Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6272. 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 08-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\nk1616\Desktop\nh3_freq.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.00001 0. -0.11925 H -0.52404 0.77699 0.27823 H 0.93489 0.06529 0.27827 H -0.41094 -0.84229 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 0.000013 0.000002 -0.119248 2 1 0 -0.524038 0.776986 0.278234 3 1 0 0.934892 0.065288 0.278272 4 1 0 -0.410945 -0.842288 0.278231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018001 0.000000 3 H 1.017979 1.623266 0.000000 4 H 1.018002 1.623219 1.623259 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 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 -0.000013 -0.000002 -0.119248 2 1 0 0.524048 -0.776980 0.278234 3 1 0 -0.934891 -0.065299 0.278272 4 1 0 0.410934 0.842293 0.278231 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7206453 293.7043008 190.3103646 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 11.8942884015 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 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. Keep R1 ints in memory in canonical form, NReq=992486. 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) = -56.5577687370 A.U. after 9 cycles NFock= 9 Conv=0.91D-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=969073. 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= 3.34D-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. 11 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 3.58D-10 1.05D-05. 4 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 9.35D-14 1.21D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 -- -14.30569 -0.84466 -0.45030 -0.45028 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16922 0.16922 0.67850 0.67852 Alpha virt. eigenvalues -- 0.71437 0.87554 0.87555 0.88553 1.13374 Alpha virt. eigenvalues -- 1.41876 1.41879 1.83045 2.09378 2.24221 Alpha virt. eigenvalues -- 2.24223 2.34630 2.34636 2.79260 2.95062 Alpha virt. eigenvalues -- 2.95063 3.19846 3.42894 3.42895 3.90458 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703134 0.337960 0.337964 0.337959 2 H 0.337960 0.487776 -0.032367 -0.032372 3 H 0.337964 -0.032367 0.487758 -0.032367 4 H 0.337959 -0.032372 -0.032367 0.487778 Mulliken charges: 1 1 N -0.717017 2 H 0.239003 3 H 0.239012 4 H 0.239002 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391012 2 H 0.130333 3 H 0.130347 4 H 0.130332 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 1.8466 Tot= 1.8466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1591 YY= -6.1594 ZZ= -8.7224 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8545 YY= 0.8543 ZZ= -1.7088 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7520 YYY= 0.1597 ZZZ= 1.6141 XYY= 0.7521 XXY= -0.1597 XXZ= 0.8496 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7166 YYYY= -9.7167 ZZZZ= -9.7135 XXXY= 0.0000 XXXZ= -0.3048 YYYX= 0.0000 YYYZ= 0.0647 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -3.2388 XXZZ= -3.2736 YYZZ= -3.2736 XXYZ= -0.0647 YYXZ= 0.3048 ZZXY= 0.0000 N-N= 1.189428840154D+01 E-N=-1.556680519192D+02 KE= 5.604576776162D+01 Exact polarizability: 9.827 0.000 9.827 0.000 0.000 6.068 Approx polarizability: 11.923 0.000 11.923 0.000 0.000 7.117 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 --- -0.0013 -0.0012 0.0015 12.1922 16.3313 18.2402 Low frequencies --- 1089.5725 1693.9569 1694.0197 Diagonal vibrational polarizability: 0.1276536 0.1276795 3.2979259 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 -- 1089.5725 1693.9569 1694.0197 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8253 1.7996 1.7997 IR Inten -- 145.3805 13.5536 13.5522 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 0.00 0.07 0.00 -0.07 0.00 0.00 2 1 0.12 -0.18 -0.53 -0.40 -0.12 0.22 0.49 0.43 0.14 3 1 -0.21 -0.01 -0.53 0.06 -0.76 0.01 -0.15 -0.03 -0.26 4 1 0.09 0.19 -0.53 0.38 -0.04 -0.23 0.57 -0.36 0.12 4 5 6 A A A Frequencies -- 3461.1128 3589.5354 3589.7429 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2502 8.2621 8.2631 IR Inten -- 1.0609 0.2720 0.2706 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 -0.31 0.45 -0.18 0.37 -0.52 0.26 -0.21 0.34 -0.16 3 1 0.55 0.04 -0.18 -0.03 0.02 0.01 -0.75 -0.05 0.31 4 1 -0.24 -0.49 -0.18 -0.30 -0.59 -0.27 -0.14 -0.33 -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 -- 6.14441 6.14476 9.48315 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09635 14.09557 9.13345 Rotational constants (GHZ): 293.72065 293.70430 190.31036 Zero-point vibrational energy 90425.4 (Joules/Mol) 21.61218 (Kcal/Mol) Vibrational temperatures: 1567.65 2437.22 2437.31 4979.76 5164.53 (Kelvin) 5164.83 Zero-point correction= 0.034441 (Hartree/Particle) Thermal correction to Energy= 0.037304 Thermal correction to Enthalpy= 0.038248 Thermal correction to Gibbs