Entering Link 1 = C:\G09W\l1.exe PID= 4628. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 21-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\yh1710\Desktop\3rd Year Computational\Nh3_opt_NBO.chk ------------------------------------------ # opt b3lyp/6-31g nosymm geom=connectivity ------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- NH3 NBO Analysis ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0.38 -0.60132 0. H 0.71332 -1.54414 0. H 0.71334 -0.12992 0.8165 H 0.71334 -0.12992 -0.8165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.380002 -0.601323 0.000000 2 1 0 0.713324 -1.544136 0.000000 3 1 0 0.713341 -0.129923 0.816497 4 1 0 0.713341 -0.129923 -0.816497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632993 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): 311.9520796 311.9518782 188.0456671 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0848820083 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=917247. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5298158174 A.U. after 10 cycles Convg = 0.2658D-08 -V/T = 2.0043 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.29276 -0.85584 -0.46518 -0.46518 -0.23233 Alpha virt. eigenvalues -- 0.08107 0.17347 0.17347 0.71771 0.71771 Alpha virt. eigenvalues -- 0.72634 0.93874 0.94915 0.94915 1.24303 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.819516 0.333869 0.333869 0.333869 2 H 0.333869 0.468975 -0.038276 -0.038276 3 H 0.333869 -0.038276 0.468975 -0.038276 4 H 0.333869 -0.038276 -0.038276 0.468975 Mulliken atomic charges: 1 1 N -0.821124 2 H 0.273708 3 H 0.273708 4 H 0.273708 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 45.6207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0594 Y= 0.0000 Z= 0.0000 Tot= 2.0594 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0172 YY= -5.9901 ZZ= -5.9901 XY= -1.2383 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6847 YY= 0.3424 ZZ= 0.3424 XY= -1.2383 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.7529 YYY= 10.0504 ZZZ= 0.0000 XYY= -1.3007 XXY= 4.2197 XXZ= 0.0000 XZZ= -2.0453 YZZ= 4.3576 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.6418 YYYY= -20.4654 ZZZZ= -9.2871 XXXY= 5.8647 XXXZ= 0.0000 YYYX= 2.6310 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.3381 XXZZ= -3.8007 YYZZ= -6.1704 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.8409 N-N= 1.208488200827D+01 E-N=-1.562092618367D+02 KE= 5.628987737666D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001297008 -0.000003650 0.000000000 2 1 -0.000432120 -0.016197484 0.000000000 3 1 -0.000432444 0.008100567 0.014028379 4 1 -0.000432444 0.008100567 -0.014028379 ------------------------------------------------------------------- Cartesian Forces: Max 0.016197484 RMS 0.008110850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015128733 RMS 0.010859665 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47688 R2 0.00000 0.47688 R3 0.00000 0.00000 0.47688 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.01028 ITU= 0 Eigenvalues --- 0.05635 0.16000 0.16000 0.47688 0.47688 Eigenvalues --- 0.47688 RFO step: Lambda=-3.33115106D-03 EMin= 5.63503349D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05235588 RMS(Int)= 0.00398735 Iteration 2 RMS(Cart)= 0.00177728 RMS(Int)= 0.00345599 Iteration 3 RMS(Cart)= 0.00000624 RMS(Int)= 0.00345598 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00345598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01513 0.00000 0.03150 0.03150 1.92123 R2 1.88973 0.01513 0.00000 0.03150 0.03150 1.92123 R3 1.88973 0.01513 0.00000 0.03150 0.03150 1.92123 A1 1.91063 0.00084 0.00000 0.05304 0.04701 1.95764 A2 1.91063 0.00591 0.00000 0.06012 0.05636 1.96700 A3 1.91063 0.00591 0.00000 0.06010 0.05635 1.96698 D1 -2.09439 -0.00827 0.00000 -0.13859 -0.14295 -2.23734 Item Value Threshold