Entering Gaussian System, Link 0=g03 Input=i0001.gjf Output=i0001.log Initial command: l1.exe .\gxx.inp i0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3480. 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; ----------------- Hydrogen Fluoride ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0. -0.84039 F 0. 0. 0.09338 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 1 0 0.000000 0.000000 -0.840385 2 9 0 0.000000 0.000000 0.093376 --------------------------------------------------------------------- Stoichiometry FH Framework group C*V[C*(HF)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.840385 2 9 0 0.000000 0.000000 0.093376 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 605.6310809 605.6310809 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 -1.588098322888 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 -1.588098322888 0.1612777588D+00 0.1000000000D+01 Atom F2 Shell 3 S 6 bf 3 - 3 0.000000000000 0.000000000000 0.176455369210 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 4 SP 3 bf 4 - 7 0.000000000000 0.000000000000 0.176455369210 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 5 SP 1 bf 8 - 11 0.000000000000 0.000000000000 0.176455369210 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F2 Shell 6 D 1 bf 12 - 17 0.000000000000 0.000000000000 0.176455369210 0.8000000000D+00 0.1000000000D+01 There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 3 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. 17 basis functions, 32 primitive gaussians, 17 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 5.1004398678 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 17 RedAO= T NBF= 10 1 3 3 NBsUse= 17 1.00D-06 NBFU= 10 1 3 3 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state of the initial guess is 1-SG. 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= 479210. 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) = -100.420171835 A.U. after 9 cycles Convg = 0.4710D-08 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 17 NOA= 5 NOB= 5 NVA= 12 NVB= 12 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= 442037. There are 9 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. 4 vectors were produced by pass 4. 1 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 3.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 2.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -24.66351 -1.16752 -0.51913 -0.37624 -0.37624 Alpha virt. eigenvalues -- 0.06166 0.80715 1.09432 1.17890 1.17890 Alpha virt. eigenvalues -- 1.44774 1.80151 1.80151 1.87016 1.87016 Alpha virt. eigenvalues -- 2.60647 3.67012 Molecular Orbital Coefficients 1 2 3 4 5 (SG)--O (SG)--O (SG)--O (PI)--O (PI)--O EIGENVALUES -- -24.66351 -1.16752 -0.51913 -0.37624 -0.37624 1 1 H 1S 0.00065 0.12635 -0.26819 0.00000 0.00000 2 2S -0.00087 0.01028 -0.15258 0.00000 0.00000 3 2 F 1S 0.99302 -0.22561 -0.07469 0.00000 0.00000 4 2S 0.01967 0.50623 0.11752 0.00000 0.00000 5 2PX 0.00000 0.00000 0.00000 0.66303 0.00000 6 2PY 0.00000 0.00000 0.00000 0.00000 0.66303 7 2PZ -0.00082 -0.10045 0.55274 0.00000 0.00000 8 3S 0.01489 0.46923 0.35889 0.00000 0.00000 9 3PX 0.00000 0.00000 0.00000 0.48688 0.00000 10 3PY 0.00000 0.00000 0.00000 0.00000 0.48688 11 3PZ 0.00029 -0.05194 0.33527 0.00000 0.00000 12 4XX -0.00791 0.00733 -0.01363 0.00000 0.00000 13 4YY -0.00791 0.00733 -0.01363 0.00000 0.00000 14 4ZZ -0.00817 0.03818 -0.05729 0.00000 0.00000 15 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 16 4XZ 0.00000 0.00000 0.00000 -0.02894 0.00000 17 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02894 6 7 8 9 10 (SG)--V (SG)--V (SG)--V (PI)--V (PI)--V EIGENVALUES -- 0.06166 0.80715 1.09432 1.17890 1.17890 1 1 H 1S 0.17648 1.19151 0.23230 0.00000 0.00000 2 2S 1.29638 -0.89911 -0.54685 0.00000 0.00000 3 2 F 1S 0.07871 0.02503 -0.08794 0.00000 0.00000 4 2S -0.05022 -0.09259 -1.67976 0.00000 0.00000 5 2PX 0.00000 0.00000 0.00000 -0.94453 0.00000 6 2PY 0.00000 0.00000 0.00000 0.00000 -0.94453 7 2PZ 0.32481 0.42686 -0.49647 0.00000 0.00000 8 3S -0.86670 0.08311 3.39526 0.00000 0.00000 9 3PX 0.00000 0.00000 0.00000 1.04457 0.00000 10 3PY 0.00000 0.00000 0.00000 0.00000 1.04457 11 3PZ 0.44781 0.09634 0.51084 0.00000 0.00000 12 4XX 0.06394 -0.08132 -0.77114 0.00000 0.00000 13 4YY 0.06394 -0.08132 -0.77114 0.00000 0.00000 