Entering Gaussian System, Link 0=g03 Input=i0006.gjf Output=i0006.log Initial command: l1.exe .\gxx.inp i0006.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1852. 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; -------- Fluorine -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F 0. 0. -0.70176 F 0. 0. 0.70176 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 9 0 0.000000 0.000000 -0.701759 2 9 0 0.000000 0.000000 0.701759 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.701759 2 9 0 0.000000 0.000000 -0.701759 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0081251 27.0081251 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom F1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 1.326131835089 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 Atom F1 Shell 2 SP 3 bf 2 - 5 0.000000000000 0.000000000000 1.326131835089 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 Atom F1 Shell 3 SP 1 bf 6 - 9 0.000000000000 0.000000000000 1.326131835089 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F1 Shell 4 D 1 bf 10 - 15 0.000000000000 0.000000000000 1.326131835089 0.8000000000D+00 0.1000000000D+01 Atom F2 Shell 5 S 6 bf 16 - 16 0.000000000000 0.000000000000 -1.326131835089 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 Atom F2 Shell 6 SP 3 bf 17 - 20 0.000000000000 0.000000000000 -1.326131835089 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 Atom F2 Shell 7 SP 1 bf 21 - 24 0.000000000000 0.000000000000 -1.326131835089 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F2 Shell 8 D 1 bf 25 - 30 0.000000000000 0.000000000000 -1.326131835089 0.8000000000D+00 0.1000000000D+01 There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 30.5399500475 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 NBFU= 8 1 3 3 1 8 3 3 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.58D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state of the initial guess is 1-SGG. 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= 589229. 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) = -199.498294028 A.U. after 10 cycles Convg = 0.1308D-08 -V/T = 2.0066 S**2 = 0.0000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 30 NOA= 9 NOB= 9 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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= 538757. There are 6 degrees of freedom in the 1st order CPHF. 6 vectors were produced by pass 0. AX will form 6 AO Fock derivatives at one time. 6 vectors were produced by pass 1. 6 vectors were produced by pass 2. 6 vectors were produced by pass 3. 6 vectors were produced by pass 4. 4 vectors were produced by pass 5. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 4.77D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 5.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.79733 -24.79726 -1.33624 -1.09065 -0.58739 Alpha occ. eigenvalues -- -0.52318 -0.52318 -0.39202 -0.39202 Alpha virt. eigenvalues -- -0.12727 0.83920 0.96493 1.06230 1.06230 Alpha virt. eigenvalues -- 1.23821 1.24080 1.24080 1.54024 1.54024 Alpha virt. eigenvalues -- 1.60413 1.69321 1.69338 1.93362 1.93382 Alpha virt. eigenvalues -- 2.04155 2.44355 2.44355 3.30185 3.45607 Alpha virt. eigenvalues -- 3.93665 Molecular Orbital Coefficients 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O EIGENVALUES -- -24.79733 -24.79726 -1.33624 -1.09065 -0.58739 1 1 F 1S 0.70227 0.70229 -0.15829 -0.17461 -0.04632 2 2S 0.01427 0.01436 0.36462 0.39975 0.08160 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00065 -0.00037 -0.09286 0.04980 0.45987 6 3S 0.00891 0.00879 0.29296 0.41107 0.20507 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00014 0.00126 -0.03919 0.01495 0.26960 10 4XX -0.00527 -0.00511 0.00544 0.00596 -0.00433 11 4YY -0.00527 -0.00511 0.00544 0.00596 -0.00433 12 4ZZ -0.00506 -0.00629 0.03394 0.00824 -0.03724 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 F 1S 0.70227 -0.70229 -0.15829 0.17461 -0.04632 17 2S 0.01427 -0.01436 0.36462 -0.39975 0.08160 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00065 -0.00037 0.09286 0.04980 -0.45987 21 3S 0.00891 -0.00879 0.29296 -0.41107 0.20507 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00014 0.00126 0.03919 0.01495 -0.26960 