Converged? Maximum Force 0.015129 0.000450 NO RMS Force 0.010860 0.000300 NO Maximum Displacement 0.070065 0.001800 NO RMS Displacement 0.051495 0.001200 NO Predicted change in Energy=-1.817794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.417079 -0.600600 -0.001257 2 1 0 0.701128 -1.576777 0.002181 3 1 0 0.701147 -0.115490 0.845852 4 1 0 0.700655 -0.112438 -0.846776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.016669 0.000000 3 H 1.016671 1.687348 0.000000 4 H 1.016671 1.692636 1.692631 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): 309.0774121 306.8227116 175.3913427 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8693893429 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=917247. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5314430191 A.U. after 10 cycles Convg = 0.2111D-08 -V/T = 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.007936286 -0.000400443 0.000694735 2 1 -0.002719572 0.003576643 -0.000651878 3 1 -0.002717999 -0.001224135 -0.003421997 4 1 -0.002498715 -0.001952066 0.003379140 ------------------------------------------------------------------- Cartesian Forces: Max 0.007936286 RMS 0.003244352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004444667 RMS 0.002997065 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.63D-03 DEPred=-1.82D-03 R= 8.95D-01 SS= 1.41D+00 RLast= 1.79D-01 DXNew= 5.0454D-01 5.3643D-01 Trust test= 8.95D-01 RLast= 1.79D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.51672 R2 0.03983 0.51671 R3 0.04132 0.04132 0.51970 A1 -0.03757 -0.03758 -0.03758 0.14114 A2 -0.01451 -0.01451 -0.01411 -0.02259 0.14106 A3 -0.01452 -0.01452 -0.01413 -0.02258 -0.01894 D1 -0.02722 -0.02722 -0.02767 0.00366 -0.00479 A3 D1 A3 0.14106 D1 -0.00479 0.01996 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03977 0.16000 0.16147 0.47686 0.47688 Eigenvalues --- 0.60011 RFO step: Lambda=-3.05591677D-04 EMin= 3.97653845D-02 Quartic linear search produced a step of 0.02563. Iteration 1 RMS(Cart)= 0.01499111 RMS(Int)= 0.00073874 Iteration 2 RMS(Cart)= 0.00037832 RMS(Int)= 0.00062814 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00062814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92123 -0.00420 0.00081 -0.00829 -0.00748 1.91375 R2 1.92123 -0.00419 0.00081 -0.00829 -0.00748 1.91375 R3 1.92123 -0.00444 0.00081 -0.00883 -0.00802 1.91321 A1 1.95764 0.00083 0.00121 0.02324 0.02336 1.98100 A2 1.96700 0.00076 0.00144 0.01656 0.01728 1.98427 A3 1.96698 0.00076 0.00144 0.01657 0.01729 1.98427 D1 -2.23734 -0.00246 -0.00366 -0.06070 -0.06510 -2.30244 Item Value Threshold Converged? Maximum Force 0.004445 0.000450 NO RMS Force 0.002997 0.000300 NO Maximum Displacement 0.033287 0.001800 NO RMS Displacement 0.014935 0.001200 NO Predicted change in Energy=-1.567979D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.434693 -0.601041 -0.000491 2 1 0 0.695182 -1.579677 0.000688 3 1 0 0.695201 -0.112748 0.847622 4 1 0 0.694932 -0.111839 -0.847820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.012711 0.000000 3 H 1.012714 1.693865 0.000000 4 H 1.012428 1.695440 1.695442 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): 313.0367073 312.3421163 174.5563296 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9108968246 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=917247. