Entering Link 1 = C:\G09W\l1.exe PID= 4412. 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 19-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\3rdyearlab\NH3_6- 31GDP_FREQ2.chk ---------------------------------------------------------------------- # opt=tight freq hf/6-31+g(d,p) nosymm geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/7=10,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=111,11=9,16=1,25=1,30=1,71=1,75=-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; 1/7=10,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=111,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=10,18=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 Frequency ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0.32793 0.10308 0.00879 H 0.67059 -0.83604 0.00875 H 0.67061 0.57267 0.82206 H 0.67062 0.57264 -0.80452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9997 estimate D2E/DX2 ! ! R2 R(1,3) 0.9997 estimate D2E/DX2 ! ! R3 R(1,4) 0.9997 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.8945 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.8879 estimate D2E/DX2 ! ! A3 A(3,1,4) 108.8879 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -118.6066 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.327934 0.103081 0.008791 2 1 0 0.670590 -0.836035 0.008747 3 1 0 0.670608 0.572671 0.822063 4 1 0 0.670615 0.572641 -0.804518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.999676 0.000000 3 H 0.999676 1.626633 0.000000 4 H 0.999694 1.626582 1.626581 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): 310.9663374 310.9446606 189.5270700 Standard basis: 6-31+G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 34 basis functions, 53 primitive gaussians, 34 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0922393595 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 34 NBsUse= 34 1.00D-06 NBFU= 34 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=1019354. SCF Done: E(RHF) = -56.2009118141 A.U. after 11 cycles Convg = 0.1291D-08 -V/T = 2.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.54751 -1.14821 -0.63896 -0.63894 -0.42151 Alpha virt. eigenvalues -- 0.11478 0.16865 0.16866 0.20379 0.35782 Alpha virt. eigenvalues -- 0.35783 0.39699 1.06264 1.06264 1.14093 Alpha virt. eigenvalues -- 1.18762 1.18765 1.32363 1.35514 1.69176 Alpha virt. eigenvalues -- 1.69178 2.18364 2.38386 2.56653 2.56657 Alpha virt. eigenvalues -- 2.76578 2.76584 3.09191 3.33760 3.33763 Alpha virt. eigenvalues -- 3.69601 3.82139 3.82140 4.39013 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.791923 0.364097 0.364097 0.364093 2 H 0.364097 0.402890 -0.030861 -0.030865 3 H 0.364097 -0.030861 0.402890 -0.030865 4 H 0.364093 -0.030865 -0.030865 0.402907 Mulliken atomic charges: 1 1 N -0.884209 2 H 0.294739 3 H 0.294739 4 H 0.294731 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): = 32.3663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7788 Y= 0.0000 Z= -0.0001 Tot= 1.7788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0092 YY= -6.1029 ZZ= -6.1031 XY= 0.1834 XZ= 0.0156 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2708 YY= 0.6355 ZZ= 0.6353 XY= 0.1834 XZ= 0.0156 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.5377 YYY= -2.8504 ZZZ= -0.1609 XYY= -1.6684 XXY= -0.8255 XXZ= -0.0704 XZZ= -1.6873 YZZ= 0.3339 YYZ= -0.0536 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19.8834 YYYY= -10.3634 ZZZZ= -9.5801 XXXY= -0.9831 XXXZ= -0.0838 YYYX= -1.2643 YYYZ= -0.0249 ZZZX= -0.0445 ZZZY= 0.0088 XXYY= -4.2671 XXZZ= -4.1827 YYZZ= -3.0591 XXYZ= -0.0072 YYXZ= -0.0146 ZZXY= 0.5705 N-N= 1.209223935945D+01 E-N=-1.558588131680D+02 KE= 5.606276555826D+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 -0.000134780 0.000013629 -0.000023772 2 1 0.000048241 -0.000105675 0.000008334 3 1 0.000048279 0.000045668 0.000095916 4 1 0.000038259 0.000046378 -0.000080478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134780 RMS 0.000068427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116032 RMS 0.000072924 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47745 R2 0.00000 0.47745 R3 0.00000 0.00000 0.47742 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 0.01032 ITU= 0 Eigenvalues --- 0.05840 0.16000 0.16000 0.47742 0.47745 Eigenvalues --- 0.47745 RFO step: Lambda=-8.17636960D-08 EMin= 5.83982976D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013419 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88911 0.00012 0.00000 0.00024 0.00024 1.88936 R2 1.88911 0.00012 0.00000 0.00024 0.00024 1.88936 R3 1.88915 0.00010 0.00000 0.00021 0.00021 1.88936 A1 1.90057 -0.00001 0.00000 -0.00015 -0.00015 1.90042 A2 1.90045 0.00000 0.00000 -0.00004 -0.00004 1.90041 A3 1.90045 0.00000 0.00000 -0.00004 -0.00004 1.90041 D1 -2.07008 0.00001 0.00000 0.00022 0.00022 -2.06986 Item Value Threshold Converged? Maximum Force 0.000116 0.000015 NO RMS Force 0.000073 0.000010 NO Maximum Displacement 0.000166 0.000060 NO RMS Displacement 0.000134 0.000040 NO Predicted change in Energy=-4.088167D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.327851 0.103092 0.008772 2 1 0 0.670620 -0.836119 0.008769 3 1 0 0.670638 0.572694 0.822148 4 1 0 0.670637 0.572691 -0.804606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.999804 0.000000 3 H 0.999804 1.626758 0.000000 4 H 0.999805 1.626754 1.626754 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): 310.8712584 310.8695153 189.4906458 Standard basis: 6-31+G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 34 basis functions, 53 primitive gaussians, 34 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0907809322 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 34 NBsUse= 34 1.00D-06 NBFU= 34 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=1019354. SCF Done: E(RHF) = -56.2009118554 A.U. after 7 cycles Convg = 0.2112D-08 -V/T = 2.0025 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 -0.000022117 0.000000921 -0.000001546 2 1 0.000007597 0.000007128 0.000000643 3 1 0.000007586 -0.000004135 -0.000005892 4 1 0.000006934 -0.000003914 0.000006795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022117 RMS 0.000008268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013430 RMS 0.000007716 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.14D-08 DEPred=-4.09D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.85D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49136 R2 0.01398 0.49152 R3 0.01419 0.01427 0.49160 A1 0.02070 0.02074 0.01780 0.15423 A2 0.02240 0.02244 0.01957 -0.00273 0.16051 A3 0.02243 0.02248 0.01961 -0.00270 0.00055 D1 -0.00407 -0.00407 -0.00353 0.00070 0.00011 A3 D1 A3 0.16058 D1 0.00011 0.01027 ITU= 0 0 Eigenvalues --- 0.05227 0.16000 0.16085 0.47726 0.47745 Eigenvalues --- 0.52458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01200 -0.01200 Iteration 1 RMS(Cart)= 0.00007158 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.88936 0.00000 0.00000 0.00000 0.00001 1.88936 R2 1.88936 0.00000 0.00000 0.00000 0.00001 1.88936 R3 1.88936 0.00000 0.00000 0.00000 0.00000 1.88936 A1 1.90042 0.00000 0.00000 -0.00011 -0.00011 1.90031 A2 1.90041 -0.00001 0.00000 -0.00010 -0.00010 1.90031 A3 1.90041 -0.00001 0.00000 -0.00010 -0.00010 1.90031 D1 -2.06986 0.00001 0.00000 0.00024 0.00025 -2.06961 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000008 0.000010 YES Maximum Displacement 0.000137 0.000060 NO