Entering Link 1 = C:\G09W\l1.exe PID= 1744. 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_ H_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 H 0. -0.93667 -1.48075 N 0. 0. 1.33346 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 1 0 0.000000 -0.936672 -1.480752 4 7 0 0.000000 0.000000 1.333455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.232000 0.000000 3 H 1.838678 1.000000 0.000000 4 N 1.232000 2.464000 2.965994 0.000000 Stoichiometry HN3 Framework group CS[SG(HN3)] 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 0.042576 0.071919 0.000000 2 7 0 0.042576 -1.160081 0.000000 3 1 0 -0.894096 -1.510289 0.000000 4 7 0 0.042576 1.303919 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 619.8516264 11.2255444 11.0258654 Standard basis: 6-31+G(d) (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 15 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. 59 basis functions, 100 primitive gaussians, 59 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.5848183431 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 59 RedAO= T NBF= 44 15 NBsUse= 59 1.00D-06 NBFU= 44 15 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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") 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') 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=2502449. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 5 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -164.772934140 A.U. after 15 cycles Convg = 0.1733D-08 -V/T = 2.0115 Range of M.O.s used for correlation: 1 59 NBasis= 59 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 59 NOA= 11 NOB= 11 NVA= 48 NVB= 48 **** Warning!!: The largest alpha MO coefficient is 0.12494925D+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=2388338. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5. 12 vectors produced by pass 0 Test12= 3.52D-15 6.67D-09 XBig12= 1.04D+02 7.36D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.52D-15 6.67D-09 XBig12= 7.97D+01 3.03D+00. 12 vectors produced by pass 2 Test12= 3.52D-15 6.67D-09 XBig12= 7.11D-01 1.88D-01. 12 vectors produced by pass 3 Test12= 3.52D-15 6.67D-09 XBig12= 3.10D-03 1.40D-02. 12 vectors produced by pass 4 Test12= 3.52D-15 6.67D-09 XBig12= 9.38D-06 9.61D-04. 12 vectors produced by pass 5 Test12= 3.52D-15 6.67D-09 XBig12= 8.98D-09 1.62D-05. 4 vectors produced by pass 6 Test12= 3.52D-15 6.67D-09 XBig12= 6.39D-12 5.67D-07. 1 vectors produced by pass 7 Test12= 3.52D-15 6.67D-09 XBig12= 5.38D-14 1.31D-07. Inverted reduced A of dimension 77 with in-core refinement. Isotropic polarizability for W= 0.000000 24.17 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.54062 -14.44139 -14.41531 -1.13080 -0.97507 Alpha occ. eigenvalues -- -0.65761 -0.50744 -0.50503 -0.47055 -0.33425 Alpha occ. eigenvalues -- -0.28938 Alpha virt. eigenvalues -- -0.07628 -0.03598 0.00808 0.06603 0.08568 Alpha virt. eigenvalues -- 0.09365 0.10284 0.13195 0.14367 0.18196 Alpha virt. eigenvalues -- 0.19065 0.20593 0.21399 0.23291 0.30874 Alpha virt. eigenvalues -- 0.34614 0.60059 0.80190 0.82068 0.82453 Alpha virt. eigenvalues -- 0.87079 0.87329 0.87700 0.89965 0.93329 Alpha virt. eigenvalues -- 0.94627 1.00934 1.18408 1.34456 1.36894 Alpha virt. eigenvalues -- 1.39659 1.41736 1.46768 1.52810 1.66029 Alpha virt. eigenvalues -- 1.83273 1.93231 1.99451 2.02086 2.31834 Alpha virt. eigenvalues -- 2.42117 2.70240 2.80004 2.80560 3.12313 Alpha virt. eigenvalues -- 3.64315 3.78523 4.20616 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.037544 -0.327921 0.075392 0.202035 2 N -0.327921 9.421037 0.109856 -1.330930 3 H 0.075392 0.109856 0.391336 0.030773 4 N 0.202035 -1.330930 0.030773 8.631673 Mulliken atomic charges: 1 1 N 1.012950 2 N -0.872041 3 H 0.392643 4 N -0.533552 