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5316876334 A.U. after 10 cycles Convg = 0.2055D-08 -V/T = 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.004736389 -0.000256317 0.000445350 2 1 -0.001624034 0.002101673 -0.000215485 3 1 -0.001623037 -0.000864643 -0.001928161 4 1 -0.001489319 -0.000980712 0.001698296 ------------------------------------------------------------------- Cartesian Forces: Max 0.004736389 RMS 0.001892135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002449248 RMS 0.001715699 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.45D-04 DEPred=-1.57D-04 R= 1.56D+00 SS= 1.41D+00 RLast= 7.46D-02 DXNew= 8.4853D-01 2.2365D-01 Trust test= 1.56D+00 RLast= 7.46D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49153 R2 0.01465 0.49152 R3 0.01705 0.01704 0.49760 A1 -0.00688 -0.00689 -0.00613 0.11099 A2 0.01094 0.01093 0.01227 -0.04612 0.12306 A3 0.01093 0.01092 0.01225 -0.04613 -0.03695 D1 -0.03009 -0.03010 -0.02762 0.00915 -0.00002 A3 D1 A3 0.12303 D1 -0.00002 0.02669 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01778 0.16000 0.16101 0.47688 0.47747 Eigenvalues --- 0.53338 RFO step: Lambda=-1.64003276D-05 EMin= 1.77810185D-02 Quartic linear search produced a step of 1.96906. Iteration 1 RMS(Cart)= 0.03122751 RMS(Int)= 0.00398930 Iteration 2 RMS(Cart)= 0.00166004 RMS(Int)= 0.00361815 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00361815 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00361815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91375 -0.00245 -0.01473 0.00094 -0.01379 1.89996 R2 1.91375 -0.00245 -0.01472 0.00093 -0.01379 1.89996 R3 1.91321 -0.00228 -0.01579 0.00301 -0.01278 1.90043 A1 1.98100 0.00027 0.04600 0.00000 0.03996 2.02096 A2 1.98427 0.00061 0.03402 0.00501 0.03441 2.01868 A3 1.98427 0.00061 0.03404 0.00500 0.03441 2.01869 D1 -2.30244 -0.00161 -0.12819 -0.00985 -0.14155 -2.44399 Item Value Threshold Converged? Maximum Force 0.002449 0.000450 NO RMS Force 0.001716 0.000300 NO Maximum Displacement 0.069577 0.001800 NO RMS Displacement 0.030903 0.001200 NO Predicted change in Energy=-1.436382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.471512 -0.601535 0.000365 2 1 0 0.682830 -1.584491 -0.000458 3 1 0 0.682848 -0.109348 0.851219 4 1 0 0.682819 -0.109931 -0.851126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.005415 0.000000 3 H 1.005417 1.703350 0.000000 4 H 1.005665 1.702340 1.702345 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): 321.7355337 321.2644811 172.9683342 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9843218351 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=917247. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5318768047 A.U. after 10 cycles Convg = 0.1824D-08 -V/T = 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000038057 0.000202761 -0.000351556 2 1 0.000016071 -0.001106118 0.000141330 3 1 0.000016598 0.000430781 0.001027166 4 1 -0.000070727 0.000472576 -0.000816941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001106118 RMS 0.000543639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001084719 RMS 0.000704557 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.89D-04 DEPred=-1.44D-04 R= 1.32D+00 SS= 1.41D+00 RLast= 1.57D-01 DXNew= 8.4853D-01 4.7000D-01 Trust test= 1.32D+00 RLast= 1.57D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49131 R2 0.01441 0.49128 R3 0.01671 0.01669 0.49726 A1 -0.00122 -0.00122 -0.00019 0.11057 A2 0.01365 0.01364 0.01556 -0.04481 0.12411 A3 0.01363 0.01362 0.01554 -0.04482 -0.03590 D1 -0.01952 -0.01953 -0.01813 0.00647 0.00222 A3 D1 A3 0.12409 D1 0.00221 0.01711 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01190 0.16000 0.16180 0.47688 0.47752 Eigenvalues --- 0.53021 RFO step: Lambda=-1.18943246D-05 EMin= 1.18970879D-02 Quartic linear search produced a step of 0.07259. Iteration 1 RMS(Cart)= 0.00530586 RMS(Int)= 0.00025489 Iteration 2 RMS(Cart)= 0.00003577 RMS(Int)= 0.00025227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89996 0.00108 -0.00100 0.00194 0.00094 1.90090 R2 1.89996 0.00108 -0.00100 0.00194 0.00094 1.90090 R3 1.90043 0.00091 -0.00093 0.00149 0.00056 1.90099 A1 2.02096 -0.00018 0.00290 0.00197 0.00445 2.02542 A2 2.01868 0.00026 0.00250 0.00342 0.00559 2.02427 A3 2.01869 0.00026 0.00250 0.00341 0.00558 2.02426 D1 -2.44399 -0.00037 -0.01028 -0.01242 -0.02293 -2.46693 