Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5084. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\rj1011\Chemistry\Year 3\Computing Labs\Inorganic\Day 3 - M Os\NH3Freq.chk Default route: MaxDisk=10GB --------------------------------------------- # freq hf/6-31g(d,p) nosymm geom=connectivity --------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4,31=1/2; 11/6=3,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------- NH3Freq ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.25222 -0.80331 0.00006 H 0.11138 -1.73557 -0.00007 H 0.1114 -0.33708 0.80735 H 0.11141 -0.33717 -0.80734 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 -0.252224 -0.803314 0.000061 2 1 0 0.111381 -1.735574 -0.000072 3 1 0 0.111398 -0.337075 0.807351 4 1 0 0.111412 -0.337165 -0.807340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000658 0.000000 3 H 1.000658 1.614847 0.000000 4 H 1.000711 1.614692 1.614691 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 307.6875524 307.6242419 192.3202730 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0883636187 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.14D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=960784. 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. SCF Done: E(RHF) = -56.1955445443 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=945451. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 4.17D-15 3.33D-08 XBig12= 1.75D+00 6.81D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.17D-15 3.33D-08 XBig12= 6.41D-02 1.52D-01. 3 vectors produced by pass 2 Test12= 4.17D-15 3.33D-08 XBig12= 6.82D-03 3.94D-02. 3 vectors produced by pass 3 Test12= 4.17D-15 3.33D-08 XBig12= 3.63D-04 7.63D-03. 3 vectors produced by pass 4 Test12= 4.17D-15 3.33D-08 XBig12= 5.50D-06 1.29D-03. 3 vectors produced by pass 5 Test12= 4.17D-15 3.33D-08 XBig12= 4.60D-08 6.58D-05. 3 vectors produced by pass 6 Test12= 4.17D-15 3.33D-08 XBig12= 1.24D-10 3.92D-06. 3 vectors produced by pass 7 Test12= 4.17D-15 3.33D-08 XBig12= 6.82D-13 3.49D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 24 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 465 ScalPx= 1.00D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=945543. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 15. Will reuse 3 saved solutions. 9 vectors produced by pass 0 Test12= 8.33D-16 6.67D-09 XBig12= 3.22D-02 8.09D-02. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 8.33D-16 6.67D-09 XBig12= 2.15D-03 2.43D-02. 9 vectors produced by pass 2 Test12= 8.33D-16 6.67D-09 XBig12= 8.64D-05 4.87D-03. 9 vectors produced by pass 3 Test12= 8.33D-16 6.67D-09 XBig12= 1.40D-06 4.78D-04. 9 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 4.79D-09 2.65D-05. 9 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 1.85D-11 1.43D-06. 4 vectors produced by pass 6 Test12= 8.33D-16 6.67D-09 XBig12= 5.65D-14 8.89D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 58 with 9 vectors. Isotropic polarizability for W= 0.000000 7.