RMS Displacement 0.000072 0.000040 NO Predicted change in Energy=-2.687613D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.327779 0.103093 0.008771 2 1 0 0.670645 -0.836087 0.008770 3 1 0 0.670663 0.572677 0.822120 4 1 0 0.670661 0.572676 -0.804579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.999808 0.000000 3 H 0.999808 1.626701 0.000000 4 H 0.999807 1.626699 1.626699 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): 310.8567029 310.8558051 189.5035224 Standard basis: 6-31+G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 34 basis functions, 53 primitive gaussians, 34 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0907794793 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 34 NBsUse= 34 1.00D-06 NBFU= 34 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=1019354. SCF Done: E(RHF) = -56.2009118587 A.U. after 6 cycles Convg = 0.6616D-08 -V/T = 2.0025 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 -0.000004612 -0.000000352 0.000000617 2 1 0.000001452 0.000002241 0.000000192 3 1 0.000001450 -0.000001289 -0.000001856 4 1 0.000001710 -0.000000600 0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004612 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000002990 RMS 0.000001808 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.28D-09 DEPred=-2.69D-09 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.06D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49351 R2 0.01613 0.49366 R3 0.01471 0.01478 0.49172 A1 0.02448 0.02444 0.01797 0.10963 A2 0.02204 0.02203 0.01891 -0.04346 0.12919 A3 0.02208 0.02207 0.01894 -0.04345 -0.03081 D1 0.00367 0.00362 -0.00182 0.00362 -0.00951 A3 D1 A3 0.12920 D1 -0.00951 0.03582 ITU= 0 0 0 Eigenvalues --- 0.04184 0.15816 0.16000 0.47745 0.47801 Eigenvalues --- 0.52670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.28310 -0.28646 0.00336 Iteration 1 RMS(Cart)= 0.00002037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.88936 0.00000 0.00000 0.00000 0.00000 1.88936 R2 1.88936 0.00000 0.00000 0.00000 0.00000 1.88936 R3 1.88936 0.00000 0.00000 0.00000 0.00000 1.88936 A1 1.90031 0.00000 -0.00003 0.00000 -0.00003 1.90028 A2 1.90031 0.00000 -0.00003 0.00000 -0.00003 1.90028 A3 1.90031 0.00000 -0.00003 0.00000 -0.00003 1.90028 D1 -2.06961 0.00000 0.00007 0.00000 0.00007 -2.06954 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000038 0.000060 YES RMS Displacement 0.000020 0.000040 YES Predicted change in Energy=-1.693274D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9998 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9998 -DE/DX = 0.0 ! ! R3 R(1,4) 0.9998 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8799 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8798 -DE/DX = 0.0 ! ! A3 A(3,1,4) 108.8798 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -118.5798 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.327779 0.103093 0.008771 2 1 0 0.670645 -0.836087 0.008770 3 1 0 0.670663 0.572677 0.822120 4 1 0 0.670661 0.572676 -0.804579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.999808 0.000000 3 H 0.999808 1.626701 0.000000 4 H 0.999807 1.626699 1.626699 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): 310.8567029 310.8558051 189.5035224 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.54756 -1.14817 -0.63888 -0.63888 -0.42153 Alpha virt. eigenvalues -- 0.11477 0.16867 0.16867 0.20379 0.35777 Alpha virt. eigenvalues -- 0.35777 0.39698 1.06269 1.06269 1.14093 Alpha virt. eigenvalues -- 1.18753 1.18753 1.32372 1.35507 1.69173 Alpha virt. eigenvalues -- 1.69173 2.18336 2.38382 2.56651 2.56651 Alpha virt. eigenvalues -- 2.76546 2.76546 3.09200 3.33729 3.33729 Alpha virt. eigenvalues -- 