Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/101922/Gau-32578.inp" -scrdir="/home/scan-user-1/run/101922/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 32579. 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. 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 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: ES64L-G09RevD.01 24-Apr-2013 13-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8276196.cx1b/rwf ----------------------------------------------------------------- # 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. 0.11924 H 0. 0.93716 -0.27823 H -0.8116 -0.46858 -0.27823 H 0.8116 -0.46858 -0.27823 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 0.119240 2 1 0 0.000000 0.937155 -0.278228 3 1 0 -0.811600 -0.468578 -0.278228 4 1 0 0.811600 -0.468578 -0.278228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017959 0.000000 3 H 1.017959 1.623200 0.000000 4 H 1.017959 1.623200 1.623200 0.000000 Stoichiometry H3N Framework group C3[C3(N),X(H3)] Deg. of freedom 2 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119240 2 1 0 0.000000 0.937155 -0.278228 3 1 0 -0.811600 -0.468578 -0.278228 4 1 0 0.811600 -0.468578 -0.278228 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7343702 293.7343702 190.3215001 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 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 11.8946948395 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 2.18D-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=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) (E) (E) (A) Virtual (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=992452. 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) = -56.5577687225 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 canonical form, NReq=969107. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 4.73D+00 1.32D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.39D-15 1.11D-08 XBig12= 3.59D-01 3.00D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.20D-03 1.99D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.38D-06 7.56D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.20D-09 1.25D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.54D-13 2.11D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 49 with 9 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) (E) (E) (A) Virtual (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30568 -0.84467 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88556 1.13374 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83049 2.09380 2.24226 Alpha virt. eigenvalues -- 2.24226 2.34639 2.34639 2.79263 2.95070 Alpha virt. eigenvalues -- 2.95070 3.19856 3.42899 3.42899 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703097 0.337976 0.337976 0.337976 2 H 0.337976 0.487757 -0.032370 -0.032370 3 H 0.337976 -0.032370 0.487757 -0.032370 4 H 0.337976 -0.032370 -0.032370 0.487757 Mulliken charges: 1 1 N -0.717024 2 H 0.239008 3 H 0.239008 4 H 0.239008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391069 2 H 0.130356 3 H 0.130356 4 H 0.130356 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8466 Tot= 1.8466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1592 YY= -6.1592 ZZ= -8.7224 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8544 YY= 0.8544 ZZ= -1.7088 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7688 ZZZ= -1.6141 XYY= 0.0000 XXY= -0.7688 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7160 YYYY= -9.7160 ZZZZ= -9.7131 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2735 YYZZ= -3.2735 XXYZ= 0.3115 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189469483948D+01 E-N=-1.556689568176D+02 KE= 5.604592505654D+01 Exact polarizability: 9.826 0.000 9.826 0.000 0.000 6.068 Approx polarizability: 11.922 0.000 11.922 0.000 0.000 7.117 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 --- -14.0592 -12.4958 -12.4955 -0.0008 0.0005 0.0069 Low frequencies --- 1089.3915 1693.9174 1693.9174 Diagonal vibrational polarizability: 0.1277036 0.1277040 3.2997391 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 E E Frequencies -- 1089.3915 1693.9174 1693.9174 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8251 1.7995 1.7995 IR Inten -- 145.4123 13.5560 13.5561 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 -0.21 -0.53 0.76 0.00 0.00 0.00 0.15 0.26 3 1 0.18 0.11 -0.53 0.08 -0.39 0.22 0.39 -0.53 -0.13 4 1 -0.18 0.11 -0.53 0.08 0.39 -0.22 -0.39 -0.53 -0.13 4 5 6 A E E Frequencies -- 3461.5113 3590.0492 3590.0492 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2519 8.2645 8.2645 IR Inten -- 1.0596 0.2702 0.2702 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.08 0.00 2 1 0.00 0.55 -0.18 0.02 0.00 0.00 0.00 -0.75 0.31 3 1 -0.47 -0.27 -0.18 -0.56 -0.34 -0.27 -0.34 -0.17 -0.15 4 1 0.47 -0.27 -0.18 -0.56 0.34 0.27 0.34 -0.17 -0.15 ------------------- - 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 -- 6.14413 6.14413 9.48259 X -0.64157 0.76706 0.00000 Y 0.76706 0.64157 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09701 14.09701 9.13398 Rotational constants (GHZ): 293.73437 293.73437 190.32150 Zero-point vibrational energy 90430.7 (Joules/Mol) 21.61346 (Kcal/Mol) Vibrational temperatures: 1567.39 2437.17 2437.17 4980.34 5165.27 (Kelvin) 5165.27 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= 0.016404 Sum of electronic and zero-point Energies= -56.523325 Sum of electronic and thermal Energies= -56.520463 Sum of electronic and thermal Enthalpies= -56.519518 Sum of electronic and thermal Free Energies= -56.541364 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.410 6.326 45.