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.012950 2 N -0.479398 4 N -0.533552 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N 0.728127 2 N -0.667296 3 H 0.302260 4 N -0.363090 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.728127 2 N -0.365036 3 H 0.000000 4 N -0.363090 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 126.6562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7378 Y= -1.2551 Z= 0.0000 Tot= 2.1437 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5384 YY= -19.5886 ZZ= -17.6638 XY= 2.8602 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0585 YY= -1.9917 ZZ= -0.0669 XY= 2.8602 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5606 YYY= -5.6144 ZZZ= 0.0000 XYY= -5.2987 XXY= -1.9994 XXZ= 0.0000 XZZ= -0.4983 YZZ= -0.1526 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.3439 YYYY= -134.5251 ZZZZ= -16.9366 XXXY= 0.8332 XXXZ= 0.0000 YYYX= 5.6637 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.3654 XXZZ= -5.7626 YYZZ= -26.7430 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3367 N-N= 5.958481834306D+01 E-N=-5.029358631340D+02 KE= 1.628944186281D+02 Symmetry A' KE= 1.560818474979D+02 Symmetry A" KE= 6.812571130199D+00 Exact polarizability: 13.773 1.000 45.589 0.000 0.000 13.143 Approx polarizability: 17.829 0.324 116.124 0.000 0.000 16.226 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 --- -569.2327 -0.0012 -0.0011 0.0006 83.8223 179.8369 Low frequencies --- 596.4514 687.6991 1073.9750 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 -- 558.4175 652.0679 1073.9593 Red. masses -- 3.7179 14.0031 1.7636 Frc consts -- 0.6831 3.5080 1.1985 IR Inten -- 42.0447 5.7391 195.5062 Atom AN X Y Z X Y Z X Y Z 1 7 0.38 -0.01 0.00 0.00 0.00 0.82 -0.12 0.04 0.00 2 7 -0.13 -0.04 0.00 0.00 0.00 -0.41 0.11 -0.16 0.00 3 1 -0.45 0.77 0.00 0.00 0.00 0.00 -0.34 0.91 0.00 4 7 -0.21 0.00 0.00 0.00 0.00 -0.41 0.03 0.06 0.00 4 5 6 A' A' A' Frequencies -- 1131.4470 1814.9078 3738.4058 Red. masses -- 5.0268 8.0430 1.0741 Frc consts -- 3.7915 15.6091 8.8442 IR Inten -- 20.7702 373.0973 57.6934 Atom AN X Y Z X Y Z X Y Z 1 7 -0.07 0.07 0.00 0.06 0.61 0.00 0.00 0.00 0.00 2 7 0.07 0.31 0.00 -0.06 -0.32 0.00 0.06 0.03 0.00 3 1 -0.12 0.82 0.00 0.08 -0.67 0.00 -0.92 -0.38 0.00 4 7 0.01 -0.44 0.00 -0.01 -0.24 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 4 has atomic number 7 and mass 14.00307 Molecular mass: 43.01705 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2.91157 160.77093 163.68250 X 0.03301 0.99945 0.00000 Y 0.99945 -0.03301 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 29.74815 0.53874 0.52916 Rotational constants (GHZ): 619.85163 11.22554 11.02587 Zero-point vibrational energy 53647.8 (Joules/Mol) 12.82212 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 803.44 938.18 1545.19 1627.90 2611.24 (Kelvin) 5378.73 Zero-point correction= 0.020433 (Hartree/Particle) Thermal correction to Energy= 0.023635 Thermal correction to Enthalpy= 0.024579 Thermal correction to Gibbs Free Energy= -0.002600 Sum of electronic and zero-point Energies= -164.752501 Sum of electronic and thermal Energies= -164.749299 Sum of electronic and thermal Enthalpies= -164.748355 Sum of electronic and thermal Free Energies= -164.775535 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.831 8.588 57.204 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.204 Rotational 0.889 2.981 18.978 Vibrational 13.054 2.626 1.022 Vibration 1 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.157069D+02 1.196090 2.754099 Total V=0 0.393333D+11 10.594760 24.395337 Vib (Bot) 0.452022D-09 -9.344841 -21.517291 Vib (Bot) 1 0.278755D+00 -0.554777 -1.277420 Vib (V=0) 0.113196D+01 0.053829 0.123946 Vib (V=0) 1 0.107245D+01 0.030379 0.069950 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.110896D+08 