3.69560 3.82119 3.82119 4.38999 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.792009 0.364059 0.364059 0.364059 2 H 0.364059 0.402950 -0.030869 -0.030869 3 H 0.364059 -0.030869 0.402950 -0.030869 4 H 0.364059 -0.030869 -0.030869 0.402950 Mulliken atomic charges: 1 1 N -0.884188 2 H 0.294729 3 H 0.294729 4 H 0.294729 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): = 32.3661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7795 Y= 0.0000 Z= 0.0000 Tot= 1.7795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0088 YY= -6.1035 ZZ= -6.1035 XY= 0.1835 XZ= 0.0156 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2702 YY= 0.6351 ZZ= 0.6351 XY= 0.1835 XZ= 0.0156 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.5345 YYY= -2.8508 ZZZ= -0.1606 XYY= -1.6677 XXY= -0.8256 XXZ= -0.0702 XZZ= -1.6864 YZZ= 0.3339 YYZ= -0.0535 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19.8797 YYYY= -10.3655 ZZZZ= -9.5819 XXXY= -0.9829 XXXZ= -0.0836 YYYX= -1.2643 YYYZ= -0.0250 ZZZX= -0.0444 ZZZY= 0.0088 XXYY= -4.2669 XXZZ= -4.1824 YYZZ= -3.0598 XXYZ= -0.0072 YYXZ= -0.0146 ZZXY= 0.5708 N-N= 1.209077947926D+01 E-N=-1.558555073145D+02 KE= 5.606215589354D+01 1|1|UNPC-CHWS-LAP73|FOpt|RHF|6-31+G(d,p)|H3N1|LL4010|19-Nov-2012|0||# opt=tight freq hf/6-31+g(d,p) nosymm geom=connectivity integral=grid=u ltrafine||NH3 Frequency||0,1|N,0.3277786005,0.1030926196,0.008771037|H ,0.6706446261,-0.8360874445,0.0087700924|H,0.6706625933,0.5726771766,0 .82212043|H,0.6706611801,0.5726756482,-0.8045785594||Version=EM64W-G09 RevC.01|HF=-56.2009119|RMSD=6.616e-009|RMSF=1.838e-006|Dipole=0.700119 7,-0.0000084,-0.0000009|Quadrupole=-0.9443907,0.4721954,0.4721953,0.13 64182,0.0116052,0.0000027|PG=C01 [X(H3N1)]||@ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 4 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 14:42:42 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/6-31+G(d,p) Freq -------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=111,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4,31=1/2; 11/6=3,8=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; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\3rdyearlab\NH3_6-31GDP_FREQ2.chk ------------- NH3 Frequency ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.3277786005,0.1030926196,0.008771037 H,0,0.6706446261,-0.8360874445,0.0087700924 H,0,0.6706625933,0.5726771766,0.82212043 H,0,0.6706611801,0.5726756482,-0.8045785594 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9998 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9998 calculate D2E/DX2 analytically ! ! R3 R(1,4) 0.9998 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8799 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.8798 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 108.8798 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -118.5798 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 0.327779 0.103093 0.008771 2 1 0 0.670645 -0.836087 0.008770 3 1 0 0.670663 0.572677 0.822120 4 1 0 0.670661 0.572676 -0.804579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.999808 0.000000 3 H 0.999808 1.626701 0.000000 4 H 0.999807 1.626699 1.626699 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): 310.8567029 310.8558051 189.5035224 Standard basis: 6-31+G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 34 basis functions, 53 primitive gaussians, 34 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0907794793 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 34 NBsUse= 34 1.00D-06 NBFU= 34 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\3rdyearlab\NH3_6-31GDP_FREQ2.chk 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=1019354. SCF Done: E(RHF) = -56.2009118587 A.U. after 1 cycles Convg = 0.8068D-09 -V/T = 2.0025 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 34 NOA= 5 NOB= 5 NVA= 29 NVB= 29 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=997769. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 4.83D-15 3.33D-08 XBig12= 2.25D+00 1.21D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.83D-15 3.33D-08 XBig12= 1.21D-01 1.84D-01. 3 vectors produced by pass 2 Test12= 4.83D-15 3.33D-08 XBig12= 1.15D-02 6.32D-02. 3 vectors produced by pass 3 Test12= 4.83D-15 3.33D-08 XBig12= 7.22D-04 1.28D-02. 3 vectors produced by pass 4 Test12= 4.83D-15 3.33D-08 XBig12= 1.19D-05 1.65D-03. 3 vectors produced by pass 5 Test12= 4.83D-15 3.33D-08 XBig12= 2.27D-07 2.32D-04. 3 vectors produced by pass 6 Test12= 4.83D-15 3.33D-08 XBig12= 1.48D-09 1.21D-05. 3 vectors produced by pass 7 Test12= 4.83D-15 3.33D-08 XBig12= 1.01D-11 1.24D-06. 1 vectors produced by pass 8 Test12= 4.83D-15 3.33D-08 XBig12= 9.36D-14 1.21D-07. Inverted reduced A of dimension 25 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=997853. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 9 vectors produced by pass 0 Test12= 9.67D-16 6.67D-09 XBig12= 3.26D-02 6.27D-02. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 9.67D-16 6.67D-09 XBig12= 2.79D-03 2.89D-02. 9 vectors produced by pass 2 Test12= 9.67D-16 6.67D-09 XBig12= 1.38D-04 7.29D-03. 9 vectors produced by pass 3 Test12= 9.67D-16 6.67D-09 XBig12= 2.11D-06 7.50D-04. 9 vectors produced by pass 4 Test12= 9.67D-16 6.67D-09 XBig12= 2.06D-08 5.28D-05. 9 vectors produced by pass 5 Test12= 9.67D-16 6.67D-09 XBig12= 8.03D-11 3.33D-06. 4 vectors produced by pass 6 Test12= 9.67D-16 6.67D-09 XBig12= 2.49D-13 1.84D-07. 1 vectors produced by pass 7 Test12= 9.67D-16 6.67D-09 XBig12= 1.47D-15 1.73D-08. Inverted reduced A of dimension 59 with in-core refinement. Isotropic polarizability for W= 0.000000 9.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.54756 -1.14817 -0.63888 -0.63888 -0.42153 Alpha virt. eigenvalues -- 0.11477 0.16867 0.16867 0.20379 0.35777 Alpha virt. eigenvalues -- 0.35777 0.39698 1.06269 1.06269 1.14093 Alpha virt. eigenvalues -- 1.18753 1.18753 1.32372 1.35507 1.69173 Alpha virt. eigenvalues -- 1.69173 2.18336 2.38382 2.56651 2.56651 Alpha virt. eigenvalues -- 2.76546 2.76546 3.09200 3.33729 3.33729 Alpha virt. eigenvalues -- 3.69560 3.82119 3.82119 4.38999 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.792009 0.364059 0.364059 0.364059 2 H 0.364059 0.402950 -0.030869 -0.030869 3 H 0.364059 -0.030869 0.402950 -0.030869 4 H 0.364059 -0.030869 -0.030869 0.402950 Mulliken atomic charges: 1 1 N -0.884188 2 H 0.294729 3 H 0.294729 4 H 0.294729 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 APT atomic charges: 1 1 N -0.562543 2 H 0.187514 3 H 0.187514 4 H 0.187514 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 32.3661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7795 Y= 0.0000 Z= 0.0000 Tot= 1.7795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0088 YY= -6.1035 ZZ= -6.1035 XY= 0.1835 XZ= 0.0156 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2702 YY= 0.6351 ZZ= 0.6351 XY= 0.1835 XZ= 0.0156 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.5345 YYY= -2.8508 ZZZ= -0.1606 XYY= -1.6677 XXY= -0.8256 XXZ= -0.0702 XZZ= -1.6864 YZZ= 0.3339 YYZ= -0.0535 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19.8797 YYYY= -10.3655 ZZZZ= -9.5819 XXXY= -0.9829 XXXZ= -0.0836 YYYX= -1.2643 YYYZ= -0.0250 ZZZX= -0.0444 ZZZY= 0.0088 XXYY= -4.2669 XXZZ= -4.1824 YYZZ= -3.0598 XXYZ= -0.0072 YYXZ= -0.0146 ZZXY= 0.5708 N-N= 1.209077947926D+01 E-N=-1.558555073144D+02 KE= 5.606215589349D+01 Exact polarizability: 