Entering Link 1 = C:\G09W\l1.exe PID= 5500. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 02-Feb-2012 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ja2209\COMPLABS\Module 2\MINIPROJECT\6-31+G(d)\631_FR_ F_ja2209.chk ---------------------------------------- # freq b3lyp/6-31+g(d) geom=connectivity ---------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.10146 N 0. 0. -1.13055 N 0. 0. 1.33346 F 0. -1.19894 -1.57881 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.101455 2 7 0 0.000000 0.000000 -1.130545 3 7 0 0.000000 0.000000 1.333455 4 9 0 0.000000 -1.198940 -1.578810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.232000 0.000000 3 N 1.232000 2.464000 0.000000 4 F 2.064158 1.280000 3.149404 0.000000 Stoichiometry FN3 Framework group CS[SG(FN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.359682 0.504080 0.000000 2 7 0 -0.359682 -0.727920 0.000000 3 7 0 -0.359682 1.736080 0.000000 4 9 0 0.839258 -1.176186 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 56.4549462 5.6595876 5.1439123 Standard basis: 6-31+G(d) (6D, 7F) There are 56 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 128 primitive gaussians, 76 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.3990099056 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 56 20 NBsUse= 76 1.00D-06 NBFU= 56 20 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5245048. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -263.921241735 A.U. after 16 cycles Convg = 0.7336D-08 -V/T = 2.0086 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 76 NOA= 15 NOB= 15 NVA= 61 NVB= 61 **** Warning!!: The largest alpha MO coefficient is 0.10625899D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=5103267. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5. 12 vectors produced by pass 0 Test12= 6.10D-15 6.67D-09 XBig12= 1.00D+02 7.72D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 6.10D-15 6.67D-09 XBig12= 7.95D+01 2.86D+00. 12 vectors produced by pass 2 Test12= 6.10D-15 6.67D-09 XBig12= 9.35D-01 2.39D-01. 12 vectors produced by pass 3 Test12= 6.10D-15 6.67D-09 XBig12= 1.34D-02 3.04D-02. 12 vectors produced by pass 4 Test12= 6.10D-15 6.67D-09 XBig12= 4.85D-05 1.39D-03. 12 vectors produced by pass 5 Test12= 6.10D-15 6.67D-09 XBig12= 1.13D-07 8.50D-05. 7 vectors produced by pass 6 Test12= 6.10D-15 6.67D-09 XBig12= 1.38D-10 3.01D-06. 2 vectors produced by pass 7 Test12= 6.10D-15 6.67D-09 XBig12= 1.03D-13 7.30D-08. 2 vectors produced by pass 8 Test12= 6.10D-15 6.67D-09 XBig12= 1.04D-14 3.28D-08. Inverted reduced A of dimension 83 with in-core refinement. Isotropic polarizability for W= 0.000000 25.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.79393 -14.54747 -14.50356 -14.47769 -1.35716 Alpha occ. eigenvalues -- -1.13326 -0.97915 -0.68742 -0.57753 -0.57731 Alpha occ. eigenvalues -- -0.50906 -0.47830 -0.45824 -0.36955 -0.29074 Alpha virt. eigenvalues -- -0.13016 -0.04830 0.01666 0.05851 0.07625 Alpha virt. eigenvalues -- 0.08358 0.10339 0.12182 0.13845 0.15522 Alpha virt. eigenvalues -- 0.18165 0.19076 0.20643 0.21132 0.23003 Alpha virt. eigenvalues -- 0.25114 0.30165 0.34181 0.36699 0.39816 Alpha virt. eigenvalues -- 0.58176 0.78291 0.79760 0.80085 0.83010 Alpha virt. eigenvalues -- 0.85043 0.87245 0.90066 0.91900 1.00991 Alpha virt. eigenvalues -- 1.17023 1.26944 1.28805 1.33790 1.35640 Alpha virt. eigenvalues -- 1.44024 1.46956 1.47473 1.52221 1.57701 Alpha virt. eigenvalues -- 1.60933 1.76561 1.76660 1.85016 1.86946 Alpha virt. eigenvalues -- 1.94656 2.02237 2.04212 2.26206 2.32270 Alpha virt. eigenvalues -- 2.41658 2.49017 2.69159 2.79806 2.87129 Alpha virt. eigenvalues -- 3.12771 3.17495 3.64989 3.88305 4.25009 Alpha virt. eigenvalues -- 5.60745 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.191689 -0.148901 0.105700 -0.066514 2 N -0.148901 8.861663 -1.277805 -0.054320 3 N 0.105700 -1.277805 8.633089 0.001628 4 F -0.066514 -0.054320 0.001628 