Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4496. 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 11-Oct-2013 ****************************************** %chk=H:\3rdyearlab\NBO analysis\NH3 optimisation\cr1411_NH3_opt.chk Default route: MaxDisk=10GB -------------------------------------------- # opt hf/6-31g(d,p) geom=connectivity nosymm -------------------------------------------- 1/18=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=101,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=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=101,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 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 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.34426 0.5082 0. H -1.01094 -0.43462 0. H -1.01092 0.9796 0.8165 H -1.01092 0.9796 -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-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 -1.344262 0.508197 0.000000 2 1 0 -1.010940 -0.434616 0.000000 3 1 0 -1.010923 0.979597 0.816497 4 1 0 -1.010923 0.979597 -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): 311.9520833 311.9518782 188.0456685 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0848820466 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=960784. 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. SCF Done: E(RHF) = -56.1953252444 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.53152 -1.13572 -0.62835 -0.62835 -0.41238 Alpha virt. eigenvalues -- 0.22555 0.32665 0.32665 0.89941 0.89941 Alpha virt. eigenvalues -- 0.96464 1.14188 1.16739 1.16739 1.33362 Alpha virt. eigenvalues -- 1.70368 1.70368 2.20039 2.38835 2.53385 Alpha virt. eigenvalues -- 2.53385 2.75707 2.75707 3.05373 3.34958 Alpha virt. eigenvalues -- 3.34958 3.65077 3.82868 3.82868 4.34971 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.721331 0.360096 0.360096 0.360096 2 H 0.360096 0.428725 -0.028014 -0.028014 3 H 0.360096 -0.028014 0.428725 -0.028014 4 H 0.360096 -0.028014 -0.028014 0.428725 Mulliken charges: 1 1 N -0.801620 2 H 0.267207 3 H 0.267207 4 H 0.267207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 93.4873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7187 Y= 0.0000 Z= 0.0000 Tot= 1.7187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1717 YY= -5.9375 ZZ= -5.9375 XY= 0.8735 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8228 YY= 2.4114 ZZ= 2.4114 XY= 0.8735 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.7512 YYY= -9.9867 ZZZ= 0.0000 XYY= 8.6953 XXY= -6.6939 XXZ= 0.0000 XZZ= 8.2514 YZZ= -2.0830 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.0832 YYYY= -20.1501 ZZZZ= -9.0500 XXXY= 21.7262 XXXZ= 0.0000 YYYX= 13.6564 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -17.9431 XXZZ= -14.5412 YYZZ= -3.6004 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.3426 N-N= 1.208488204663D+01 E-N=-1.559868844143D+02 KE= 5.609910353126D+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 -0.005465679 -0.000000009 0.000000000 2 1 0.001821898 0.001940019 0.000000000 3 1 0.001821890 -0.000970005 -0.001680186 4 1 0.001821890 -0.000970005 0.001680186 ------------------------------------------------------------------- Cartesian Forces: Max 0.005465679 RMS 0.002064039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003367505 RMS 0.001982543 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=-3.39819755D-04 EMin= 5.63503351D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01836457 RMS(Int)= 0.00075308 Iteration 2 RMS(Cart)= 0.00041278 RMS(Int)= 0.00061293 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00061293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 -0.00122 0.00000 -0.00256 -0.00256 1.88717 R2 1.88973 -0.00122 0.00000 -0.00256 -0.00256 1.88717 R3 1.88973 -0.00122 0.00000 -0.00256 -0.00256 1.88717 A1 1.91063 -0.00034 0.00000 -0.02305 -0.02416 1.88647 A2 1.91063 -0.00241 0.00000 -0.02546 -0.02595 1.88468 A3 1.91063 -0.00241 0.00000 -0.02546 -0.02595 1.88468 D1 -2.09439 