Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4968. 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 16-Oct-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hc2711\3rdyearlab\HC2711_NH3_FREQUENCY.chk Default route: MaxDisk=10GB ------------------------------------------------ # freq b3lyp/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=2,16=1,25=1,30=1,71=2,74=-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=1,31=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; ------------- NH3 frequency ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.11923 H -0.81162 -0.46859 0.27819 H 0. 0.93718 0.27819 H 0.81162 -0.46859 0.27819 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 -0.119228 2 1 0 -0.811622 -0.468590 0.278194 3 1 0 0.000000 0.937180 0.278194 4 1 0 0.811622 -0.468590 0.278194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017964 0.000000 3 H 1.017964 1.623244 0.000000 4 H 1.017964 1.623244 1.623244 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Rotational constants (GHZ): 293.7376817 293.7376802 190.3113009 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 11.8946125144 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 2 integral format. Two-electron integral symmetry is turned off. 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=989911. 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) = -56.5577685612 A.U. after 10 cycles NFock= 10 Conv=0.37D-09 -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=967932. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 8.33D-16 6.67D-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= 8.33D-16 6.67D-09 XBig12= 3.33D-01 2.77D-01. 12 vectors produced by pass 2 Test12= 8.33D-16 6.67D-09 XBig12= 2.61D-03 1.93D-02. 12 vectors produced by pass 3 Test12= 8.33D-16 6.67D-09 XBig12= 1.35D-06 4.92D-04. 10 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 3.57D-10 1.05D-05. 4 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 9.36D-14 1.23D-07. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 62 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. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25317 Alpha virt. eigenvalues -- 0.07986 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88553 1.13371 Alpha virt. eigenvalues -- 1.41879 1.41879 1.83053 2.09377 2.24221 Alpha virt. eigenvalues -- 2.24221 2.34643 2.34643 2.79255 2.95072 Alpha virt. eigenvalues -- 2.95072 3.19856 3.42897 3.42897 3.90462 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703097 0.337980 0.337980 0.337980 2 H 0.337980 0.487746 -0.032369 -0.032369 3 H 0.337980 -0.032369 0.487746 -0.032369 4 H 0.337980 -0.032369 -0.032369 0.487746 Mulliken charges: 1 1 N -0.717037 2 H 0.239012 3 H 0.239012 4 H 0.239012 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391073 2 H 0.130359 3 H 0.130355 4 H 0.130359 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8464 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1590 YY= -6.1590 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8545 YY= 0.8545 ZZ= -1.7090 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7689 ZZZ= 1.6140 XYY= 0.0000 XXY= -0.7689 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= -9.7129 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= 1.189461251437D+01 E-N=-1.556687874977D+02 KE= 5.604587954634D+01 Exact polarizability: 9.827 0.000 9.827 0.000 0.000 6.067 Approx polarizability: 11.922 0.000 11.922 0.000 0.000 7.116 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 --- -31.6862 -0.0021 -0.0019 -0.0010 13.0137 25.5415 Low frequencies --- 1089.5024 1694.1077 1694.1683 Diagonal vibrational polarizability: 0.1276791 0.1276731 3.2998592 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 -- 1089.5024 1694.1077 1694.1683 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8252 1.7999 1.8001 IR Inten -- 145.4472 13.5564 13.5568 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 -0.18 -0.11 -0.53 -0.08 0.39 0.22 0.39 -0.53 0.13 3 1 0.00 0.21 -0.53 -0.76 0.00 0.00 0.00 0.15 -0.26 4 1 0.18 -0.11 -0.53 -0.08 -0.39 -0.22 -0.39 -0.53 0.13 4 5 6 A A A Frequencies -- 3461.1254 3589.5918 3589.6201 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2502 8.2624 8.2625 IR Inten -- 1.0589 0.2701 0.2702 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.00 0.08 0.00 0.08 0.00 0.00 2 1 0.47 0.27 -0.18 -0.34 -0.17 0.15 -0.56 -0.34 0.27 3 1 0.00 -0.55 -0.18 0.00 -0.75 -0.31 0.02 0.00 0.00 4 1 -0.47 0.27 -0.18 0.34 -0.17 0.15 -0.56 0.34 -0.27 ------------------- - 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 -- 6.14406 6.14406 9.48310 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09717 14.09717 9.13349 Rotational constants (GHZ): 293.73768 293.73768 190.31130 Zero-point vibrational energy 90426.4 (Joules/Mol) 21.61243 (Kcal/Mol) Vibrational temperatures: 1567.55 2437.44 2437.53 4979.78 5164.62 (Kelvin) 5164.66 Zero-point correction= 0.034442 (Hartree/Particle) Thermal correction to Energy= 0.037304 Thermal correction to Enthalpy= 0.038249 Thermal correction to Gibbs Free Energy= 0.016403 Sum of electronic and zero-point Energies= -56.523327 Sum of electronic and thermal Energies= -56.520464 Sum of electronic and thermal Enthalpies= -56.519520 Sum of electronic and thermal Free Energies= -56.541366 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 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 21.631 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.285305D-07 -7.544690 -17.372291 Total V=0 0.198296D+09 8.297313 19.105269 Vib (Bot) 0.144713D-15 -15.839491 -36.471776 Vib (V=0) 0.100580D+01 0.002512 0.005785 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713930D+02 1.853656 4.268200 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000006572 -0.000002722 2 1 0.000000030 -0.000001464 -0.000000719 3 1 0.000000000 -0.000003643 0.000004160 4 1 -0.000000030 -0.000001464 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006572 RMS 0.000002685 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 0.63151 Y1 0.00000 0.63147 Z1 0.00000 -0.00001 0.22812 X2 -0.28555 -0.12999 0.10299 0.31237 Y2 -0.13001 -0.13544 0.05946 0.14580 0.14402 Z2 0.15462 0.08929 -0.07604 -0.12262 -0.07080 X3 -0.06041 0.00000 0.00000 0.00028 -0.03438 Y3 0.00000 -0.36058 -0.11892 0.00278 -0.01798 Z3 0.00000 -0.17858 -0.07603 0.00243 0.01848 X4 -0.28555 0.12999 -0.10299 -0.02709 0.01858 Y4 0.13001 -0.13544 0.05946 -0.01858 0.00940 Z4 -0.15462 0.08929 -0.07604 0.01721 -0.00714 Z2 X3 Y3 Z3 X4 Z2 0.07583 X3 -0.01479 0.05985 Y3 -0.01134 0.00000 0.39654 Z3 0.00011 0.00000 0.14161 0.07581 X4 -0.01721 0.00028 -0.00278 -0.00243 0.31237 Y4 -0.00714 0.03438 -0.01798 0.01848 -0.14580 Z4 0.00010 0.01479 -0.01134 0.00011 0.12262 Y4 Z4 Y4 0.14402 Z4 -0.07080 0.07583 ITU= 0 Eigenvalues --- 0.09783 0.13744 0.13745 0.55424 0.86372 Eigenvalues --- 0.86374 Angle between quadratic step and forces= 65.96 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000001 -0.000006 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 0.00001 0.00000 0.00000 0.00000 0.00000 Z1 -0.22531 0.00000 0.00000 -0.00001 -0.00002 -0.22533 X2 -1.53374 0.00000 0.00000 0.00001 0.00001 -1.53373 Y2 -0.88551 0.00000 0.00000 0.00000 0.00000 -0.88550 Z2 0.52571 0.00000 0.00000 0.00001 0.00001 0.52572 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 1.77101 0.00000 0.00000 -0.00001 -0.00001 1.77100 Z3 0.52571 0.00000 0.00000 0.00001 0.00000 0.52572 X4 1.53374 0.00000 0.00000 -0.00001 -0.00001 1.53373 Y4 -0.88551 0.00000 0.00000 0.00000 0.00000 -0.88550 Z4 0.52571 0.00000 0.00000 0.00001 0.00001 0.52572 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-6.055954D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RB3LYP|6-31G(d,p)|H3N1|HC2711|16-O ct-2014|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity||NH3 frequ ency||0,1|N,0.,0.,-0.1192279|H,-0.81162187,-0.46859011,0.27819429|H,0. ,0.93718021,0.27819429|H,0.81162187,-0.46859011,0.27819429||Version=EM 64W-G09RevD.01|HF=-56.5577686|RMSD=3.657e-010|RMSF=2.685e-006|ZeroPoin t=0.0344416|Thermal=0.0373045|Dipole=0.,0.,0.7264317|DipoleDeriv=-0.30 88508,0.,0.,0.,-0.3088521,0.0000074,0.,-0.0000006,-0.5555169,0.0737644 ,-0.05055,0.0812121,-0.0505503,0.1321364,0.0468832,0.1611967,0.0930654 ,0.1851763,0.161322,0.,0.,0.,0.0445793,-0.0937738,0.,-0.1861302,0.1851 642,0.0737644,0.05055,-0.0812121,0.0505503,0.1321364,0.0468832,-0.1611 967,0.0930654,0.1851763|Polar=9.8266596,0.,9.8265974,0.,-0.0000318,6.0 672675|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.63151285,0.,0.63146640,0., -0.00000686,0.22811884,-0.28555354,-0.12999174,0.10298812,0.31237030,- 0.13000575,-0.13544245,0.05946353,0.14579874,0.14402327,0.15462197,0.0 8929179,-0.07604336,-0.12262461,-0.07080409,0.07582937,-0.06040577,0., 0.,0.00027587,-0.03437794,-0.01478660,0.05985402,0.,-0.36058151,-0.118 92020,0.00277796,-0.01797732,-0.01134491,0.,0.39653616,0.,-0.17857671, -0.07603213,0.00242573,0.01848335,0.00011072,0.,0.14161002,0.07581069, -0.28555354,0.12999174,-0.10298812,-0.02709263,0.01858496,-0.01721076, 0.00027587,-0.00277796,-0.00242573,0.31237030,0.13000575,-0.13544245,0 .05946353,-0.01858496,0.00939651,-0.00714278,0.03437794,-0.01797732,0. 01848335,-0.14579874,0.14402327,-0.15462197,0.08929179,-0.07604335,0.0 1721076,-0.00714278,0.00010326,0.01478660,-0.01134491,0.00011072,0.122 62461,-0.07080409,0.07582937||0.,-0.00000657,0.00000272,-0.00000003,0. 00000146,0.00000072,0.,0.00000364,-0.00000416,0.00000003,0.00000146,0. 00000072|||@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 16 16:51:54 2014.