14 4ZZ 0.03938 0.17174 -0.74245 0.00000 0.00000 15 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 16 4XZ 0.00000 0.00000 0.00000 -0.04907 0.00000 17 4YZ 0.00000 0.00000 0.00000 0.00000 -0.04907 11 12 13 14 15 (SG)--V (PI)--V (PI)--V (DLTA)-- (DLTA)-- EIGENVALUES -- 1.44774 1.80151 1.80151 1.87016 1.87016 1 1 H 1S -0.31436 0.00000 0.00000 0.00000 0.00000 2 2S -0.82595 0.00000 0.00000 0.00000 0.00000 3 2 F 1S -0.07991 0.00000 0.00000 0.00000 0.00000 4 2S -1.33070 0.00000 0.00000 0.00000 0.00000 5 2PX 0.00000 -0.02721 0.00000 0.00000 0.00000 6 2PY 0.00000 0.00000 -0.02721 0.00000 0.00000 7 2PZ 0.70499 0.00000 0.00000 0.00000 0.00000 8 3S 2.94256 0.00000 0.00000 0.00000 0.00000 9 3PX 0.00000 0.06546 0.00000 0.00000 0.00000 10 3PY 0.00000 0.00000 0.06546 0.00000 0.00000 11 3PZ -1.25787 0.00000 0.00000 0.00000 0.00000 12 4XX -0.39554 0.00000 0.00000 0.00000 0.86603 13 4YY -0.39554 0.00000 0.00000 0.00000 -0.86603 14 4ZZ -0.78184 0.00000 0.00000 0.00000 0.00000 15 4XY 0.00000 0.00000 0.00000 1.00000 0.00000 16 4XZ 0.00000 0.99838 0.00000 0.00000 0.00000 17 4YZ 0.00000 0.00000 0.99838 0.00000 0.00000 16 17 (SG)--V (SG)--V EIGENVALUES -- 2.60647 3.67012 1 1 H 1S 1.42079 0.04479 2 2S -0.02956 -0.65383 3 2 F 1S 0.03647 -0.56650 4 2S 0.57335 -1.06092 5 2PX 0.00000 0.00000 6 2PY 0.00000 0.00000 7 2PZ -0.20752 0.13324 8 3S -1.34680 5.87527 9 3PX 0.00000 0.00000 10 3PY 0.00000 0.00000 11 3PZ 0.99016 -0.35057 12 4XX 0.74261 -2.23895 13 4YY 0.74261 -2.23895 14 4ZZ -1.06854 -2.13030 15 4XY 0.00000 0.00000 16 4XZ 0.00000 0.00000 17 4YZ 0.00000 0.00000 DENSITY MATRIX. 1 2 3 4 5 1 1 H 1S 0.17578 2 2S 0.08444 0.04678 3 2 F 1S -0.01565 0.01642 2.08515 4 2S 0.06491 -0.02549 -0.20691 0.54094 5 2PX 0.00000 0.00000 0.00000 0.00000 0.87921 6 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 2PZ -0.32186 -0.17074 -0.03887 0.02819 0.00000 8 3S -0.07391 -0.09990 -0.23575 0.56002 0.00000 9 3PX 0.00000 0.00000 0.00000 0.00000 0.64563 10 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 3PZ -0.19296 -0.10338 -0.02606 0.02623 0.00000 12 4XX 0.00915 0.00432 -0.01699 0.00391 0.00000 13 4YY 0.00915 0.00432 -0.01699 0.00391 0.00000 14 4ZZ 0.04037 0.01828 -0.02489 0.02486 0.00000 15 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 16 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03838 17 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 2PY 0.87921 7 2PZ 0.00000 0.63123 8 3S 0.00000 0.30246 0.69840 9 3PX 0.00000 0.00000 0.00000 0.47411 10 3PY 0.64563 0.00000 0.00000 0.00000 0.47411 11 3PZ 0.00000 0.38107 0.19192 0.00000 0.00000 12 4XX 0.00000 -0.01652 -0.00314 0.00000 0.00000 13 4YY 0.00000 -0.01652 -0.00314 0.00000 0.00000 14 4ZZ 0.00000 -0.07099 -0.00554 0.00000 0.00000 15 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 16 4XZ 0.00000 0.00000 0.00000 -0.02818 0.00000 17 4YZ -0.03838 0.00000 0.00000 0.00000 -0.02818 11 12 13 14 15 11 3PZ 0.23021 12 4XX -0.00990 0.00060 13 4YY -0.00990 0.00060 0.00060 14 4ZZ -0.04239 0.00225 0.00225 0.00961 15 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 16 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 16 4XZ 0.00168 17 4YZ 0.00000 0.00168 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.17578 2 2S 0.05559 0.04678 3 2 F 1S -0.00050 0.00097 2.08515 4 2S 0.01404 -0.00833 -0.05055 0.54094 5 2PX 0.00000 0.00000 0.00000 0.00000 0.87921 6 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 2PZ 0.07464 0.01879 0.00000 0.00000 0.00000 8 3S -0.03100 -0.06291 -0.04046 0.42758 0.00000 9 3PX 0.00000 0.00000 0.00000 0.00000 0.32250 10 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 3PZ 0.11422 0.04269 0.00000 0.00000 0.00000 12 4XX 0.00162 0.00177 -0.00039 0.00175 0.00000 13 4YY 0.00162 0.00177 -0.00039 0.00175 0.00000 14 4ZZ 0.02314 0.00873 -0.00058 0.01112 0.00000 15 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 16 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 2PY 0.87921 7 2PZ 0.00000 0.63123 8 3S 0.00000 0.00000 0.69840 9 3PX 0.00000 0.00000 0.00000 0.47411 10 3PY 0.32250 0.00000 0.00000 0.00000 0.47411 11 3PZ 0.00000 0.19035 0.00000 0.00000 0.00000 12 4XX 0.00000 0.00000 -0.00222 0.00000 0.00000 13 4YY 0.00000 0.00000 -0.00222 0.00000 0.00000 14 4ZZ 0.00000 0.00000 -0.00393 0.00000 0.00000 15 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 16 