0.00337 0.00000 0.05940 0.05846 -2.03594 Item Value Threshold Converged? Maximum Force 0.003368 0.000450 NO RMS Force 0.001983 0.000300 NO Maximum Displacement 0.032200 0.001800 NO RMS Displacement 0.018563 0.001200 NO Predicted change in Energy=-1.626952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.361302 0.508054 0.000247 2 1 0 -1.005293 -0.424979 -0.000434 3 1 0 -1.005276 0.975153 0.807933 4 1 0 -1.005178 0.974545 -0.807747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.998645 0.000000 3 H 0.998645 1.616733 0.000000 4 H 0.998645 1.615680 1.615680 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): 310.0323313 309.5978998 192.0138912 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.1101624705 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.14D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\3rdyearlab\NBO analysis\NH3 optimisation\cr1411_NH3_opt.chk" B after Tr= -0.019267 -0.000031 0.000055 Rot= 1.000000 0.000000 -0.000048 -0.000028 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=960784. 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. SCF Done: E(RHF) = -56.1955244951 A.U. after 9 cycles NFock= 9 Conv=0.71D-09 -V/T= 2.0014 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 -0.003068548 0.000084566 -0.000146436 2 1 0.001044712 -0.001386184 0.000137425 3 1 0.001044742 0.000574067 0.001269191 4 1 0.000979095 0.000727551 -0.001260181 ------------------------------------------------------------------- Cartesian Forces: Max 0.003068548 RMS 0.001244464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001708608 RMS 0.001148902 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= -1.99D-04 DEPred=-1.63D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.33D-02 DXNew= 5.0454D-01 2.1979D-01 Trust test= 1.22D+00 RLast= 7.33D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50155 R2 0.02467 0.50155 R3 0.02508 0.02508 0.50238 A1 -0.01231 -0.01231 -0.01230 0.11777 A2 0.00609 0.00609 0.00638 -0.04468 0.12566 A3 0.00609 0.00609 0.00638 -0.04468 -0.03434 D1 -0.02496 -0.02496 -0.02535 0.00560 -0.01206 A3 D1 A3 0.12566 D1 -0.01206 0.03457 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04244 0.15547 0.16000 0.47688 0.47688 Eigenvalues --- 0.55484 RFO step: Lambda=-2.98944574D-05 EMin= 4.24424687D-02 Quartic linear search produced a step of 0.15784. Iteration 1 RMS(Cart)= 0.00478163 RMS(Int)= 0.00015216 Iteration 2 RMS(Cart)= 0.00004307 RMS(Int)= 0.00014477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88717 0.00167 -0.00040 0.00421 0.00380 1.89097 R2 1.88717 0.00167 -0.00040 0.00421 0.00380 1.89097 R3 1.88717 0.00171 -0.00040 0.00431 0.00390 1.89107 A1 1.88647 -0.00024 -0.00381 -0.00465 -0.00873 1.87774 A2 1.88468 -0.00036 -0.00410 -0.00306 -0.00727 1.87741 A3 1.88468 -0.00036 -0.00410 -0.00306 -0.00727 1.87741 D1 -2.03594 0.00066 0.00923 0.00869 0.01769 -2.01825 Item Value Threshold Converged? Maximum Force 0.001709 0.000450 NO RMS Force 0.001149 0.000300 NO Maximum Displacement 0.010727 0.001800 NO RMS Displacement 0.004794 0.001200 NO Predicted change in Energy=-1.987592D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.366978 0.508162 0.000061 2 1 0 -1.003373 -0.424098 -0.000072 3 1 0 -1.003356 0.974400 0.807351 4 1 0 -1.003342 0.974310 -0.807340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000658 0.000000 3 H 1.000658 1.614847 0.000000 4 H 1.000711 1.614691 1.614691 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): 307.6874948 307.6242103 192.3202926 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0883633295 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.14D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\3rdyearlab\NBO analysis\NH3 optimisation\cr1411_NH3_opt.chk" B after Tr= -0.006479 0.000015 -0.000027 Rot= 1.000000 0.000000 0.000039 0.000022 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=960784. 