Free Energy= 0.015365 Sum of electronic and zero-point Energies= -56.523328 Sum of electronic and thermal Energies= -56.520465 Sum of electronic and thermal Enthalpies= -56.519520 Sum of electronic and thermal Free Energies= -56.542404 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 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 21.631 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.856353D-07 -7.067347 -16.273169 Total V=0 0.594938D+09 8.774472 20.203968 Vib (Bot) 0.144775D-15 -15.839308 -36.471354 Vib (V=0) 0.100580D+01 0.002512 0.005783 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214198D+03 2.330815 5.366900 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000024652 -0.000002946 0.000025157 2 1 0.000017226 -0.000012921 -0.000011551 3 1 -0.000007033 0.000000408 -0.000001295 4 1 0.000014459 0.000015458 -0.000012311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025157 RMS 0.000014426 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 0.63156 Y1 0.00001 0.63145 Z1 0.00004 0.00001 0.22816 X2 -0.15426 0.13917 0.06649 0.16510 Y2 0.13917 -0.26673 -0.09860 -0.15608 0.29126 Z2 0.09983 -0.14803 -0.07605 -0.07917 0.11739 X3 -0.35918 -0.02087 -0.11867 -0.02007 -0.00420 Y3 -0.02087 -0.06184 -0.00829 0.03296 0.00239 Z3 -0.17815 -0.01244 -0.07606 0.01860 -0.00113 X4 -0.11812 -0.11831 0.05214 0.00922 0.02112 Y4 -0.11831 -0.30288 0.10687 -0.01604 -0.02691 Z4 0.07828 0.16046 -0.07605 -0.00592 -0.01767 Z2 X3 Y3 Z3 X4 Z2 0.07584 X3 -0.01234 0.39493 Y3 0.01396 0.02341 0.06146 Z3 0.00010 0.14129 0.00987 0.07586 X4 -0.00832 -0.01568 -0.03549 0.01826 0.12457 Y4 0.01667 0.00167 -0.00201 0.00371 0.13268 Z4 0.00011 -0.01028 -0.01554 0.00010 -0.06208 Y4 Z4 Y4 0.33180 Z4 -0.12725 0.07584 ITU= 0 Eigenvalues --- 0.09784 0.13742 0.13743 0.55427 0.86367 Eigenvalues --- 0.86380 Angle between quadratic step and forces= 44.13 degrees. Linear search not attempted -- first point. TrRot= -0.000013 -0.000002 0.000020 0.000000 0.000005 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00002 -0.00002 0.00000 -0.00003 -0.00004 -0.00002 Y1 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 Z1 -0.22535 0.00003 0.00000 0.00005 0.00007 -0.22528 X2 -0.99029 0.00002 0.00000 0.00005 0.00004 -0.99025 Y2 1.46829 -0.00001 0.00000 0.00002 0.00002 1.46831 Z2 0.52579 -0.00001 0.00000 -0.00005 -0.00003 0.52576 X3 1.76669 -0.00001 0.00000 -0.00002 -0.00003 1.76666 Y3 0.12338 0.00000 0.00000 0.00001 0.00000 0.12338 Z3 0.52586 0.00000 0.00000 -0.00002 -0.00001 0.52585 X4 -0.77657 0.00001 0.00000 0.00004 0.00003 -0.77654 Y4 -1.59169 0.00002 0.00000 -0.00001 -0.00002 -1.59171 Z4 0.52578 -0.00001 0.00000 -0.00005 -0.00003 0.52575 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000068 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-2.191651D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RB3LYP|6-31G(d,p)|H3N1|NK1616|08-D ec-2017|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|N,0.00001303,0.00000207,-0.11924808|H ,-0.52403832,0.77698609,0.27823449|H,0.9348917,0.0652875,0.27827152|H, -0.41094459,-0.84228811,0.27823052||Version=EM64W-G09RevD.01|State=1-A |HF=-56.5577687|RMSD=9.061e-009|RMSF=1.443e-005|ZeroPoint=0.0344412|Th ermal=0.0373041|Dipole=-0.0000444,-0.0000073,0.7265055|DipoleDeriv=-0. 3088512,-0.0000009,0.0000045,-0.0000021,-0.3088281,0.0000013,-0.000009 2,-0.0000004,-0.5553564,0.1248145,0.0541368,0.0524365,0.0541258,0.0810 638,-0.0777518,0.1040818,-0.1543398,0.1851204,0.0451655,-0.0081134,-0. 09356,-0.0081107,0.160761,-0.0065339,-0.1856914,-0.0129697,0.185115,0. 1388712,-0.0460226,0.041119,-0.046013,0.0670033,0.0842844,0.0816188,0. 1673099,0.185121|Polar=9.8268686,-0.0000157,9.8267589,-0.0001242,-0.00 00149,6.0681258|PG=C01 [X(H3N1)]|NImag=0||0.63155592,0.00000791,0.6314 5206,0.00004124,0.00001333,0.22816150,-0.15425621,0.13917024,0.0664943 4,0.16510362,0.13916883,-0.26673232,-0.09859657,-0.15608148,0.29125928 ,0.09983038,-0.14802656,-0.07604836,-0.07917413,0.11739447,0.07583823, -0.35918321,-0.02086942,-0.11867338,-0.02007051,-0.00420346,-0.0123409 8,0.39493281,-0.02086968,-0.06184240,-0.00828886,0.03295562,0.00238598 ,0.01396131,0.02340571,0.06146223,-0.17815112,-0.01244324,-0.07606461, 0.01859773,-0.00113271,0.00010458,0.14129462,0.00986881,0.07585568,-0. 11811651,-0.11830873,0.05213780,0.00922309,0.02111610,-0.00831528,-0.0 1567909,-0.03549165,0.01825877,0.12457251,-0.11830706,-0.30287734,0.10 687210,-0.01604438,-0.02691293,0.01667078,0.00166717,-0.00200582,0.003 70715,0.13268428,0.33179609,0.07827950,0.16045647,-0.07604853,-0.00591 795,-0.01766519,0.00010555,-0.01028026,-0.01554125,0.00010435,-0.06208 129,-0.12725003,0.07583862||0.00002465,0.00000295,-0.00002516,-0.00001 723,0.00001292,0.00001155,0.00000703,-0.00000041,0.00000129,-0.0000144 6,-0.00001546,0.00001231|||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 08 11:44:57 2017.