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.53375 -1.13962 -0.62600 -0.62593 -0.41835 Alpha virt. eigenvalues -- 0.22434 0.32588 0.32589 0.89443 0.89450 Alpha virt. eigenvalues -- 0.96319 1.15937 1.16517 1.16520 1.34551 Alpha virt. eigenvalues -- 1.69630 1.69638 2.16847 2.40032 2.55625 Alpha virt. eigenvalues -- 2.55635 2.72640 2.72658 3.10200 3.33759 Alpha virt. eigenvalues -- 3.33766 3.63845 3.83422 3.83423 4.33650 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.717969 0.358078 0.358078 0.358070 2 H 0.358078 0.435673 -0.028904 -0.028922 3 H 0.358078 -0.028904 0.435673 -0.028922 4 H 0.358070 -0.028922 -0.028922 0.435726 Mulliken charges: 1 1 N -0.792196 2 H 0.264074 3 H 0.264074 4 H 0.264048 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.486054 2 H 0.162035 3 H 0.162034 4 H 0.161985 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 49.9909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8385 Y= 0.0001 Z= -0.0002 Tot= 1.8385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3478 YY= -6.0275 ZZ= -6.0278 XY= -1.4768 XZ= 0.0000 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2134 YY= 1.1069 ZZ= 1.1065 XY= -1.4768 XZ= 0.0000 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.5876 YYY= 13.6472 ZZZ= -0.0008 XYY= 2.9642 XXY= 7.5091 XXZ= -0.0004 XZZ= 1.7779 YZZ= 5.7205 YYZ= -0.0010 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.6184 YYYY= -29.6592 ZZZZ= -9.1450 XXXY= -4.4886 XXXZ= 0.0004 YYYX= -5.4367 YYYZ= 0.0018 ZZZX= 0.0003 ZZZY= 0.0007 XXYY= -9.6087 XXZZ= -3.5766 YYZZ= -8.3490 XXYZ= 0.0003 YYXZ= 0.0001 ZZXY= -1.2290 N-N= 1.208836361871D+01 E-N=-1.559889591662D+02 KE= 5.610845446469D+01 Exact polarizability: 5.504 0.000 9.189 -0.001 0.000 9.189 Approx polarizability: 4.577 0.000 7.389 0.000 0.000 7.389 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -52.9978 -51.3788 -49.1761 -0.0015 -0.0013 -0.0010 Low frequencies --- 1141.4451 1810.4320 1810.6380 Diagonal vibrational polarizability: 4.4868153 0.1715127 0.1715507 Diagonal vibrational hyperpolarizability: 26.0324025 1.7206382 -0.0000677 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 -- 1141.4449 1810.4320 1810.6380 Red. masses -- 1.1819 1.0671 1.0671 Frc consts -- 0.9072 2.0608 2.0612 IR Inten -- 217.2134 20.7294 20.7230 Raman Activ -- 8.7573 9.9382 9.9424 Depolar (P) -- 0.1327 0.7500 0.7500 Depolar (U) -- 0.2344 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 0.03 -0.06 0.00 0.06 0.03 2 1 -0.54 -0.20 0.00 0.12 0.07 0.66 0.21 0.12 -0.38 3 1 -0.54 0.10 0.18 0.12 -0.61 0.27 -0.21 -0.27 0.30 4 1 -0.54 0.10 -0.18 -0.24 0.07 -0.12 0.00 -0.66 -0.38 4 5 6 A A A Frequencies -- 3706.6582 3843.8300 3844.3636 Red. masses -- 1.0258 1.0910 1.0910 Frc consts -- 8.3040 9.4974 9.5003 IR Inten -- 0.1501 0.7529 0.7615 Raman Activ -- 118.2017 55.8959 55.8634 Depolar (P) -- 0.0710 0.7500 0.7500 Depolar (U) -- 0.1326 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.00 0.00 0.00 -0.04 0.07 0.00 0.07 0.04 2 1 0.17 -0.55 0.00 -0.15 0.38 0.02 0.25 -0.66 0.01 3 1 0.17 0.27 0.48 -0.14 -0.20 -0.32 -0.25 -0.32 -0.58 4 1 0.17 0.28 -0.48 0.29 0.38 -0.66 0.00 0.02 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.86550 5.86671 9.38404 X 0.00001 -0.00011 1.00000 Y 