9.800 0.000 9.491 0.000 0.000 9.491 Approx polarizability: 7.281 0.000 7.731 0.000 0.000 7.731 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 --- 0.0016 0.0017 0.0018 1.9667 3.8383 5.3161 Low frequencies --- 1079.4134 1800.3967 1800.3970 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 -- 1079.4134 1800.3967 1800.3970 Red. masses -- 1.1843 1.0692 1.0692 Frc consts -- 0.8130 2.0420 2.0420 IR Inten -- 271.2943 30.9866 30.9868 Raman Activ -- 2.1899 4.8737 4.8737 Depolar (P) -- 0.7321 0.7500 0.7500 Depolar (U) -- 0.8453 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 0.06 0.03 0.00 0.03 -0.06 2 1 -0.54 -0.19 0.00 0.20 0.12 -0.37 0.11 0.06 0.67 3 1 -0.54 0.10 0.17 -0.20 -0.29 0.30 0.12 -0.60 0.27 4 1 -0.54 0.10 -0.17 -0.01 -0.66 -0.39 -0.23 0.08 -0.11 4 5 6 A A A Frequencies -- 3715.0464 3862.4969 3862.5047 Red. masses -- 1.0240 1.0928 1.0928 Frc consts -- 8.3270 9.6054 9.6054 IR Inten -- 0.1198 6.8529 6.8528 Raman Activ -- 117.7966 53.1186 53.1186 Depolar (P) -- 0.0431 0.7500 0.7500 Depolar (U) -- 0.0826 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.00 0.00 0.00 0.07 0.04 0.00 -0.04 0.07 2 1 -0.16 0.55 0.00 0.24 -0.66 0.01 -0.14 0.39 0.02 3 1 -0.16 -0.28 -0.48 -0.24 -0.33 -0.58 -0.14 -0.20 -0.32 4 1 -0.16 -0.28 0.48 0.00 0.02 0.01 0.27 0.38 -0.66 ------------------- - 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 -- 5.80570 5.80572 9.52352 X 0.00001 -0.00001 1.00000 Y 0.86226 -0.50647 -0.00001 Z 0.50647 0.86226 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.91875 14.91871 9.09472 Rotational constants (GHZ): 310.85670 310.85581 189.50352 Zero-point vibrational energy 96420.5 (Joules/Mol) 23.04506 (Kcal/Mol) Vibrational temperatures: 1553.03 2590.37 2590.37 5345.12 5557.26 (Kelvin) 5557.28 Zero-point correction= 0.036725 (Hartree/Particle) Thermal correction to Energy= 0.039587 Thermal correction to Enthalpy= 0.040531 Thermal correction to Gibbs Free Energy= 0.017700 Sum of electronic and zero-point Energies= -56.164187 Sum of electronic and thermal Energies= -56.161325 Sum of electronic and thermal Enthalpies= -56.160381 Sum of electronic and thermal Free Energies= -56.183212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 24.841 6.310 48.053 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.537 Vibrational 23.064 0.349 0.074 Q Log10(Q) Ln(Q) Total Bot 0.722181D-08 -8.141354 -18.746160 Total V=0 0.563343D+09 8.750773 20.149400 Vib (Bot) 0.128944D-16 -16.889600 -38.889740 Vib (V=0) 0.100584D+01 0.002528 0.005820 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.202815D+03 2.307101 5.312295 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000004613 -0.000000352 0.000000617 2 1 0.000001452 0.000002241 0.000000192 3 1 0.000001450 -0.000001289 -0.000001856 4 1 0.000001711 -0.000000600 0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004613 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002991 RMS 0.000001808 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: R1 R2 R3 A1 A2 R1 0.51941 R2 -0.00201 0.51941 R3 -0.00201 -0.00201 0.51941 A1 0.00727 0.00727 -0.00924 0.06415 A2 0.01763 -0.00418 0.02016 -0.04966 0.13999 A3 -0.00418 0.01763 0.02016 -0.04966 -0.02693 D1 -0.01649 -0.01649 -0.01209 -0.02003 -0.00533 A3 D1 A3 0.13999 D1 -0.00533 0.03023 ITU= 0 Eigenvalues --- 0.04196 0.16099 0.16559 0.51849 0.52276 Eigenvalues --- 0.52282 Angle between quadratic step and forces= 34.