822.33 (Kelvin) Zero-point correction= 0.007388 (Hartree/Particle) Thermal correction to Energy= 0.010347 Thermal correction to Enthalpy= 0.011291 Thermal correction to Gibbs Free Energy= -0.015744 Sum of electronic and zero-point Energies= -225.399066 Sum of electronic and thermal Energies= -225.396107 Sum of electronic and thermal Enthalpies= -225.395163 Sum of electronic and thermal Free Energies= -225.422198 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.493 7.070 56.901 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.529 Rotational 0.889 2.981 19.038 Vibrational 4.715 1.108 0.333 Q Log10(Q) Ln(Q) Total Bot 0.174563D+08 7.241951 16.675209 Total V=0 0.436613D+11 10.640097 24.499729 Vib (Bot) 0.413614D-03 -3.383404 -7.790577 Vib (V=0) 0.103453D+01 0.014741 0.033943 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.130650D+08 7.116110 16.385449 Rotational 0.323032D+04 3.509246 8.080337 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000042145 0.000000000 -0.000168221 2 8 -0.000199057 0.000000000 0.000094375 3 8 0.000156912 0.000000000 0.000073846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199057 RMS 0.000109889 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000042( 1) 0.000000( 4) -0.000168( 7) 2 O -0.000199( 2) 0.000000( 5) 0.000094( 8) 3 O 0.000157( 3) 0.000000( 6) 0.000074( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000199057 RMS 0.000109889 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.08798 Y1 0.00000 -0.00014 Z1 -0.02013 0.00000 0.49405 X2 -0.12823 0.00000 0.10217 0.51959 Y2 0.00000 0.00014 0.00000 0.00000 -0.00028 Z2 0.09637 0.00000 -0.40491 0.01658 0.00000 X3 0.04026 0.00000 -0.08204 -0.39136 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00014 Z3 -0.07623 0.00000 -0.08914 -0.11875 0.00000 Z2 X3 Y3 Z3 Z2 0.54669 X3 -0.11294 0.35110 Y3 0.00000 0.00000 -0.00014 Z3 -0.14179 0.19498 0.00000 0.23093 Eigenvalues --- 0.32714 0.93242 0.97105 Angle between quadratic step and forces= 1.71 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50596 0.00004 0.00000 0.00004 0.00004 -0.50592 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -2.02553 -0.00017 0.00000 -0.00018 -0.00018 -2.02571 X2 -0.74195 -0.00020 0.00000 -0.00020 -0.00020 -0.74215 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.35177 0.00009 0.00000 0.00010 0.00010 0.35186 X3 1.24791 0.00016 0.00000 0.00016 0.00016 1.24808 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 1.67376 0.00007 0.00000 0.00008 0.00008 1.67384 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.000201 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-5.598507D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|O3|PCUSER|19-Dec-2010|0||# B3LYP/6-3 1G* POP=FULL GFPRINT FREQ=RAMAN||Ozone||0,1|O,-0.2677440842,0.,-1.0718 637556|O,-0.3926235846,0.,0.1861474271|O,0.6603675287,0.,0.8857163949| |Version=x86-Win32-G03RevB.04|State=1-A1|HF=-225.4064536|RMSD=2.754e-0 09|RMSF=1.099e-004|Dipole=-0.2184947,0.,0.1035909|DipoleDeriv=-0.14898 6,0.,0.0941536,0.,-0.0981405,0.,-0.4286424,0.,-0.5996165,0.4041644,0., 0.4213062,0.,0.1962809,0.,0.4213062,0.,1.0930405,-0.2551784,0.,-0.5154 598,0.,-0.0981405,0.,0.0073362,0.,-0.493424|Polar=11.1967234,0.,6.2388 91,6.5688494,0.0000001,21.9374228|PolarDeriv=-1.9327461,0.,0.0116725,- 4.3039232,0.,1.1567327,0.,-1.2923542,0.,0.,-4.472855,0.,-0.5031133,0., -0.2747475,-1.1727776,0.,-11.5506785,-5.3119725,0.,-0.2317695,-0.48448 24,0.,-2.7528594,0.,-1.3525324,0.,0.,0.6412514,0.,-0.0760916,0.,0.1098 846,-1.8914784,0.,3.8997226,7.2447186,0.,0.2200969,4.7884056,0.,1.5961 267,0.,2.6448866,0.,0.,3.8316036,0.,0.5792049,0.,0.1648629,3.064256,0. ,7.6509559|HyperPolar=-0.9589035,0.,-0.0598113,0.,-0.8973098,0.,0.0283 572,-0.6798485,0.,1.6742612|PG=C02V [C2(O1),SGV(O2)]|NImag=0||0.087976 49,0.,-0.00013504,-0.02013243,0.,0.49404818,-0.12823231,0.,0.10217060, 0.51958747,0.,0.00013917,0.,0.,-0.00027833,0.09636692,0.,-0.40490850,0 .01657804,0.,0.54669415,0.04025582,0.,-0.08203817,-0.39135516,0.,-0.11 294496,0.35109934,0.,-0.00000413,0.,0.,0.00013916,0.,0.,-0.00013504,-0 .07623449,0.,-0.08913968,-0.11874864,0.,-0.14178565,0.19498313,0.,0.23 092533||-0.00004215,0.,0.00016822,0.00019906,0.,-0.00009438,-0.0001569 1,0.,-0.00007385|||@ THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 19:59:41 2010.