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 3PZ 0.23021 12 4XX 0.00000 0.00060 13 4YY 0.00000 0.00020 0.00060 14 4ZZ 0.00000 0.00075 0.00075 0.00961 15 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 16 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 16 4XZ 0.00168 17 4YZ 0.00000 0.00168 Gross orbital populations: 1 1 1 H 1S 0.42915 2 2S 0.10584 3 2 F 1S 1.99325 4 2S 0.93829 5 2PX 1.20171 6 2PY 1.20171 7 2PZ 0.91501 8 3S 0.98323 9 3PX 0.79661 10 3PY 0.79661 11 3PZ 0.57746 12 4XX 0.00408 13 4YY 0.00408 14 4ZZ 0.04961 15 4XY 0.00000 16 4XZ 0.00168 17 4YZ 0.00168 Condensed to atoms (all electrons): 1 2 1 H 0.333729 0.201261 2 F 0.201261 9.263749 Mulliken atomic charges: 1 1 H 0.465010 2 F -0.465010 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 F 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.358730 2 F -0.358730 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 F 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 13.3774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8594 Tot= 1.8594 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3999 YY= -5.3999 ZZ= -3.4241 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6586 YY= -0.6586 ZZ= 1.3172 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6623 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1238 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1238 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2.9177 YYYY= -2.9177 ZZZZ= -3.0643 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.9726 XXZZ= -1.2233 YYZZ= -1.2233 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.100439867771D+00 E-N=-2.503805393435D+02 KE= 9.983361626913D+01 Symmetry A1 KE= 8.706135752763D+01 Symmetry A2 KE=-5.503180776131D-51 Symmetry B1 KE= 6.386129370751D+00 Symmetry B2 KE= 6.386129370751D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SG)--O -24.66351 37.08446 2 (SG)--O -1.16752 3.68058 3 (SG)--O -0.51913 2.76565 4 (PI)--O -0.37624 3.19306 5 (PI)--O -0.37624 3.19306 6 (SG)--V 0.06166 1.40380 7 (SG)--V 0.80715 2.93714 8 (SG)--V 1.09432 2.97246 9 (PI)--V 1.17890 4.65353 10 (PI)--V 1.17890 4.65353 11 (SG)--V 1.44774 3.78659 12 (PI)--V 1.80151 2.79640 13 (PI)--V 1.80151 2.79640 14 (DLTA)--V 1.87016 2.80000 15 (DLTA)--V 1.87016 2.80000 16 (SG)--V 2.60647 3.97285 17 (SG)--V 3.67012 10.91075 Total kinetic energy from orbitals= 9.983361626913D+01 Exact polarizability: 1.945 0.000 1.945 0.000 0.000 4.673 Approx polarizability: 2.180 0.000 2.180 0.000 0.000 5.981 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 -0.000042498 2 9 0.000000000 0.000000000 0.000042498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042498 RMS 0.000024536 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H 0.000000( 1) 0.000000( 3) -0.000042( 5) 2 F 0.000000( 2) 0.000000( 4) 0.000042( 6) ------------------------------------------------------------------------ Internal Forces: Max 0.000042498 RMS 0.000024536 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. 17 basis functions, 32 primitive gaussians, 17 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 5.1004398678 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 17 RedAO= T NBF= 17 NBsUse= 17 1.00D-06 NBFU= 17 The nuclear repulsion energy is now 5.1004398678 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= 479189. SCF Done: E(RB+HF-LYP) = -100.420175308 A.U. after 7 cycles Convg = 0.2928D-09 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 17 NOA= 5 NOB= 5 NVA= 12 NVB= 12 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= 441913. 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. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 4.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 19 with in-core refinement. Isotropic polarizability for W= 0.000000 2.