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88936 0.00000 0.00000 0.00000 0.00000 1.88936 R2 1.88936 0.00000 0.00000 0.00000 0.00000 1.88936 R3 1.88936 0.00000 0.00000 0.00000 0.00000 1.88936 A1 1.90031 0.00000 0.00000 -0.00003 -0.00003 1.90028 A2 1.90031 0.00000 0.00000 -0.00003 -0.00003 1.90028 A3 1.90031 0.00000 0.00000 -0.00003 -0.00003 1.90028 D1 -2.06961 0.00000 0.00000 0.00007 0.00007 -2.06954 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000038 0.000060 YES RMS Displacement 0.000020 0.000040 YES Predicted change in Energy=-1.691448D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9998 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9998 -DE/DX = 0.0 ! ! R3 R(1,4) 0.9998 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8799 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8798 -DE/DX = 0.0 ! ! A3 A(3,1,4) 108.8798 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -118.5798 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP73|Freq|RHF|6-31+G(d,p)|H3N1|LL4010|19-Nov-2012|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/6-31+G(d,p) Freq||NH 3 Frequency||0,1|N,0.3277786005,0.1030926196,0.008771037|H,0.670644626 1,-0.8360874445,0.0087700924|H,0.6706625933,0.5726771766,0.82212043|H, 0.6706611801,0.5726756482,-0.8045785594||Version=EM64W-G09RevC.01|HF=- 56.2009119|RMSD=8.068e-010|RMSF=1.838e-006|ZeroPoint=0.0367246|Thermal =0.039587|Dipole=0.7001197,-0.0000084,-0.0000009|DipoleDeriv=-0.785517 1,0.0000039,0.0000007,0.0000041,-0.4510557,0.0000003,0.0000003,0.00000 03,-0.451056,0.2618421,0.1532038,-0.0000003,0.1008244,0.1036595,0.,0., -0.0000005,0.1970414,0.2618373,-0.0766038,-0.1326807,-0.0504143,0.1736 982,-0.0404329,-0.0873188,-0.0404329,0.1270076,0.2618377,-0.0766038,0. 1326803,-0.0504143,0.173698,0.0404325,0.0873187,0.0404331,0.1270069|Po lar=9.8001775,-0.000006,9.4907786,0.0000036,0.0000095,9.490768|PolarDe riv=0.6420689,-0.0001137,-4.5533376,-0.0000109,-0.0000096,-4.553412,-0 .0001137,-4.2096338,3.3429293,-0.0000053,0.0000011,-3.3427132,-0.00000 32,-0.0000053,0.0000021,-4.209713,-3.342717,0.0000112,-0.2140636,-0.90 83064,2.3313178,-0.0000013,0.0000035,0.7041953,-1.5767714,2.5151743,-7 .2809144,0.0000005,-0.000006,-0.1728412,-0.0000011,0.0000029,-0.000005 1,0.2911994,-1.3254862,-0.0000052,-0.2139986,0.4542146,1.1110119,0.786 6929,0.7046128,1.9246089,0.7884449,0.8472325,1.9689995,0.9630478,2.112 8563,1.7577775,1.3656058,0.9630254,1.1146293,1.9592583,2.3341033,5.340 3926,-0.2140067,0.4542055,1.1110079,-0.7866807,-0.7046067,1.9246078,0. 7884401,0.8472271,1.9689856,-0.963043,-2.1128514,1.757777,-1.3656014,- 0.9630229,-1.1146263,1.9592553,2.3340999,-5.3403986|HyperPolar=19.6120 085,-0.0001448,3.6651829,-14.3021468,-0.0000205,0.0000242,0.0000119,3. 6655201,14.3019491,0.0000066|PG=C01 [X(H3N1)]|NImag=0||0.22375086,0.00 000740,0.76850989,-0.00000081,-0.00000099,0.76851103,-0.07457971,0.187 04385,0.00000001,0.07038386,0.12872989,-0.43699166,-0.00000028,-0.1492 6508,0.47027044,0.00000005,-0.00000041,-0.07535174,-0.00000006,0.00000 025,0.06913101,-0.07458575,-0.09352546,-0.16199068,0.00209790,0.010267 58,0.01588274,0.07038958,-0.06436849,-0.16575910,-0.15659115,-0.018889 42,-0.01663931,-0.03811645,0.07463645,0.16941333,-0.11148930,-0.156591 67,-0.34657824,-0.00095052,0.00390865,0.00311037,0.12927392,0.17369535 ,0.36998238,-0.07458539,-0.09352580,0.16199148,0.00209795,0.01026762,- 0.01588273,0.00209828,0.00862147,-0.01683411,0.07038917,-0.06436880,-0 .16575913,0.15659242,-0.01888934,-0.01663947,0.03811661,0.00862144,0.0 1298507,-0.02101233,0.07463670,0.16941353,0.11149006,0.15659307,-0.346 58104,0.00095057,-0.00390862,0.00311037,0.01683402,0.02101225,-0.02651 450,-0.12927464,-0.17369670,0.36998518||0.00000461,0.00000035,-0.00000 062,-0.00000145,-0.00000224,-0.00000019,-0.00000145,0.00000129,0.00000 186,-0.00000171,0.00000060,-0.00000105|||@ MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 2 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 14:45:08 2012.