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.633 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.284806D-07 -7.545450 -17.374042 Total V=0 0.198293D+09 8.297308 19.105257 Vib (Bot) 0.144463D-15 -15.840244 -36.473511 Vib (V=0) 0.100580D+01 0.002514 0.005788 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713919D+02 1.853649 4.268184 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000001 0.000004497 2 1 0.000000011 0.000011177 -0.000001501 3 1 -0.000009684 -0.000005580 -0.000001498 4 1 0.000009674 -0.000005598 -0.000001498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011177 RMS 0.000005786 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 0.63162 Y1 0.00000 0.63162 Z1 0.00000 0.00000 0.22815 X2 -0.06038 0.00000 0.00000 0.05982 Y2 0.00000 -0.36070 0.11897 0.00000 0.39663 Z2 0.00000 0.17859 -0.07605 0.00000 -0.14164 X3 -0.28563 -0.13004 -0.10303 0.00028 0.00278 Y3 -0.13004 -0.13546 -0.05948 -0.03438 -0.01797 Z3 -0.15466 -0.08929 -0.07605 0.01479 0.01134 X4 -0.28562 0.13005 0.10303 0.00028 -0.00278 Y4 0.13005 -0.13546 -0.05948 0.03438 -0.01797 Z4 0.15466 -0.08930 -0.07605 -0.01479 0.01134 Z2 X3 Y3 Z3 X4 Z2 0.07584 X3 -0.00243 0.31243 Y3 -0.01847 0.14584 0.14402 Z3 0.00011 0.12267 0.07082 0.07584 X4 0.00243 -0.02709 0.01858 0.01721 0.31243 Y4 -0.01847 -0.01858 0.00940 0.00714 -0.14585 Z4 0.00011 -0.01721 0.00714 0.00011 -0.12267 Y4 Z4 Y4 0.14403 Z4 0.07082 0.07584 ITU= 0 Eigenvalues --- 0.09781 0.13741 0.13741 0.55438 0.86393 Eigenvalues --- 0.86393 Angle between quadratic step and forces= 44.68 degrees. ClnCor: largest displacement from symmetrization is 1.91D-09 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.48D-16 for atom 4. TrRot= 0.000000 0.000000 -0.000009 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 0.22533 0.00000 0.00000 -0.00002 -0.00003 0.22530 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.77097 0.00001 0.00000 0.00004 0.00004 1.77101 Z2 -0.52577 0.00000 0.00000 0.00002 0.00001 -0.52576 X3 -1.53370 -0.00001 0.00000 -0.00003 -0.00003 -1.53374 Y3 -0.88548 -0.00001 0.00000 -0.00002 -0.00002 -0.88550 Z3 -0.52577 0.00000 0.00000 0.00002 0.00001 -0.52576 X4 1.53370 0.00001 0.00000 0.00003 0.00003 1.53374 Y4 -0.88548 -0.00001 0.00000 -0.00002 -0.00002 -0.88550 Z4 -0.52577 0.00000 0.00000 0.00002 0.00001 -0.52576 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-5.673818D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-3\Freq\RB3LYP\6-31G(d,p)\H3N1\SCAN-USER-1\13-Nov-20 14\0\\# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafin e\\NH3_frequency\\0,1\N,0.,-0.0000001,0.11924\H,0.,0.937155,-0.278228\ H,-0.8116001239,-0.46857765,-0.278228\H,0.8116001239,-0.46857765,-0.27 8228\\Version=ES64L-G09RevD.01\State=1-A\HF=-56.5577687\RMSD=9.300e-09 \RMSF=5.786e-06\ZeroPoint=0.0344432\Thermal=0.0373062\Dipole=0.,0.,-0. 7264932\DipoleDeriv=-0.3088869,0.,0.,0.,-0.3088881,0.0000009,0.,0.0000 013,-0.5554315,0.1613337,0.,0.,0.,0.0445919,0.0937786,0.0000001,0.1861 446,0.1851438,0.073777,-0.050551,-0.0812151,-0.0505509,0.1321481,-0.04 68895,-0.1612064,-0.0930725,0.1851438,0.073777,0.050551,0.0812151,0.05 05508,0.1321482,-0.0468895,0.1612063,-0.0930728,0.1851438\Polar=9.8259 947,0.,9.8259904,0.,0.0000049,6.0677897\PG=C03 [C3(N1),X(H3)]\NImag=0\ \0.63162466,0.,0.63162476,0.,-0.00000006,0.22815468,-0.06038008,-0.000 00370,0.00000059,0.05982197,-0.00000370,-0.36070320,0.11896563,0.00000 365,0.39663400,0.00000049,0.17858956,-0.07605159,-0.00000071,-0.141641 90,0.07584092,-0.28562556,-0.13004180,-0.10302756,0.00027910,0.0027811 6,-0.00242614,0.31243415,-0.13004185,-0.13545761,-0.05948229,-0.034381 44,-0.01796545,-0.01847370,0.14584206,0.14402181,-0.15466332,-0.089294 34,-0.07605156,0.01478575,0.01133828,0.00010534,0.12266584,0.07082033, 0.07584091,-0.28561915,0.13004551,0.10302697,0.00027901,-0.00278111,0. 00242637,-0.02708763,0.01858125,0.01721176,0.31242782,0.13004556,-0.13 546403,-0.05948331,0.03438149,-0.01796536,-0.01847398,-0.01858135,0.00 940129,0.00713575,-0.14584571,0.14402814,0.15466283,-0.08929519,-0.076 05156,-0.01478562,0.01133795,0.00010534,-0.01721212,0.00713569,0.00010 534,-0.12266512,0.07082157,0.07584091\\0.,0.,-0.00000450,-0.00000001,- 0.00001118,0.00000150,0.00000968,0.00000558,0.00000150,-0.00000967,0.0 0000560,0.00000150\\\@ THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 16.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 13 15:08:58 2014.