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.66352 -1.16752 -0.51913 -0.37624 -0.37624 Alpha virt. eigenvalues -- 0.06166 0.80715 1.09430 1.17890 1.17891 Alpha virt. eigenvalues -- 1.44774 1.80151 1.80151 1.87016 1.87016 Alpha virt. eigenvalues -- 2.60647 3.67012 Condensed to atoms (all electrons): 1 2 1 H 0.333729 0.201261 2 F 0.201261 9.263749 Mulliken atomic charges: 1 1 H 0.465010 2 F -0.465010 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 F 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.358734 2 F -0.358734 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 F 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 13.3774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0093 Y= 0.0000 Z= -1.8594 Tot= 1.8594 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3999 YY= -5.3999 ZZ= -3.4241 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6586 YY= -0.6586 ZZ= 1.3172 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0064 YYY= 0.0000 ZZZ= -1.6623 XYY= -0.0021 XXY= 0.0000 XXZ= -0.1238 XZZ= -0.0023 YZZ= 0.0000 YYZ= -0.1238 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2.9177 YYYY= -2.9177 ZZZZ= -3.0643 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.9726 XXZZ= -1.2233 YYZZ= -1.2233 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.100439867771D+00 E-N=-2.503805322213D+02 KE= 9.983361283748D+01 Exact polarizability: 1.945 0.000 1.945 -0.001 0.000 4.673 Approx polarizability: 2.180 0.000 2.180 -0.001 0.000 5.981 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000783434 0.000000000 -0.000042240 2 9 0.000783434 0.000000000 0.000042240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783434 RMS 0.000452973 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. 17 basis functions, 32 primitive gaussians, 17 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 5.1004398678 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 17 RedAO= T NBF= 17 NBsUse= 17 1.00D-06 NBFU= 17 The nuclear repulsion energy is now 5.1004398678 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= 479189. SCF Done: E(RB+HF-LYP) = -100.420175308 A.U. after 7 cycles Convg = 0.2928D-09 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 17 NOA= 5 NOB= 5 NVA= 12 NVB= 12 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= 441913. 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. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 19 with in-core refinement. Isotropic polarizability for W= 0.000000 2.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.66352 -1.16752 -0.51913 -0.37624 -0.37624 Alpha virt. eigenvalues -- 0.06166 0.80715 1.09430 1.17890 1.17891 Alpha virt. eigenvalues -- 1.44774 1.80151 1.80151 1.87016 1.87016 Alpha virt. eigenvalues -- 2.60647 3.67012 Condensed to atoms (all electrons): 1 2 1 H 0.333729 0.201261 2 F 0.201261 9.263749 Mulliken atomic charges: 1 1 H 0.465010 2 F -0.465010 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 F 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.358734 2 F -0.358734 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 F 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 13.3774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0093 Z= -1.8594 Tot= 1.8594 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3999 YY= -5.3999 ZZ= -3.4241 XY= 0.0000 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6586 YY= -0.6586 ZZ= 1.3172 XY= 0.0000 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0064 ZZZ= -1.6623 XYY= 0.0000 XXY= -0.0021 XXZ= -0.1238 XZZ= 0.0000 YZZ= -0.0023 YYZ= -0.1238 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2.9177 YYYY= -2.9177 ZZZZ= -3.0643 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.9726 XXZZ= -1.2233 YYZZ= -1.2233 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.100439867771D+00 E-N=-2.503805322213D+02 KE= 9.983361283748D+01 Exact polarizability: 1.945 0.000 1.945 0.000 -0.001 4.673 Approx polarizability: 2.180 0.000 2.180 0.000 -0.001 5.981 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000783434 -0.000042240 2 9 0.000000000 0.000783434 0.000042240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783434 RMS 0.000452973 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. 17 basis functions, 32 primitive gaussians, 17 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 5.1004398678 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 17 RedAO= T NBF= 17 NBsUse= 17 1.00D-06 NBFU= 17 The nuclear repulsion energy is now 5.1004398678 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= 479189. SCF Done: E(RB+HF-LYP) = -100.421562583 A.U. after 6 cycles Convg = 0.8060D-08 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 17 NOA= 5 NOB= 5 NVA= 12 NVB= 12 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= 441913. 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. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 4.