7.044916 16.221519 Rotational 0.313339D+04 3.496015 8.049872 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 -0.013745727 0.149581256 2 7 0.000000000 0.025745300 0.011261426 3 1 0.000000000 -0.019633213 -0.009333691 4 7 0.000000000 0.007633641 -0.151508991 ------------------------------------------------------------------- Cartesian Forces: Max 0.151508991 RMS 0.062475972 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 0.15663 Y1 0.00000 0.17835 Z1 0.00000 0.08369 1.14920 X2 -0.03730 0.00000 0.00000 0.00446 Y2 0.00000 -0.07688 -0.07528 0.00000 0.48844 Z2 0.00000 -0.01348 -0.58415 0.00000 0.19211 X3 -0.00777 0.00000 0.00000 0.01454 0.00000 Y3 0.00000 0.00145 0.00879 0.00000 -0.43131 Z3 0.00000 -0.04785 -0.06936 0.00000 -0.11843 X4 -0.11156 0.00000 0.00000 0.01830 0.00000 Y4 0.00000 -0.10292 -0.01719 0.00000 0.01975 Z4 0.00000 -0.02235 -0.49570 0.00000 0.00161 Z2 X3 Y3 Z3 X4 Z2 0.71003 X3 0.00000 -0.01108 Y3 -0.18299 0.00000 0.42984 Z3 -0.04753 0.00000 0.16400 0.10708 X4 0.00000 0.00431 0.00000 0.00000 0.08895 Y4 0.00437 0.00000 0.00003 0.00228 0.00000 Z4 -0.07835 0.00000 0.01021 0.00982 0.00000 Y4 Z4 Y4 0.08315 Z4 0.01054 0.56424 ITU= 0 Eigenvalues --- 0.05135 0.22532 0.25619 0.58572 0.93302 Eigenvalues --- 1.71770 Angle between quadratic step and forces= 32.21 degrees. ClnCor: largest displacement from symmetrization is 5.60D-11 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.39D-17 for atom 4. TrRot= 0.000000 -0.003593 0.000407 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 -0.01375 0.00000 -0.09506 -0.09865 -0.09865 Z1 0.19172 0.14958 0.00000 0.10184 0.10225 0.29397 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.02575 0.00000 0.03718 0.03359 0.03359 Z2 -2.13642 0.01126 0.00000 0.07362 0.07403 -2.06239 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.77005 -0.01963 0.00000 0.02311 0.01951 -1.75054 Z3 -2.79822 -0.00933 0.00000 -0.00262 -0.00221 -2.80043 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00763 0.00000 0.04915 0.04555 0.04555 Z4 2.51986 -0.15151 0.00000 -0.17447 -0.17407 2.34580 Item Value Threshold Converged? Maximum Force 0.151509 0.000450 NO RMS Force 0.062476 0.000300 NO Maximum Displacement 0.174066 0.001800 NO RMS Displacement 0.070448 0.001200 NO Predicted change in Energy=-2.235346D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP44|Freq|RB3LYP|6-31+G(d)|H1N3|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|H,0.,-0.93667219,-1.48075238|N,0.,0.,1. 333455||Version=IA32W-G09RevB.01|State=1-A'|HF=-164.7729341|RMSD=1.733 e-009|RMSF=6.248e-002|ZeroPoint=0.0204334|Thermal=0.0236347|Dipole=0., -0.6837218,-0.4937831|DipoleDeriv=0.1056828,0.,0.,0.,-0.0055917,0.1352 281,0.,0.0004184,2.084289,-0.3879445,0.,0.,0.,-0.0326859,-0.0650152,0. ,-0.076138,-1.5812591,0.3862428,0.,0.,0.,0.1507357,-0.0077951,0.,0.080 5348,0.3698016,-0.1039812,0.,0.,0.,-0.1124582,-0.0624178,0.,-0.0048152 ,-0.8728314|Polar=13.1428162,0.,13.7734022,0.,1.0001596,45.5888544|PG= CS [SG(H1N3)]|NImag=0||0.15662653,0.,0.17835254,0.,0.08368869,1.149204 98,-0.03729754,0.,0.,0.00445776,0.,-0.07687717,-0.07528415,0.,0.488444 27,0.,-0.01348463,-0.58414570,0.,0.19210832,0.71003253,-0.00777235,0., 0.,0.01454157,0.,0.,-0.01108241,0.,0.00144695,0.00878911,0.,-0.4313137 1,-0.18299308,0.,0.42983738,0.,-0.04785360,-0.06936020,0.,-0.11842921, -0.04753229,0.,0.16399859,0.10707586,-0.11155664,0.,0.,0.01829820,0.,0 .,0.00431319,0.,0.,0.08894524,0.,-0.10292232,-0.01719365,0.,0.01974660 ,0.00436938,0.,0.00002938,0.00228422,0.,0.08314635,0.,-0.02235046,-0.4 9569908,0.,0.00160504,-0.07835454,0.,0.01020538,0.00981663,0.,0.010540 05,0.56423700||0.,0.01374573,-0.14958126,0.,-0.02574530,-0.01126143,0. ,0.01963321,0.00933369,0.,-0.00763364,0.15150899|||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 17:09:35 2012.