25 4XX -0.00527 0.00511 0.00544 -0.00596 -0.00433 26 4YY -0.00527 0.00511 0.00544 -0.00596 -0.00433 27 4ZZ -0.00506 0.00629 0.03394 -0.00824 -0.03724 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 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V EIGENVALUES -- -0.52318 -0.52318 -0.39202 -0.39202 -0.12727 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.04426 2 2S 0.00000 0.00000 0.00000 0.00000 -0.14636 3 2PX 0.46437 0.00000 0.51432 0.00000 0.00000 4 2PY 0.00000 0.46437 0.00000 0.51432 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54783 6 3S 0.00000 0.00000 0.00000 0.00000 -0.16190 7 3PX 0.30499 0.00000 0.34183 0.00000 0.00000 8 3PY 0.00000 0.30499 0.00000 0.34183 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.44862 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01964 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01964 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00193 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01820 0.00000 0.00228 0.00000 0.00000 15 4YZ 0.00000 -0.01820 0.00000 0.00228 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.04426 17 2S 0.00000 0.00000 0.00000 0.00000 0.14636 18 2PX 0.46437 0.00000 -0.51432 0.00000 0.00000 19 2PY 0.00000 0.46437 0.00000 -0.51432 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54783 21 3S 0.00000 0.00000 0.00000 0.00000 0.16190 22 3PX 0.30499 0.00000 -0.34183 0.00000 0.00000 23 3PY 0.00000 0.30499 0.00000 -0.34183 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.44862 25 4XX 0.00000 0.00000 0.00000 0.00000 0.01964 26 4YY 0.00000 0.00000 0.00000 0.00000 0.01964 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00193 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01820 0.00000 0.00228 0.00000 0.00000 30 4YZ 0.00000 0.01820 0.00000 0.00228 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V EIGENVALUES -- 0.83920 0.96493 1.06230 1.06230 1.23821 1 1 F 1S -0.06026 -0.03391 0.00000 0.00000 0.00857 2 2S -1.27698 -0.83975 0.00000 0.00000 0.04887 3 2PX 0.00000 0.00000 0.66516 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.66516 0.00000 5 2PZ -0.07754 -0.47209 0.00000 0.00000 -0.58067 6 3S 2.33564 1.44837 0.00000 0.00000 0.00379 7 3PX 0.00000 0.00000 -0.63875 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.63875 0.00000 9 3PZ 0.11329 0.75893 0.00000 0.00000 0.64857 10 4XX -0.54976 -0.35054 0.00000 0.00000 -0.10406 11 4YY -0.54976 -0.35054 0.00000 0.00000 -0.10406 12 4ZZ -0.66404 -0.53022 0.00000 0.00000 0.31898 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.04790 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.04790 0.00000 16 2 F 1S -0.06026 0.03391 0.00000 0.00000 0.00857 17 2S -1.27698 0.83975 0.00000 0.00000 0.04887 18 2PX 0.00000 0.00000 0.66516 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.66516 0.00000 20 2PZ 0.07754 -0.47209 0.00000 0.00000 0.58067 21 3S 2.33564 -1.44837 0.00000 0.00000 0.00379 22 3PX 0.00000 0.00000 -0.63875 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.63875 0.00000 24 3PZ -0.11329 0.75893 0.00000 0.00000 -0.64857 25 4XX -0.54976 0.35054 0.00000 0.00000 -0.10406 26 4YY -0.54976 0.35054 0.00000 0.00000 -0.10406 27 4ZZ -0.66404 0.53022 0.00000 0.00000 0.31898 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.04790 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.04790 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (PIU)--V (PIU)--V (SGU)--V EIGENVALUES -- 1.24080 1.24080 1.54024 1.54024 1.60413 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.07357 2 2S 0.00000 0.00000 0.00000 0.00000 -1.13918 3 2PX -0.63334 0.00000 -0.06252 0.00000 0.00000 4 2PY 0.00000 -0.63334 0.00000 -0.06252 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.36920 6 3S 0.00000 0.00000 0.00000 0.00000 2.72316 7 3PX 0.86929 0.00000 0.17327 0.00000 0.00000 8 3PY 0.00000 0.86929 0.00000 0.17327 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17755 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.29444 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.29444 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.67271 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.10301 0.00000 0.63255 0.00000 0.00000 15 4YZ 0.00000 0.10301 0.00000 0.63255 