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 19 with in-core refinement. Isotropic polarizability for W= 0.000000 2.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.66285 -1.16687 -0.51867 -0.37588 -0.37588 Alpha virt. eigenvalues -- 0.06496 0.80919 1.09333 1.17911 1.17911 Alpha virt. eigenvalues -- 1.44874 1.80153 1.80153 1.87029 1.87029 Alpha virt. eigenvalues -- 2.60721 3.67032 Condensed to atoms (all electrons): 1 2 1 H 0.329237 0.202170 2 F 0.202170 9.266423 Mulliken atomic charges: 1 1 H 0.468593 2 F -0.468593 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 F 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.364387 2 F -0.364387 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 F 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 13.3680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8818 Tot= 1.8818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3992 YY= -5.3992 ZZ= -3.4128 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6621 YY= -0.6621 ZZ= 1.3243 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6919 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1293 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1293 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2.9160 YYYY= -2.9160 ZZZZ= -3.0343 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.9720 XXZZ= -1.2197 YYZZ= -1.2197 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.100439867771D+00 E-N=-2.503876625527D+02 KE= 9.983324641136D+01 Exact polarizability: 1.944 0.000 1.944 0.000 0.000 4.642 Approx polarizability: 2.180 0.000 2.180 0.000 0.000 5.934 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 -0.000519890 2 9 0.000000000 0.000000000 0.000519890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519890 RMS 0.000300158 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. 17 basis functions, 32 primitive gaussians, 17 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 5.1004398678 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 17 RedAO= T NBF= 17 NBsUse= 17 1.00D-06 NBFU= 17 The nuclear repulsion energy is now 5.1004398678 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= 479189. SCF Done: E(RB+HF-LYP) = -100.418797774 A.U. after 6 cycles Convg = 0.8374D-08 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 17 NOA= 5 NOB= 5 NVA= 12 NVB= 12 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= 441913. 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. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 19 with in-core refinement. Isotropic polarizability for W= 0.000000 2.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.66419 -1.16817 -0.51960 -0.37660 -0.37660 Alpha virt. eigenvalues -- 0.05836 0.80511 1.09530 1.17868 1.17868 Alpha virt. eigenvalues -- 1.44674 1.80149 1.80149 1.87001 1.87001 Alpha virt. eigenvalues -- 2.60573 3.66992 Condensed to atoms (all electrons): 1 2 1 H 0.338286 0.200315 2 F 0.200315 9.261084 Mulliken atomic charges: 1 1 H 0.461399 2 F -0.461399 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 F 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.353025 2 F -0.353025 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 F 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 13.3870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8369 Tot= 1.8369 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4006 YY= -5.4006 ZZ= -3.4355 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6550 YY= -0.6550 ZZ= 1.3101 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6324 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1182 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1182 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2.9195 YYYY= -2.9195 ZZZZ= -3.0949 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.9732 XXZZ= -1.2269 YYZZ= -1.2269 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.100439867771D+00 E-N=-2.503733588863D+02 KE= 9.983398760573D+01 Exact polarizability: 1.946 0.000 1.946 0.000 0.000 4.704 Approx polarizability: 2.180 0.000 2.180 0.000 0.000 6.029 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 0.000413738 2 9 0.000000000 0.000000000 -0.000413738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413738 RMS 0.000238872 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= 8.9632835122D-14 Isotropic polarizability= 2.85 Bohr**3. 