Item Value Threshold Converged? Maximum Force 0.001085 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.010662 0.001800 NO RMS Displacement 0.005293 0.001200 NO Predicted change in Energy=-6.194694D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.477154 -0.601424 0.000171 2 1 0 0.680964 -1.586471 -0.000246 3 1 0 0.680982 -0.108541 0.853036 4 1 0 0.680908 -0.108869 -0.852961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.005911 0.000000 3 H 1.005912 1.706567 0.000000 4 H 1.005963 1.705999 1.705997 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): 321.9892550 321.7221338 172.2576315 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9776835174 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=917247. SCF Done: E(RB3LYP) = -56.5318852017 A.U. after 7 cycles Convg = 0.4013D-09 -V/T = 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000084778 0.000069131 -0.000120776 2 1 -0.000019211 -0.000230062 0.000072590 3 1 -0.000018351 0.000052471 0.000235493 4 1 -0.000047216 0.000108460 -0.000187308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235493 RMS 0.000126736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000221619 RMS 0.000160583 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.40D-06 DEPred=-6.19D-06 R= 1.36D+00 SS= 1.41D+00 RLast= 2.47D-02 DXNew= 8.4853D-01 7.4104D-02 Trust test= 1.36D+00 RLast= 2.47D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48610 R2 0.00917 0.48600 R3 0.01042 0.01038 0.49003 A1 0.00263 0.00262 0.00311 0.10974 A2 0.00721 0.00720 0.01006 -0.04321 0.12127 A3 0.00721 0.00720 0.01005 -0.04322 -0.03872 D1 -0.01311 -0.01312 -0.01240 0.00440 0.00572 A3 D1 A3 0.12128 D1 0.00569 0.01334 ITU= 1 1 1 1 0 Eigenvalues --- 0.00834 0.15821 0.16000 0.47688 0.47770 Eigenvalues --- 0.50931 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.88041896D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42068 -0.42068 Iteration 1 RMS(Cart)= 0.00270448 RMS(Int)= 0.00004921 Iteration 2 RMS(Cart)= 0.00001033 RMS(Int)= 0.00004807 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004807 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.90090 0.00022 0.00039 -0.00037 0.00003 1.90092 R2 1.90090 0.00022 0.00039 -0.00036 0.00003 1.90093 R3 1.90099 0.00020 0.00024 -0.00027 -0.00003 1.90096 A1 2.02542 -0.00009 0.00187 0.00018 0.00198 2.02739 A2 2.02427 0.00010 0.00235 0.00074 0.00303 2.02730 A3 2.02426 0.00010 0.00235 0.00074 0.00302 2.02729 D1 -2.46693 -0.00011 -0.00965 -0.00238 -0.01207 -2.47899 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000161 0.000300 YES Maximum Displacement 0.005691 0.001800 NO RMS Displacement 0.002702 0.001200 NO Predicted change in Energy=-9.072509D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.480166 -0.601341 0.000026 2 1 0 0.679971 -1.587224 -0.000020 3 1 0 0.679990 -0.108360 0.853800 4 1 0 0.679882 -0.108380 -0.853806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.005926 0.000000 3 H 1.005927 1.707644 0.000000 4 H 1.005946 1.707610 1.707605 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): 322.1857814 322.1682203 171.9688156 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9768538515 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=917247. SCF Done: E(RB3LYP) = -56.5318861901 A.U. after 7 cycles Convg = 0.9945D-09 -V/T = 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000023112 0.000012209 -0.000021124 2 1 -0.000006666 -0.000003778 0.000005704 3 1 -0.000005745 -0.000003058 0.000006087 4 1 -0.000010700 -0.000005374 0.000009332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023112 RMS 0.000011294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012722 RMS 0.000008545 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.88D-07 DEPred=-9.07D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.30D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48579 