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.07357 17 2S 0.00000 0.00000 0.00000 0.00000 1.13918 18 2PX 0.63334 0.00000 -0.06252 0.00000 0.00000 19 2PY 0.00000 0.63334 0.00000 -0.06252 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.36920 21 3S 0.00000 0.00000 0.00000 0.00000 -2.72316 22 3PX -0.86929 0.00000 0.17327 0.00000 0.00000 23 3PY 0.00000 -0.86929 0.00000 0.17327 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17755 25 4XX 0.00000 0.00000 0.00000 0.00000 0.29444 26 4YY 0.00000 0.00000 0.00000 0.00000 0.29444 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.67271 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.10301 0.00000 -0.63255 0.00000 0.00000 30 4YZ 0.00000 0.10301 0.00000 -0.63255 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V EIGENVALUES -- 1.69321 1.69338 1.93362 1.93382 2.04155 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.03409 2 2S 0.00000 0.00000 0.00000 0.00000 -0.36159 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.42053 6 3S 0.00000 0.00000 0.00000 0.00000 0.19772 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.27965 10 4XX 0.00000 0.59480 0.00000 0.63161 -0.31214 11 4YY 0.00000 -0.59480 0.00000 -0.63161 -0.31214 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.53809 13 4XY 0.68681 0.00000 0.72932 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 F 1S 0.00000 0.00000 0.00000 0.00000 0.03409 17 2S 0.00000 0.00000 0.00000 0.00000 -0.36159 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.42053 21 3S 0.00000 0.00000 0.00000 0.00000 0.19772 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.27965 25 4XX 0.00000 0.59480 0.00000 -0.63161 -0.31214 26 4YY 0.00000 -0.59480 0.00000 0.63161 -0.31214 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.53809 28 4XY 0.68681 0.00000 -0.72932 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 26 27 28 29 30 (PIG)--V (PIG)--V (SGG)--V (SGU)--V (SGU)--V EIGENVALUES -- 2.44355 2.44355 3.30185 3.45607 3.93665 1 1 F 1S 0.00000 0.00000 -0.35028 0.11368 -0.44531 2 2S 0.00000 0.00000 -0.42829 -0.60777 -1.62625 3 2PX 0.15231 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.15231 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.06231 0.04177 0.20960 6 3S 0.00000 0.00000 2.99156 0.63486 6.56024 7 3PX -0.41156 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.41156 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.07635 -1.54170 -1.90880 10 4XX 0.00000 0.00000 -1.42352 0.03519 -2.08611 11 4YY 0.00000 0.00000 -1.42352 0.03519 -2.08611 12 4ZZ 0.00000 0.00000 -1.12663 1.64454 -0.82668 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.86816 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86816 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 -0.35028 -0.11368 0.44531 17 2S 0.00000 0.00000 -0.42829 0.60777 1.62625 18 2PX -0.15231 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.15231 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.06231 0.04177 0.20960 21 3S 0.00000 0.00000 2.99156 -0.63486 -6.56024 22 3PX 0.41156 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.41156 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.07635 -1.54170 -1.90880 25 4XX 0.00000 0.00000 -1.42352 -0.03519 2.08611 26 4YY 0.00000 0.00000 -1.42352 -0.03519 2.08611 27 4ZZ 0.00000 0.00000 -1.12663 -1.64454 0.82668 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.86816 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.86816 0.00000 0.00000 0.00000 DENSITY MATRIX. 1 2 3 4 5 1 1 F 1S 2.08819 2 2S -0.22237 0.59963 3 2PX 0.00000 0.00000 0.96033 4 2PY 0.00000 0.00000 0.00000 0.96033 5 2PZ -0.03202 0.04712 0.00000 0.00000 0.44516 6 3S -0.23042 0.57626 0.00000 0.00000 0.17512 7 3PX 0.00000 0.00000 0.63488 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0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01925 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01925 0.00000 6 7 8 9 10 6 3S 0.59402 7 3PX 0.00000 0.41973 8 3PY 0.00000 0.00000 0.41973 9 3PZ 0.09992 0.00000 0.00000 0.14889 10 4XX 0.00612 0.00000 0.00000 -0.00260 0.00028 11 4YY 0.00612 0.00000 0.00000 -0.00260 0.00028 12 4ZZ 0.01119 0.00000 0.00000 -0.02251 0.00091 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00954 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00954 