9.193983 Mulliken atomic charges: 1 1 N 0.918026 2 N -0.380637 3 N -0.462611 4 F -0.074778 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.918026 2 N -0.380637 3 N -0.462611 4 F -0.074778 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N 0.502344 2 N 0.073070 3 N -0.277113 4 F -0.298301 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.502344 2 N 0.073070 3 N -0.277113 4 F -0.298301 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 221.5849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1425 Y= 0.0684 Z= 0.0000 Tot= 0.1581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.2422 YY= -24.5890 ZZ= -21.2111 XY= -0.0846 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1053 YY= -2.2416 ZZ= 1.1364 XY= -0.0846 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2033 YYY= -13.1958 ZZZ= 0.0000 XYY= 3.4763 XXY= -0.9814 XXZ= 0.0000 XZZ= 2.1552 YZZ= -3.3703 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.6223 YYYY= -199.4624 ZZZZ= -18.0480 XXXY= 21.1349 XXXZ= 0.0000 YYYX= 25.1192 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.1212 XXZZ= -11.7496 YYZZ= -36.1747 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.7746 N-N= 1.053990099056D+02 E-N=-8.308461974720D+02 KE= 2.616589075766D+02 Symmetry A' KE= 2.480266846020D+02 Symmetry A" KE= 1.363222297457D+01 Exact polarizability: 17.259 -3.839 45.692 0.000 0.000 14.131 Approx polarizability: 23.351 -6.527 111.723 0.000 0.000 18.091 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -392.6463 -223.3929 -0.0013 0.0000 0.0009 70.8208 Low frequencies --- 367.1847 596.2987 750.7104 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 298.9176 544.0399 748.2943 Red. masses -- 15.5848 14.0031 14.6115 Frc consts -- 0.8205 2.4419 4.8205 IR Inten -- 6.8900 2.3343 2.3557 Atom AN X Y Z X Y Z X Y Z 1 7 -0.33 -0.23 0.00 0.00 0.00 0.82 0.80 -0.06 0.00 2 7 -0.29 -0.28 0.00 0.00 0.00 -0.41 -0.29 -0.05 0.00 3 7 0.55 -0.25 0.00 0.00 0.00 -0.41 -0.25 -0.30 0.00 4 9 0.05 0.56 0.00 0.00 0.00 0.00 -0.19 0.29 0.00 4 5 6 A' A' A' Frequencies -- 1084.5447 1385.8519 1718.8091 Red. masses -- 14.1570 15.5832 14.0592 Frc consts -- 9.8111 17.6336 24.4718 IR Inten -- 12.5031 212.4294 131.5772 Atom AN X Y Z X Y Z X Y Z 1 7 -0.14 -0.05 0.00 0.04 -0.29 0.00 -0.06 0.79 0.00 2 7 0.32 0.65 0.00 0.67 -0.28 0.00 0.20 -0.44 0.00 3 7 0.06 -0.65 0.00 0.00 0.27 0.00 0.01 -0.36 0.00 4 9 -0.17 0.04 0.00 -0.52 0.22 0.00 -0.11 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 9 and mass 18.99840 Molecular mass: 61.00763 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 31.96781 318.88210 350.84992 X -0.35019 0.93668 0.00000 Y 0.93668 0.35019 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.70941 0.27162 0.24687 Rotational constants (GHZ): 56.45495 5.65959 5.14391 Zero-point vibrational energy 34574.8 (Joules/Mol) 8.26358 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 430.08 782.75 1076.63 1560.42 1993.93 (Kelvin) 2472.98 Zero-point correction= 0.013169 (Hartree/Particle) Thermal correction to Energy= 0.016747 Thermal correction to Enthalpy= 0.017692 Thermal correction to Gibbs Free Energy= -0.012415 Sum of electronic and zero-point Energies= -263.908073 Sum of electronic and thermal Energies= -263.904494 Sum of electronic and thermal Enthalpies= -263.903550 Sum of electronic and thermal Free Energies= -263.933657 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 10.509 9.968 63.365 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 22.796 Vibrational 8.732 4.007 2.323 Vibration 1 0.692 1.676 1.423 Vibration 2 0.899 1.153 0.557 Q Log10(Q) Ln(Q) Total Bot 0.513439D+06 5.710489 13.148887 Total V=0 0.585770D+12 11.767727 27.096193 Vib (Bot) 0.128050D-05 -5.892621 -13.568262 Vib (Bot) 1 0.636605D+00 -0.196130 -0.451606 Vib (Bot) 2 0.290106D+00 -0.537444 -1.237511 Vib (V=0) 0.146089D+01 0.164617 0.379045 Vib (V=0) 1 0.130949D+01 0.117101 0.269634 Vib (V=0) 2 0.107807D+01 0.032646 0.075169 