R2 0.00886 0.48569 R3 0.01118 0.01113 0.49108 A1 0.00202 0.00201 0.00070 0.10726 A2 0.00820 0.00820 0.01223 -0.04236 0.12134 A3 0.00820 0.00819 0.01221 -0.04239 -0.03865 D1 -0.01256 -0.01256 -0.01284 0.00329 0.00626 A3 D1 A3 0.12136 D1 0.00623 0.01220 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00740 0.15558 0.16000 0.47688 0.47700 Eigenvalues --- 0.51070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.26409 -0.32960 0.06551 Iteration 1 RMS(Cart)= 0.00040104 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000368 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.90092 0.00000 -0.00005 0.00000 -0.00006 1.90087 R2 1.90093 0.00000 -0.00005 0.00000 -0.00006 1.90087 R3 1.90096 -0.00001 -0.00005 -0.00005 -0.00010 1.90086 A1 2.02739 -0.00001 0.00023 0.00009 0.00033 2.02772 A2 2.02730 0.00001 0.00043 0.00001 0.00044 2.02774 A3 2.02729 0.00001 0.00043 0.00001 0.00044 2.02773 D1 -2.47899 -0.00001 -0.00168 -0.00018 -0.00187 -2.48086 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000882 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-1.228455D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0059 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0059 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0059 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.161 -DE/DX = 0.0 ! ! A2 A(2,1,4) 116.1555 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.155 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -142.0359 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.480166 -0.601341 0.000026 2 1 0 0.679971 -1.587224 -0.000020 3 1 0 0.679990 -0.108360 0.853800 4 1 0 0.679882 -0.108380 -0.853806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.005926 0.000000 3 H 1.005927 1.707644 0.000000 4 H 1.005946 1.707610 1.707605 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): 322.1857814 322.1682203 171.9688156 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.28486 -0.83206 -0.46686 -0.46684 -0.21973 Alpha virt. eigenvalues -- 0.08513 0.17594 0.17595 0.72280 0.74491 Alpha virt. eigenvalues -- 0.74494 0.86593 0.95544 0.95546 1.20516 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.841218 0.341211 0.341211 0.341207 2 H 0.341211 0.432675 -0.031083 -0.031087 3 H 0.341211 -0.031083 0.432676 -0.031088 4 H 0.341207 -0.031087 -0.031088 0.432690 Mulliken atomic charges: 1 1 N -0.864848 2 H 0.288285 3 H 0.288284 4 H 0.288278 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 48.2396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3390 Y= 0.0001 Z= -0.0001 Tot= 1.3390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7579 YY= -5.6687 ZZ= -5.6688 XY= -0.8052 XZ= 0.0002 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3928 YY= 0.6964 ZZ= 0.6963 XY= -0.8052 XZ= 0.0002 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.6118 YYY= 9.2230 ZZZ= -0.0004 XYY= -1.9965 XXY= 4.6650 XXZ= 0.0001 XZZ= -2.4809 YZZ= 4.4123 YYZ= -0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21.8761 YYYY= -18.9197 ZZZZ= -9.0343 XXXY= 7.5839 XXXZ= -0.0001 YYYX= 3.4545 YYYZ= 0.0005 ZZZX= -0.0001 ZZZY= 0.0003 XXYY= -7.0940 XXZZ= -4.2889 YYZZ= -6.2680 XXYZ= 0.0001 YYXZ= -0.0001 ZZXY= 2.2215 N-N= 1.197685385145D+01 E-N=-1.560078619762D+02 KE= 5.621226573362D+01 1|1|UNPC-CHWS-141|FOpt|RB3LYP|6-31G|H3N1|YH1710|21-Feb-2013|0||# opt b 3lyp/6-31g nosymm geom=connectivity||NH3 NBO Analysis||0,1|N,0.4801657 687,-0.6013413086,0.000026494|H,0.679970917,-1.5872242512,-0.000020482 4|H,0.6799895871,-0.1083595043,0.8537996305|H,0.6798818173,-0.10837966 59,-0.8538056421||Version=EM64W-G09RevC.01|HF=-56.5318862|RMSD=9.945e- 010|RMSF=1.129e-005|Dipole=0.5267865,0.0000267,-0.0000538|Quadrupole=- 1.0354788,0.5177627,0.5177161,-0.5986499,0.0001243,0.0001357|PG=C01 [X (H3N1)]||@ ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 13:03:33 2013.