0.00000 0.00000 16 2 F 1S 0.03198 0.00000 0.00000 -0.00892 0.00053 17 2S -0.08154 0.00000 0.00000 0.00343 -0.00150 18 2PX 0.00000 -0.06836 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.06836 0.00000 0.00000 20 2PZ -0.09325 0.00000 0.00000 -0.25375 0.00558 21 3S -0.08221 0.00000 0.00000 0.07530 -0.00349 22 3PX 0.00000 -0.04765 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.04765 0.00000 0.00000 24 3PZ -0.07530 0.00000 0.00000 -0.14799 0.00293 25 4XX -0.00349 0.00000 0.00000 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28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00065 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00065 16 17 18 19 20 16 2 F 1S 2.08819 17 2S -0.22237 0.59963 18 2PX 0.00000 0.00000 0.96033 19 2PY 0.00000 0.00000 0.00000 0.96033 20 2PZ 0.03202 -0.04712 0.00000 0.00000 0.44516 21 3S -0.23042 0.57626 0.00000 0.00000 -0.17512 22 3PX 0.00000 0.00000 0.63488 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.63488 0.00000 24 3PZ 0.01582 -0.02741 0.00000 0.00000 0.25673 25 4XX -0.01798 0.00773 0.00000 0.00000 0.00439 26 4YY -0.01798 0.00773 0.00000 0.00000 0.00439 27 4ZZ -0.02612 0.02494 0.00000 0.00000 0.03972 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01456 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01456 0.00000 21 22 23 24 25 21 3S 0.59402 22 3PX 0.00000 0.41973 23 3PY 0.00000 0.00000 0.41973 24 3PZ -0.09992 0.00000 0.00000 0.14889 25 4XX 0.00612 0.00000 0.00000 0.00260 0.00028 26 4YY 0.00612 0.00000 0.00000 0.00260 0.00028 27 4ZZ 0.01119 0.00000 0.00000 0.02251 0.00091 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00954 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00954 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00091 0.00534 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08819 2 2S -0.05433 0.59963 3 2PX 0.00000 0.00000 0.96033 4 2PY 0.00000 0.00000 0.00000 0.96033 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44516 6 3S -0.03955 0.43998 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31713 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31713 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12824 10 4XX -0.00042 0.00346 0.00000 0.00000 0.00000 11 4YY -0.00042 0.00346 0.00000 0.00000 0.00000 12 4ZZ -0.00060 0.01116 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 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00045 0.00000 0.00000 0.00073 18 2PX 0.00000 0.00000 -0.00047 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00047 0.00000 20 2PZ 0.00000 0.00073 0.00000 0.00000 0.01816 21 3S 0.00048 -0.00875 0.00000 0.00000 -0.00971 22 3PX 0.00000 0.00000 -0.00448 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00448 0.00000 24 3PZ 0.00041 -0.00091 0.00000 0.00000 0.05073 25 4XX 0.00000 -0.00002 0.00000 0.00000 0.00011 26 4YY 0.00000 -0.00002 0.00000 0.00000 0.00011 27 4ZZ -0.00005 0.00202 0.00000 0.00000 0.00873 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00121 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00121 0.00000 6 7 8 9 10 6 3S 0.59402 7 3PX 0.00000 0.41973 8 3PY 0.00000 0.00000 0.41973 9 3PZ 0.00000 0.00000 0.00000 0.14889 10 4XX 0.00434 0.00000 0.00000 0.00000 0.00028 11 4YY 0.00434 0.00000 0.00000 0.00000 0.00009 12 4ZZ 0.00793 0.00000 0.00000 0.00000 0.00030 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 F 1S 0.00048 0.00000 0.00000 0.00041 0.00000 17 2S -0.00875 0.00000 0.00000 -0.00091 -0.00002 18 2PX 0.00000 -0.00448 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00448 0.00000 0.00000 20 2PZ -0.00971 0.00000 0.00000 0.05073 0.00011 21 3S -0.02332 0.00000 0.00000 -0.03391 -0.00043 22 3PX 0.00000 -0.01352 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.01352 0.00000 0.00000 24 3PZ -0.03391 0.00000 0.00000 0.06380 0.00080 25 4XX -0.00043 0.00000 0.00000 0.00080 0.00000 26 4YY -0.00043 0.00000 0.00000 0.00080 0.00000 27 4ZZ -0.00068 0.00000 0.00000 0.01042 0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00268 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00268 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00028 12 4ZZ 0.00030 0.00534 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 F 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 17 2S -0.00002 