Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4896. 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-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\KVM_NH3_Freq_631G.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 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=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 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; ------------- NH3 Frequency ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.1192 H 0. 0.9372 -0.2782 H -0.8116 -0.4686 -0.2782 H 0.8116 -0.4686 -0.2782 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 0.119200 2 1 0 0.000000 0.937200 -0.278200 3 1 0 -0.811600 -0.468600 -0.278200 4 1 0 0.811600 -0.468600 -0.278200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017974 0.000000 3 H 1.017943 1.623259 0.000000 4 H 1.017943 1.623259 1.623200 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.119220 0.000000 2 1 0 -0.937200 -0.278180 0.000000 3 1 0 0.468600 -0.278180 0.811600 4 1 0 0.468600 -0.278180 -0.811600 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7573868 293.7355955 190.3124109 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8947352564 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=993733. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577687216 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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 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. 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 symmetry-blocked form, NReq=970380. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.04D-15 8.33D-09 XBig12= 4.73D+00 1.32D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.04D-15 8.33D-09 XBig12= 3.33D-01 2.77D-01. 12 vectors produced by pass 2 Test12= 1.04D-15 8.33D-09 XBig12= 2.61D-03 1.93D-02. 12 vectors produced by pass 3 Test12= 1.04D-15 8.33D-09 XBig12= 1.35D-06 4.92D-04. 11 vectors produced by pass 4 Test12= 1.04D-15 8.33D-09 XBig12= 3.58D-10 1.05D-05. 4 vectors produced by pass 5 Test12= 1.04D-15 8.33D-09 XBig12= 9.34D-14 1.21D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 63 with 12 vectors. Isotropic polarizability for W= 0.000000 8.57 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. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.30567 -0.84466 -0.45031 -0.45030 -0.25317 Alpha virt. eigenvalues -- 0.07986 0.16923 0.16924 0.67851 0.67852 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87557 0.88554 1.13371 Alpha virt. eigenvalues -- 1.41879 1.41880 1.83056 2.09377 2.24219 Alpha virt. eigenvalues -- 2.24224 2.34646 2.34646 2.79254 2.95073 Alpha virt. eigenvalues -- 2.95077 3.19860 3.42895 3.42900 3.90464 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703084 0.337984 0.337987 0.337987 2 H 0.337984 0.487738 -0.032368 -0.032368 3 H 0.337987 -0.032368 0.487737 -0.032372 4 H 0.337987 -0.032368 -0.032372 0.487737 Mulliken charges: 1 1 N -0.717043 2 H 0.239013 3 H 0.239015 4 H 0.239015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391137 2 H 0.130380 3 H 0.130379 4 H 0.130379 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2368 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.8463 Z= 0.0000 Tot= 1.8463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1589 YY= -8.7225 ZZ= -6.1591 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8546 YY= -1.7090 ZZ= 0.8544 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7689 