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187297D+08 7.272531 16.745622 Rotational 0.214081D+05 4.330579 9.971526 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 -0.009639962 0.154746299 2 7 0.000000000 0.110284675 0.022271577 3 7 0.000000000 0.005438785 -0.136077218 4 9 0.000000000 -0.106083498 -0.040940658 ------------------------------------------------------------------- Cartesian Forces: Max 0.154746299 RMS 0.075373799 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 0.11260 Y1 0.00000 0.19346 Z1 0.00000 0.09638 1.05475 X2 -0.01801 0.00000 0.00000 -0.04364 Y2 0.00000 -0.08168 -0.05818 0.00000 0.56113 Z2 0.00000 0.03842 -0.49217 0.00000 0.16419 X3 -0.09032 0.00000 0.00000 0.01308 0.00000 Y3 0.00000 -0.08553 -0.01541 0.00000 0.01821 Z3 0.00000 -0.03352 -0.48244 0.00000 0.04312 X4 -0.00427 0.00000 0.00000 0.04857 0.00000 Y4 0.00000 -0.02625 -0.02279 0.00000 -0.49766 Z4 0.00000 -0.10128 -0.08014 0.00000 -0.14913 Z2 X3 Y3 Z3 X4 Z2 0.63383 X3 0.00000 0.07484 Y3 -0.00095 0.00000 0.06873 Z3 -0.07789 0.00000 0.01015 0.55172 X4 0.00000 0.00240 0.00000 0.00000 -0.04669 Y4 -0.20166 0.00000 -0.00141 -0.01975 0.00000 Z4 -0.06377 0.00000 0.00620 0.00861 0.00000 Y4 Z4 Y4 0.52532 Z4 0.24420 0.13530 ITU= 0 Eigenvalues --- 0.04886 0.15685 0.31176 0.62981 1.15642 Eigenvalues --- 1.57677 Angle between quadratic step and forces= 25.65 degrees. ClnCor: largest displacement from symmetrization is 9.78D-11 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.78D-17 for atom 2. TrRot= 0.000000 -0.002306 0.000570 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 -0.00964 0.00000 -0.07398 -0.07629 -0.07629 Z1 0.19172 0.15475 0.00000 0.10462 0.10519 0.29692 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.11028 0.00000 0.13872 0.13642 0.13642 Z2 -2.13642 0.02227 0.00000 0.04377 0.04434 -2.09208 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00544 0.00000 0.01338 0.01108 0.01108 Z3 2.51986 -0.13608 0.00000 -0.16771 -0.16714 2.35273 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.26567 -0.10608 0.00000 -0.06890 -0.07120 -2.33687 Z4 -2.98352 -0.04094 0.00000 0.01703 0.01760 -2.96592 Item Value Threshold Converged? Maximum Force 0.154746 0.000450 NO RMS Force 0.075374 0.000300 NO Maximum Displacement 0.167137 0.001800 NO RMS Displacement 0.076865 0.001200 NO Predicted change in Energy=-3.134141D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP44|Freq|RB3LYP|6-31+G(d)|F1N3|JA2209|02-Feb-2012|0||# freq b3lyp/6-31+g(d) geom=connectivity||Title Card Required||0,1|N,0. ,0.,0.101455|N,0.,0.,-1.130545|N,0.,0.,1.333455|F,0.,-1.1989404,-1.578 81045||Version=IA32W-G09RevB.01|State=1-A'|HF=-263.9212417|RMSD=7.336e -009|RMSF=7.537e-002|ZeroPoint=0.0131689|Thermal=0.0167475|Dipole=0.,- 0.0560776,0.0269052|DipoleDeriv=0.1412657,0.,0.,0.,-0.0655972,0.063794 1,0.,-0.0948736,1.4313646,-0.1056694,0.,0.,0.,0.8101845,0.8903779,0.,0 .1869959,-0.4853064,-0.0603276,0.,0.,0.,-0.071838,-0.0620693,0.,-0.067 6967,-0.6991729,0.0247314,0.,0.,0.,-0.6727493,-0.8921028,0.,-0.0244257 ,-0.2468853|Polar=14.1310607,0.,17.2590249,0.,3.8385716,45.6923455|PG= CS [SG(F1N3)]|NImag=0||0.11260273,0.,0.19346253,0.,0.09637881,1.054754 79,-0.01800995,0.,0.,-0.04363752,0.,-0.08167694,-0.05817615,0.,0.56113 188,0.,0.03841844,-0.49217253,0.,0.16419136,0.63382511,-0.09031782,0., 0.,0.01308098,0.,0.,0.07483576,0.,-0.08553451,-0.01540780,0.,0.0182082 8,-0.00094932,0.,0.06873434,0.,-0.03351979,-0.48244186,0.,0.04311553,- 0.07788562,0.,0.01015290,0.55171936,-0.00427496,0.,0.,0.04856649,0.,0. ,0.00240108,0.,0.,-0.04669262,0.,-0.02625108,-0.02279487,0.,-0.4976632 2,-0.20166047,0.,-0.00140811,-0.01974864,0.,0.52532241,0.,-0.10127746, -0.08014041,0.,-0.14913074,-0.06376696,0.,0.00620422,0.00860811,0.,0.2 4420398,0.13529925||0.,0.00963996,-0.15474630,0.,-0.11028467,-0.022271 58,0.,-0.00543879,0.13607722,0.,0.10608350,0.04094066|||@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 17:13:53 2012.