0.00202 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00121 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00121 20 2PZ 0.00011 0.00873 0.00000 0.00000 0.00000 21 3S -0.00043 -0.00068 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00268 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00268 24 3PZ 0.00080 0.01042 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00008 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00008 0.00000 0.00000 0.00000 27 4ZZ 0.00008 0.00230 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00018 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 16 17 18 19 20 16 2 F 1S 2.08819 17 2S -0.05433 0.59963 18 2PX 0.00000 0.00000 0.96033 19 2PY 0.00000 0.00000 0.00000 0.96033 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.44516 21 3S -0.03955 0.43998 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.31713 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31713 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12824 25 4XX -0.00042 0.00346 0.00000 0.00000 0.00000 26 4YY -0.00042 0.00346 0.00000 0.00000 0.00000 27 4ZZ -0.00060 0.01116 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.59402 22 3PX 0.00000 0.41973 23 3PY 0.00000 0.00000 0.41973 24 3PZ 0.00000 0.00000 0.00000 0.14889 25 4XX 0.00434 0.00000 0.00000 0.00000 0.00028 26 4YY 0.00434 0.00000 0.00000 0.00000 0.00009 27 4ZZ 0.00793 0.00000 0.00000 0.00000 0.00030 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 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00030 0.00534 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Gross orbital populations: 1 1 1 F 1S 1.99372 2 2S 0.99594 3 2PX 1.27372 4 2PY 1.27372 5 2PZ 0.64227 6 3S 0.93430 7 3PX 0.72154 8 3PY 0.72154 9 3PZ 0.36927 10 4XX 0.00859 11 4YY 0.00859 12 4ZZ 0.04732 13 4XY 0.00000 14 4XZ 0.00474 15 4YZ 0.00474 16 2 F 1S 1.99372 17 2S 0.99594 18 2PX 1.27372 19 2PY 1.27372 20 2PZ 0.64227 21 3S 0.93430 22 3PX 0.72154 23 3PY 0.72154 24 3PZ 0.36927 25 4XX 0.00859 26 4YY 0.00859 27 4ZZ 0.04732 28 4XY 0.00000 29 4XZ 0.00474 30 4YZ 0.00474 Condensed to atoms (all electrons): 1 2 1 F 8.928377 0.071623 2 F 0.071623 8.928377 Mulliken atomic charges: 1 1 F 0.000000 2 F 0.000000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 2 F 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 F 0.000000 2 F 0.000000 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 2 F 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 51.6189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2345 YY= -9.2345 ZZ= -8.3827 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2839 YY= -0.2839 ZZ= 0.5678 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.7710 YYYY= -4.7710 ZZZZ= -27.4989 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5903 XXZZ= -6.0808 YYZZ= -6.0808 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.053995004749D+01 E-N=-5.373494848434D+02 KE= 1.981991176629D+02 Symmetry AG KE= 8.804379570327D+01 Symmetry B1G KE= 9.502624323770D-35 Symmetry B2G KE= 7.414772067745D+00 Symmetry B3G KE= 7.414772067745D+00 Symmetry AU KE= 1.565113377547D-34 Symmetry B1U KE= 8.303447505322D+01 Symmetry B2U KE= 6.145651385482D+00 Symmetry B3U KE= 6.145651385482D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.79733 37.09024 2 (SGU)--O -24.79726 37.09158 3 (SGG)--O -1.33624 3.61716 4 (SGU)--O -1.09065 4.42566 5 (SGG)--O -0.58739 3.31450 6 (PIU)--O -0.52318 3.07283 7 (PIU)--O -0.52318 3.07283 8 (PIG)--O -0.39202 3.70739 9 (PIG)--O -0.39202 3.70739 10 (SGU)--V -0.12727 4.52296 11 (SGG)--V 0.83920 2.17987 12 (SGU)--V 0.96493 3.32361 13 (PIU)--V 1.06230 4.65426 14 (PIU)--V 1.06230 4.65426 15 (SGG)--V 1.23821 3.96948 16 (PIG)--V 1.24080 4.32433 17 (PIG)--V 1.24080 4.32433 18 (PIU)--V 1.54024 2.57003 19 (PIU)--V 1.54024 2.57003 20 (SGU)--V 1.60413 3.38771 21 (DLTG)--V 1.69321 2.67263 22 (DLTG)--V 1.69338 2.67263 23 (DLTU)--V 1.93362 2.94362 24 (DLTU)--V 1.93382 2.94362 25 (SGG)--V 2.04155 4.71517 26 (PIG)--V 2.44355 3.66489 27 (PIG)--V 2.44355 3.66489 28 (SGG)--V 3.30185 9.96903 29 (SGU)--V 3.45607 6.51354 30 (SGU)--V 3.93665 9.87054 Total kinetic energy from orbitals= 1.981991176629D+02 Exact polarizability: 3.000 0.000 3.000 0.000 0.000 9.832 Approx polarizability: 3.560 0.000 3.560 0.000 0.000 18.710 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 -0.000001120 2 9 0.000000000 0.000000000 0.000001120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001120 RMS 0.000000647 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 F 0.000000( 1) 0.000000( 3) -0.000001( 5) 2 F 0.000000( 2) 0.000000( 4) 0.000001( 6) ------------------------------------------------------------------------ Internal Forces: Max 0.000001120 RMS 0.000000647 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. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 30.5399500475 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 The nuclear repulsion energy is now 30.5399500475 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= 589167. SCF Done: E(RB+HF-LYP) = -199.498299385 A.U. after 7 cycles Convg = 0.7127D-09 -V/T = 2.0066 S**2 = 0.0000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 30 NOA= 9 NOB= 9 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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= 538549. 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. 2 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 with in-core refinement. Isotropic polarizability for W= 0.000000 5.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.79733 -24.79726 -1.33624 -1.09065 -0.58739 Alpha occ. eigenvalues -- -0.52318 -0.52318 -0.39202 -0.39202 Alpha virt. eigenvalues -- -0.12727 0.83919 0.96492 1.06230 1.06231 Alpha virt. eigenvalues -- 1.23821 1.24080 1.24080 1.54024 1.54024 Alpha virt. eigenvalues -- 1.60413 1.69321 1.69338 1.93362 1.93382 Alpha virt. eigenvalues -- 2.04155 2.44355 2.44355 3.30185 3.45607 Alpha virt. eigenvalues -- 3.93665 Condensed to atoms (all electrons): 1 2 1 F 8.928378 0.071622 2 F 0.071622 8.928378 Mulliken atomic charges: 1 1 F 0.000000 2 F 0.000000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 2 F 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 F 0.000000 2 F 0.000000 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 2 F 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 51.6189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0144 Y= 0.0000 Z= 0.0000 Tot= 0.0144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2345 YY= -9.2345 ZZ= -8.3827 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2839 YY= -0.2839 ZZ= 0.5678 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0092 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0031 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0099 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.7710 YYYY= -4.7710 ZZZZ= -27.4989 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5903 XXZZ= -6.0808 YYZZ= -6.0808 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.053995004749D+01 E-N=-5.373494733764D+02 KE= 1.981991112125D+02 Exact polarizability: 3.000 0.000 3.000 0.000 0.000 9.832 Approx polarizability: 3.560 0.000 3.560 0.000 0.000 18.710 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 0.000001428 2 9 0.000000000 0.000000000 -0.000001428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001428 RMS 0.000000825 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. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 30.5399500475 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 The nuclear repulsion energy is now 30.5399500475 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= 589167. SCF Done: E(RB+HF-LYP) = -199.498299385 A.U. after 7 cycles Convg = 0.7127D-09 -V/T = 2.0066 S**2 = 0.0000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 30 NOA= 9 NOB= 9 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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= 538549. 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. 2 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 with in-core refinement. Isotropic polarizability for W= 0.000000 5.