1 2 3 1 0.194490D+01 2 0.000000D+00 0.194490D+01 3 0.000000D+00 0.000000D+00 0.467292D+01 Max difference between analytic and numerical dipole moments: I= 3 Difference= 9.6761218635D-06 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 2 D= 1.2480004224D-05 Max difference in off-diagonal hyperpolarizabilities= 2.7935181808D-05 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 -0.312804D+00 2 0.000000D+00 -0.312804D+00 3 0.000000D+00 0.000000D+00 -0.162929D+02 Full mass-weighted force constant matrix: Low frequencies --- -0.0025 -0.0025 0.0011 38.9841 38.9841 3975.2304 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.1058838 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -2.5402647 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 SG Frequencies -- 3975.2304 Red. masses -- 1.0583 Frc consts -- 9.8534 IR Inten -- 62.1758 Raman Activ -- 34.1736 Depolar (P) -- 0.3604 Depolar (U) -- 0.5299 Atom AN X Y Z 1 1 0.00 0.00 1.00 2 9 0.00 0.00 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 9 and mass 18.99840 Molecular mass: 20.00623 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 0.00000 2.97993 2.97993 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 29.06567 Rotational constant (GHZ): 605.631081 Zero-point vibrational energy 23777.2 (Joules/Mol) 5.68288 (Kcal/Mol) Vibrational temperatures: 5719.46 (Kelvin) Zero-point correction= 0.009056 (Hartree/Particle) Thermal correction to Energy= 0.011417 Thermal correction to Enthalpy= 0.012361 Thermal correction to Gibbs Free Energy= -0.007374 Sum of electronic and zero-point Energies= -100.411116 Sum of electronic and thermal Energies= -100.408755 Sum of electronic and thermal Enthalpies= -100.407811 Sum of electronic and thermal Free Energies= -100.427546 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.164 4.968 41.535 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.922 Rotational 0.592 1.987 6.614 Vibrational 5.683 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.246425D+04 3.391684 7.809642 Total V=0 0.360792D+08 7.557257 17.401228 Vib (Bot) 0.683010D-04 -4.165573 -9.591586 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.351725D+07 6.546203 15.073189 Rotational 0.102578D+02 1.011054 2.328039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 -0.000042498 2 9 0.000000000 0.000000000 0.000042498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042498 RMS 0.000024536 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H 0.000000( 1) 0.000000( 3) -0.000042( 5) 2 F 0.000000( 2) 0.000000( 4) 0.000042( 6) ------------------------------------------------------------------------ Internal Forces: Max 0.000042498 RMS 0.000024536 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 0.00006 Y1 0.00000 0.00006 Z1 0.00000 0.00000 0.57234 X2 -0.00006 0.00000 0.00000 0.00006 Y2 0.00000 -0.00006 0.00000 0.00000 0.00006 Z2 0.00000 0.00000 -0.57234 0.00000 0.00000 Z2 Z2 0.57234 Eigenvalues --- 0.91574 Angle between quadratic step and forces= 26.57 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000019 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 -1.58810 -0.00004 0.00000 -0.00006 -0.00004 -1.58814 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 0.17646 0.00004 0.00000 0.00002 0.00004 0.17649 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-1.577782D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|F1H1|PCUSER|19-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||Hydrogen Fluoride||0,1|H,0.,0.,-0.8 40385437|F,0.,0.,0.0933761597||Version=x86-Win32-G03RevB.04|State=1-SG |HF=-100.4201718|RMSD=4.710e-009|RMSF=2.454e-005|Dipole=0.,0.,-0.73154 67|DipoleDeriv=0.4145642,0.,0.,0.,0.4145642,0.,0.,0.,0.2470606,-0.4145 642,0.,0.,0.,-0.4145642,0.,0.,0.,-0.2470606|Polar=1.9449019,0.,1.94490 19,0.,0.,4.6729199|PolarDeriv=0.,0.,0.,-1.5459973,0.,0.,0.,0.,0.,0.,-1 .5459973,0.,0.1418937,0.,0.1418937,0.,0.,-5.9272437,0.,0.,0.,1.5459973 ,0.,0.,0.,0.,0.,0.,1.5459973,0.,-0.1418937,0.,-0.1418937,0.,0.,5.92724 37|HyperPolar=0.,0.,0.,0.,-0.3128041,0.,-0.3128041,0.,0.,-16.2929021|P G=C*V [C*(H1F1)]|NImag=0||0.00005504,0.,0.00005504,0.,0.,0.57233865,-0 .00005504,0.,0.,0.00005504,0.,-0.00005504,0.,0.,0.00005504,0.,0.,-0.57 233865,0.,0.,0.57233865||0.,0.,0.00004250,0.,0.,-0.00004250|||@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 20:15:45 2010.