0.86702 -0.49827 -0.00006 Z 0.49827 0.86702 0.00009 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.76666 14.76362 9.22991 Rotational constants (GHZ): 307.68755 307.62424 192.32027 Zero-point vibrational energy 96642.5 (Joules/Mol) 23.09812 (Kcal/Mol) Vibrational temperatures: 1642.28 2604.80 2605.10 5333.05 5530.41 (Kelvin) 5531.17 Zero-point correction= 0.036809 (Hartree/Particle) Thermal correction to Energy= 0.039666 Thermal correction to Enthalpy= 0.040610 Thermal correction to Gibbs Free Energy= 0.017783 Sum of electronic and zero-point Energies= -56.158735 Sum of electronic and thermal Energies= -56.155879 Sum of electronic and thermal Enthalpies= -56.154935 Sum of electronic and thermal Free Energies= -56.177762 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 24.891 6.257 48.043 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.543 Vibrational 23.113 0.295 0.059 Q Log10(Q) Ln(Q) Total Bot 0.661338D-08 -8.179576 -18.834171 Total V=0 0.564208D+09 8.751440 20.150934 Vib (Bot) 0.117730D-16 -16.929113 -38.980722 Vib (V=0) 0.100439D+01 0.001903 0.004383 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.203419D+03 2.308391 5.315267 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000156863 0.000039005 -0.000067717 2 1 0.000062432 -0.000189774 0.000024872 3 1 0.000062472 0.000073392 0.000177018 4 1 0.000031959 0.000077376 -0.000134173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189774 RMS 0.000106802 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 0.24717 Y1 -0.00002 0.74746 Z1 0.00005 0.00015 0.74728 X2 -0.08239 0.19442 0.00001 0.07794 Y2 0.13268 -0.42483 -0.00005 -0.15471 0.46133 Z2 0.00001 -0.00005 -0.07347 -0.00002 0.00004 X3 -0.08239 -0.09722 -0.16837 0.00222 0.01101 Y3 -0.06635 -0.16135 -0.15217 -0.01986 -0.01824 Z3 -0.11491 -0.15217 -0.33694 -0.00125 0.00347 X4 -0.08239 -0.09717 0.16831 0.00223 0.01102 Y4 -0.06631 -0.16128 0.15206 -0.01985 -0.01826 Z4 0.11485 0.15206 -0.33687 0.00126 -0.00346 Z2 X3 Y3 Z3 X4 Z2 0.06919 X3 0.01657 0.07795 Y3 -0.03877 0.07737 0.16726 Z3 0.00214 0.13398 0.16982 0.36326 X4 -0.01656 0.00223 0.00883 -0.01782 0.07794 Y4 0.03878 0.00883 0.01233 -0.02112 0.07732 Z4 0.00213 0.01782 0.02112 -0.02845 -0.13392 Y4 Z4 Y4 0.16721 Z4 -0.16972 0.36319 ITU= 0 Eigenvalues --- 0.10881 0.15796 0.15798 0.62733 1.00640 Eigenvalues --- 1.00679 Angle between quadratic step and forces= 30.54 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000018 -0.000031 -0.000004 -0.000013 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.47663 -0.00016 0.00000 -0.00003 -0.00004 -0.47667 Y1 -1.51804 0.00004 0.00000 0.00004 0.00006 -1.51798 Z1 0.00012 -0.00007 0.00000 -0.00007 -0.00011 0.00000 X2 0.21048 0.00006 0.00000 0.00005 0.00003 0.21051 Y2 -3.27976 -0.00019 0.00000 -0.00034 -0.00033 -3.28009 Z2 -0.00014 0.00002 0.00000 0.00016 0.00014 0.00000 X3 0.21051 0.00006 0.00000 0.00005 0.00003 0.21054 Y3 -0.63698 0.00007 0.00000 0.00003 0.00005 -0.63693 Z3 1.52567 0.00018 0.00000 0.00038 0.00035 1.52602 X4 0.21054 0.00003 0.00000 -0.00003 -0.00002 0.21052 Y4 -0.63715 0.00008 0.00000 0.00020 0.00022 -0.63693 