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.79733 -24.79726 -1.33624 -1.09065 -0.58739 Alpha occ. eigenvalues -- -0.52318 -0.52318 -0.39202 -0.39202 Alpha virt. eigenvalues -- -0.12727 0.83919 0.96492 1.06230 1.06231 Alpha virt. eigenvalues -- 1.23821 1.24080 1.24080 1.54024 1.54024 Alpha virt. eigenvalues -- 1.60413 1.69321 1.69338 1.93362 1.93382 Alpha virt. eigenvalues -- 2.04155 2.44355 2.44355 3.30185 3.45607 Alpha virt. eigenvalues -- 3.93665 Condensed to atoms (all electrons): 1 2 1 F 8.928378 0.071622 2 F 0.071622 8.928378 Mulliken atomic charges: 1 1 F 0.000000 2 F 0.000000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 2 F 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 F 0.000000 2 F 0.000000 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 2 F 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 51.6189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0144 Z= 0.0000 Tot= 0.0144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2345 YY= -9.2345 ZZ= -8.3827 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2839 YY= -0.2839 ZZ= 0.5678 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0092 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0031 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0099 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.7710 YYYY= -4.7710 ZZZZ= -27.4989 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5903 XXZZ= -6.0808 YYZZ= -6.0808 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.053995004749D+01 E-N=-5.373494733764D+02 KE= 1.981991112125D+02 Exact polarizability: 3.000 0.000 3.000 0.000 0.000 9.832 Approx polarizability: 3.560 0.000 3.560 0.000 0.000 18.710 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 0.000001428 2 9 0.000000000 0.000000000 -0.000001428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001428 RMS 0.000000825 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. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 30.5399500475 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 The nuclear repulsion energy is now 30.5399500475 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= 589167. SCF Done: E(RB+HF-LYP) = -199.498311584 A.U. after 7 cycles Convg = 0.9037D-08 -V/T = 2.0066 S**2 = 0.0000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 30 NOA= 9 NOB= 9 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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= 538549. 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. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 5.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 23 with in-core refinement. Isotropic polarizability for W= 0.000000 5.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.79752 -24.79707 -1.33625 -1.09065 -0.58739 Alpha occ. eigenvalues -- -0.52319 -0.52319 -0.39201 -0.39201 Alpha virt. eigenvalues -- -0.12727 0.83916 0.96495 1.06229 1.06229 Alpha virt. eigenvalues -- 1.23822 1.24080 1.24080 1.54025 1.54025 Alpha virt. eigenvalues -- 1.60413 1.69320 1.69337 1.93363 1.93383 Alpha virt. eigenvalues -- 2.04155 2.44355 2.44355 3.30184 3.45607 Alpha virt. eigenvalues -- 3.93665 Condensed to atoms (all electrons): 1 2 1 F 8.933839 0.071612 2 F 0.071612 8.922937 Mulliken atomic charges: 1 1 F -0.005451 2 F 0.005451 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 F -0.005451 2 F 0.005451 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 F -0.008420 2 F 0.008420 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 F -0.008420 2 F 0.008420 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 51.6189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0472 Tot= 0.0472 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2345 YY= -9.2345 ZZ= -8.3828 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2839 YY= -0.2839 ZZ= 0.5678 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0789 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0097 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0097 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.7710 YYYY= -4.7710 ZZZZ= -27.4990 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5903 XXZZ= -6.0808 YYZZ= -6.0808 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.053995004749D+01 E-N=-5.373494873254D+02 KE= 1.981991156923D+02 Exact polarizability: 3.000 0.000 3.000 0.000 0.000 9.832 Approx polarizability: 3.560 0.000 3.560 0.000 0.000 18.709 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 0.000015795 2 9 0.000000000 0.000000000 -0.000015795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015795 RMS 0.000009119 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 3.5307269485D-08 Isotropic polarizability= 5.28 Bohr**3. 