YYY= -1.6140 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.8495 XXZ= 0.0000 XZZ= 0.7689 YZZ= -0.8494 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7159 YYYY= -9.7127 ZZZZ= -9.7157 XXXY= 0.3115 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2735 XXZZ= -3.2386 YYZZ= -3.2734 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3115 N-N= 1.189473525635D+01 E-N=-1.556690577385D+02 KE= 5.604591885602D+01 Symmetry A' KE= 5.342563442436D+01 Symmetry A" KE= 2.620284431655D+00 Exact polarizability: 9.826 0.000 6.067 0.000 0.000 9.826 Approx polarizability: 11.922 0.000 7.116 0.000 0.000 11.921 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 --- -18.3936 -12.3330 -10.1379 -0.0017 -0.0012 -0.0010 Low frequencies --- 1089.1617 1693.8917 1693.9028 Diagonal vibrational polarizability: 0.1277369 3.3025489 0.1277664 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 -- 1089.1617 1693.8917 1693.9028 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8247 1.7995 1.7995 IR Inten -- 145.4750 13.5595 13.5628 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.12 0.00 0.07 0.00 0.00 0.00 0.00 -0.07 2 1 0.21 -0.53 0.00 0.15 -0.26 0.00 0.00 0.00 0.76 3 1 -0.11 -0.53 -0.18 -0.53 0.13 0.39 -0.39 -0.22 0.08 4 1 -0.11 -0.53 0.18 -0.53 0.13 -0.39 0.39 0.22 0.08 4 5 6 A' A' A" Frequencies -- 3461.5436 3589.9988 3590.2421 Red. masses -- 1.0272 1.0884 1.0883 Frc consts -- 7.2520 8.2643 8.2654 IR Inten -- 1.0576 0.2684 0.2686 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.04 0.00 0.08 0.00 0.00 0.00 0.00 0.08 2 1 0.55 0.18 0.00 -0.75 -0.31 0.00 0.00 0.00 0.02 3 1 -0.27 0.18 -0.47 -0.17 0.15 -0.34 -0.34 0.27 -0.56 4 1 -0.27 0.18 0.47 -0.17 0.15 0.34 0.34 -0.27 -0.56 ------------------- - 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 -- 6.14365 6.14410 9.48305 X 1.00000 0.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09811 14.09707 9.13354 Rotational constants (GHZ): 293.75739 293.73560 190.31241 Zero-point vibrational energy 90430.2 (Joules/Mol) 21.61332 (Kcal/Mol) Vibrational temperatures: 1567.06 2437.13 2437.15 4980.38 5165.20 (Kelvin) 5165.55 Zero-point correction= 0.034443 (Hartree/Particle) Thermal correction to Energy= 0.037306 Thermal correction to Enthalpy= 0.038250 Thermal correction to Gibbs Free Energy= 0.015367 Sum of electronic and zero-point Energies= -56.523326 Sum of electronic and thermal Energies= -56.520463 Sum of electronic and thermal Enthalpies= -56.519519 Sum of electronic and thermal Free Energies= -56.542402 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.410 6.326 48.162 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.646 Vibrational 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.854606D-07 -7.068234 -16.275211 Total V=0 0.594873D+09 8.774424 20.203858 Vib (Bot) 0.144497D-15 -15.840142 -36.473275 Vib (V=0) 0.100581D+01 0.002516 0.005794 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214172D+03 2.330763 5.366779 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000018932 0.000018776 2 1 0.000000000 -0.000008486 -0.000000880 3 1 -0.000017823 -0.000005223 -0.000008948 4 1 0.000017823 -0.000005223 -0.000008948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018932 RMS 0.000011668 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 0.63171 Y1 0.00000 0.63165 Z1 0.00000 0.00004 0.22808 X2 -0.06039 0.00000 0.00000 0.05983 Y2 0.00000 -0.36068 0.11893 0.00000 0.39661 Z2 0.00000 0.17855 -0.07602 0.00000 -0.14161 X3 -0.28566 -0.13007 -0.10303 0.00028 0.00278 Y3 -0.13008 -0.13548 -0.05949 -0.03438 -0.01796 Z3 -0.15466 -0.08930 -0.07603 0.01479 0.01134 X4 -0.28566 0.13007 0.10303 0.00028 -0.00278 Y4 0.13008 -0.13548 -0.05949 0.03438 -0.01796 Z4 0.15466 -0.08930 -0.07603 -0.01479 0.01134 Z2 X3 Y3 Z3 X4 Z2 0.07581 X3 -0.00243 0.31247 Y3 -0.01847 0.14587 0.14404 Z3 0.00010 0.12267 0.07082 0.07582 X4 0.00243 -0.02709 0.01858 0.01721 0.31247 Y4 -0.01847 -0.01858 0.00940 0.00714 -0.14587 Z4 0.00010 -0.01721 0.00714 0.00010 -0.12267 Y4 Z4 Y4 0.14404 Z4 0.07082 0.07582 ITU= 0 Eigenvalues --- 0.09777 0.13741 0.13741 0.55436 0.86394 Eigenvalues --- 0.86404 Angle between quadratic step and forces= 48.42 degrees. ClnCor: largest displacement from symmetrization is 4.44D-15 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. 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 0.00002 0.00000 0.00000 0.00000 0.00000 Z1 0.22526 0.00002 0.00000 0.00005 0.00006 0.22532 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.77105 -0.00001 0.00000 -0.00004 -0.00004 1.77101 Z2 -0.52572 0.00000 0.00000 -0.00004 -0.00002 -0.52574 X3 -1.53370 -0.00002 0.00000 -0.00003 -0.00003 -1.53374 Y3 -0.88553 -0.00001 0.00000 0.00002 0.00002 -0.88550 Z3 -0.52572 -0.00001 0.00000 -0.00004 -0.00002 -0.52574 X4 1.53370 0.00002 0.00000 0.00003 0.00003 1.53374 Y4 -0.88553 -0.00001 0.00000 0.00002 0.00002 -0.88550 Z4 -0.52572 -0.00001 0.00000 -0.00004 -0.00002 -0.52574 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000065 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-1.496298D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RB3LYP|6-31G(d,p)|H3N1|KVM12|27-Fe b-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine||NH3 Frequency||0,1|N,0.,0.,0.1192|H,0.,0.9372,-0.2782|H,-0.8116 ,-0.4686,-0.2782|H,0.8116,-0.4686,-0.2782||Version=EM64W-G09RevD.01|St ate=1-A'|HF=-56.5577687|RMSD=9.253e-009|RMSF=1.167e-005|ZeroPoint=0.03 4443|Thermal=0.037306|Dipole=0.,-0.0000075,-0.72641|DipoleDeriv=-0.308 9246,0.,0.,0.,-0.3089021,0.0000056,0.,-0.0000103,-0.555585,0.1613379,0 .,0.,0.,0.0446083,0.0937651,0.,0.1861192,0.1851938,0.0737933,-0.050537 3,-0.0812058,-0.0505485,0.1321469,-0.0468854,-0.1611831,-0.0930545,0.1 851956,0.0737933,0.0505373,0.0812058,0.0505485,0.1321469,-0.0468854,0. 1611831,-0.0930545,0.1851956|Polar=9.8255269,0.,9.8261824,0.,-0.000038 8,6.0670389|PG=CS [SG(H1N1),X(H2)]|NImag=0||0.63170948,0.,0.63165169,0 .,0.00004167,0.22808060,-0.06038971,0.,0.,0.05982722,0.,-0.36068417,0. 11893291,0.,0.39660599,0.,0.17855192,-0.07602102,0.,-0.14160691,0.0758 1496,-0.28565989,-0.13007401,-0.10303063,0.00028124,0.00278404,-0.0024 2508,0.31246501,-0.13007531,-0.13548376,-0.05948729,-0.03437880,-0.017 96091,-0.01847251,0.14587204,0.14404257,-0.15466353,-0.08929680,-0.076 02979,0.01478570,0.01133700,0.00010303,0.12266677,0.07082463,0.0758223 2,-0.28565989,0.13007401,0.10303063,0.00028124,-0.00278404,0.00242508, -0.02708637,0.01858207,0.01721107,0.31246501,0.13007531,-0.13548376,-0 .05948729,0.03437880,-0.01796091,-0.01847251,-0.01858207,0.00940211,0. 00713517,-0.14587204,0.14404257,0.15466353,-0.08929680,-0.07602979,-0. 01478570,0.01133700,0.00010303,-0.01721107,0.00713517,0.00010444,-0.12 266677,0.07082463,0.07582232||0.,-0.00001893,-0.00001878,0.,0.00000849 ,0.00000088,0.00001782,0.00000522,0.00000895,-0.00001782,0.00000522,0. 00000895|||@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 27 15:59:25 2015.