Z4 -1.52565 -0.00013 0.00000 -0.00035 -0.00037 -1.52603 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.000375 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-1.084710D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RHF|6-31G(d,p)|H3N1|RJ1011|27-Feb- 2014|0||# freq hf/6-31g(d,p) nosymm geom=connectivity||NH3Freq||0,1|N, -0.252224,-0.803314,0.000061|H,0.111381,-1.735574,-0.000072|H,0.111398 ,-0.337075,0.807351|H,0.111412,-0.337165,-0.80734||Version=EM64W-G09Re vD.01|HF=-56.1955445|RMSD=2.454e-009|RMSF=1.068e-004|ZeroPoint=0.03680 92|Thermal=0.0396656|Dipole=0.7233358,0.0000314,-0.0000693|DipoleDeriv =-0.7099904,0.0000196,-0.0000271,0.0000058,-0.3741089,-0.0000401,-0.00 00029,-0.0000401,-0.3740628,0.2366762,0.1764295,-0.0000117,0.0824606,0 .070937,0.0000148,0.0000019,-0.0000171,0.1784906,0.2366715,-0.0882067, -0.1528006,-0.0412341,0.1516033,-0.0465855,-0.0714143,-0.0465544,0.097 8287,0.2366428,-0.0882425,0.1528394,-0.0412323,0.1515686,0.0466108,0.0 714152,0.0466116,0.0977435|Polar=5.5036971,0.0003647,9.1889557,-0.0005 535,0.00017,9.1887532|PolarDeriv=-4.8349944,-0.0005194,-4.691454,0.000 8164,-0.0003158,-4.691173,-0.0000447,-4.0748721,3.6335784,0.000039,0.0 010623,-3.6348957,0.0000071,0.000039,0.0002572,-4.0750046,-3.6353687,0 .0023887,1.6115197,-2.4538607,2.5089175,-0.0001858,0.0002469,0.6187125 ,-0.2898858,1.7973814,-7.6131693,-0.0000378,-0.0006665,-0.081134,-0.00 00482,0.0001147,-0.0006342,0.9190495,-1.3428319,-0.0006023,1.6116143,1 .227116,1.0914823,2.1250545,0.8186215,2.036198,0.1450051,1.1387009,1.9 899539,0.3804445,2.2123421,1.8581654,0.2510543,0.380301,1.1197052,1.57 78436,2.4890469,5.5430536,1.6118604,1.2272642,1.0910542,-2.1256851,-0. 8185525,2.0362625,0.1449255,1.1387898,1.9896369,-0.3804457,-2.2127379, 1.8578643,-0.2510132,-0.3804547,-1.1193283,1.5781115,2.4891538,-5.5448 401|HyperPolar=4.0167475,0.0005928,15.3173925,-22.1033367,-0.0004628,0 .000644,-0.0021093,15.3171721,22.1074874,-0.0063697|PG=C01 [X(H3N1)]|N Imag=0||0.24717440,-0.00002465,0.74745738,0.00005379,0.00015402,0.7472 7970,-0.08238838,0.19441575,0.00000976,0.07794324,0.13268210,-0.424827 28,-0.00004979,-0.15471162,0.46132616,0.00000805,-0.00005076,-0.073467 04,-0.00001520,0.00003995,0.06919376,-0.08239439,-0.09721958,-0.168369 75,0.00221881,0.01101396,0.01656781,0.07794889,-0.06635125,-0.16134793 ,-0.15216569,-0.01985590,-0.01824088,-0.03877280,0.07737260,0.16725893 ,-0.11490770,-0.15216535,-0.33694087,-0.00125439,0.00347325,0.00213914 ,0.13398288,0.16981540,0.36325586,-0.08239164,-0.09717151,0.16830620,0 .00222634,0.01101556,-0.01656066,0.00222669,0.00883455,-0.01782080,0.0 7793861,-0.06630619,-0.16128217,0.15206145,-0.01984823,-0.01825800,0.0 3878360,0.00883302,0.01232988,-0.02112329,0.07732140,0.16721029,0.1148 4587,0.15206209,-0.33687180,0.00125983,-0.00346341,0.00213414,0.017819 06,0.02112308,-0.02845413,-0.13392475,-0.16972176,0.36319179||0.000156 86,-0.00003900,0.00006772,-0.00006243,0.00018977,-0.00002487,-0.000062 47,-0.00007339,-0.00017702,-0.00003196,-0.00007738,0.00013417|||@ "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 12:59:20 2014.