1 2 3 1 0.300014D+01 2 0.000000D+00 0.300014D+01 3 0.000000D+00 0.000000D+00 0.983209D+01 Max difference between analytic and numerical dipole moments: I= 3 Difference= 2.0561894201D-16 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 1 D= 9.6851807088D-05 Max difference in off-diagonal hyperpolarizabilities= 9.1251588944D-11 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 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 Full mass-weighted force constant matrix: Low frequencies --- 0.0015 0.0016 0.0018 60.6240 60.6240 1061.4622 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 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 SGG Frequencies -- 1061.4622 Red. masses -- 18.9984 Frc consts -- 12.6118 IR Inten -- 0.0000 Raman Activ -- 6.7616 Depolar (P) -- 0.3104 Depolar (U) -- 0.4738 Atom AN X Y Z 1 9 0.00 0.00 0.71 2 9 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 9 and mass 18.99840 Atom 2 has atomic number 9 and mass 18.99840 Molecular mass: 37.99681 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 0.00000 66.82216 66.82216 X 0.00000 0.75508 -0.65564 Y 0.00000 0.65564 0.75508 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 1.29618 Rotational constant (GHZ): 27.008125 Zero-point vibrational energy 6349.0 (Joules/Mol) 1.51744 (Kcal/Mol) Vibrational temperatures: 1527.21 (Kelvin) Zero-point correction= 0.002418 (Hartree/Particle) Thermal correction to Energy= 0.004808 Thermal correction to Enthalpy= 0.005752 Thermal correction to Gibbs Free Energy= -0.017208 Sum of electronic and zero-point Energies= -199.495876 Sum of electronic and thermal Energies= -199.493486 Sum of electronic and thermal Enthalpies= -199.492542 Sum of electronic and thermal Free Energies= -199.515502 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 3.017 5.283 48.323 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.834 Rotational 0.592 1.987 11.417 Vibrational 1.536 0.315 0.073 Q Log10(Q) Ln(Q) Total Bot 0.822477D+08 7.915124 18.225246 Total V=0 0.106515D+10 9.027411 20.786382 Vib (Bot) 0.776801D-01 -1.109690 -2.555156 Vib (V=0) 0.100600D+01 0.002597 0.005980 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.920610D+07 6.964076 16.035377 Rotational 0.115011D+03 2.060738 4.745025 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 -0.000001120 2 9 0.000000000 0.000000000 0.000001120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001120 RMS 0.000000647 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 F 0.000000( 1) 0.000000( 3) -0.000001( 5) 2 F 0.000000( 2) 0.000000( 4) 0.000001( 6) ------------------------------------------------------------------------ Internal Forces: Max 0.000001120 RMS 0.000000647 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 0.00132 Y1 0.00000 0.00132 Z1 0.00000 0.00000 0.40503 X2 -0.00132 0.00000 0.00000 0.00132 Y2 0.00000 -0.00132 0.00000 0.00000 0.00132 Z2 0.00000 0.00000 -0.40503 0.00000 0.00000 Z2 Z2 0.40503 Eigenvalues --- 0.81006 Angle between quadratic step and forces= 0.00 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.32613 0.00000 0.00000 0.00000 0.00000 -1.32613 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 1.32613 0.00000 0.00000 0.00000 0.00000 1.32613 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.548121D-12 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|F2|PCUSER|19-Dec-2010|0||# B3LYP/6-3 1G* POP=FULL GFPRINT FREQ=RAMAN||Fluorine||0,1|F,0.,0.,-0.7017587423|F ,0.,0.,0.7017587423||Version=x86-Win32-G03RevB.04|State=1-SGG|HF=-199. 498294|RMSD=1.308e-009|RMSF=6.465e-007|Dipole=0.,0.,0.|DipoleDeriv=0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=3.000136,0.,3 .000136,0.,0.,9.8320906|PolarDeriv=0.,0.,0.,-2.5760536,0.,0.,0.,0.,0., 0.,-2.5760536,0.,-0.1724113,0.,-0.1724113,0.,0.,-8.2147802,0.,0.,0.,2. 5760536,0.,0.,0.,0.,0.,0.,2.5760536,0.,0.1724113,0.,0.1724113,0.,0.,8. 2147802|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|PG=D*H [C*(F1.F1)]|NI mag=0||0.00132120,0.,0.00132120,0.,0.,0.40503038,-0.00132120,0.,0.,0.0 0132120,0.,-0.00132120,0.,0.,0.00132120,0.,0.,-0.40503038,0.,0.,0.4050 3038||0.,0.,0.00000112,0.,0.,-0.00000112|||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 19:54:28 2010.