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. SCF Done: E(RHF) = -56.1955445442 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0016 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 -0.000156803 0.000039167 -0.000067819 2 1 0.000062454 -0.000189931 0.000024915 3 1 0.000062454 0.000073383 0.000176943 4 1 0.000031895 0.000077382 -0.000134039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189931 RMS 0.000106803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199639 RMS 0.000124213 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 Update second derivatives using D2CorX and points 1 2 3 DE= -2.00D-05 DEPred=-1.99D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 5.0454D-01 6.9658D-02 Trust test= 1.01D+00 RLast= 2.32D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48766 R2 0.01077 0.48766 R3 0.01220 0.01220 0.49065 A1 -0.00439 -0.00439 -0.00439 0.11469 A2 0.00907 0.00907 0.00873 -0.04774 0.12520 A3 0.00908 0.00908 0.00873 -0.04774 -0.03480 D1 -0.02161 -0.02161 -0.02074 0.00803 -0.01502 A3 D1 A3 0.12520 D1 -0.01502 0.04370 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04632 0.15635 0.16000 0.47688 0.47688 Eigenvalues --- 0.51588 RFO step: Lambda=-1.57007635D-07 EMin= 4.63216851D-02 Quartic linear search produced a step of 0.04055. Iteration 1 RMS(Cart)= 0.00026145 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89097 0.00020 0.00015 0.00023 0.00039 1.89136 R2 1.89097 0.00020 0.00015 0.00023 0.00039 1.89136 R3 1.89107 0.00016 0.00016 0.00013 0.00029 1.89136 A1 1.87774 -0.00002 -0.00035 0.00019 -0.00017 1.87757 A2 1.87741 0.00004 -0.00029 0.00047 0.00018 1.87759 A3 1.87741 0.00004 -0.00029 0.00047 0.00018 1.87759 D1 -2.01825 -0.00001 0.00072 -0.00069 0.00002 -2.01823 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.000386 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-1.088491D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0007 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0007 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0007 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 107.5868 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.5676 -DE/DX = 0.0 ! ! A3 A(3,1,4) 107.5676 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -115.6371 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.366978 0.508162 0.000061 2 1 0 -1.003373 -0.424098 -0.000072 3 1 0 -1.003356 0.974400 0.807351 4 1 0 -1.003342 0.974310 -0.807340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000658 0.000000 3 H 1.000658 1.614847 0.000000 4 H 1.000711 1.614691 1.614691 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): 307.6874948 307.6242103 192.3202926 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.53375 -1.13962 -0.62600 -0.62593 -0.41835 Alpha virt. eigenvalues -- 0.22434 0.32588 0.32589 0.89443 0.89450 Alpha virt. eigenvalues -- 0.96319 1.15937 1.16517 1.16520 1.34551 Alpha virt. eigenvalues -- 1.69630 1.69638 2.16847 2.40032 2.55625 Alpha virt. eigenvalues -- 2.55635 2.72640 2.72658 3.10200 3.33759 Alpha virt. eigenvalues -- 3.33766 3.63844 3.83422 3.83423 4.33650 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.717969 0.358078 0.358078 0.358070 2 H 0.358078 0.435673 -0.028904 -0.028922 3 H 0.358078 -0.028904 0.435673 -0.028922 4 H 0.358070 -0.028922 -0.028922 0.435726 Mulliken charges: 1 1 N -0.792196 2 H 0.264074 3 H 0.264074 4 H 0.264048 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 94.9894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8385 Y= 0.0001 Z= -0.0002 Tot= 1.8385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.4468 YY= -6.0273 ZZ= -6.0278 XY= 0.9343 XZ= 0.0002 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9462 YY= 2.4734 ZZ= 2.4728 XY= 0.9343 XZ= 0.0002 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.7032 YYY= -10.0670 ZZZ= -0.0008 XYY= 8.9717 XXY= -6.8334 XXZ= -0.0006 XZZ= 8.4974 YZZ= -2.1849 YYZ= 0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -116.4188 YYYY= -20.2689 ZZZZ= -9.1450 XXXY= 22.2088 XXXZ= 0.0019 YYYX= 13.9748 YYYZ= 0.0002 ZZZX= 0.0012 ZZZY= -0.0003 XXYY= -18.5031 XXZZ= -15.0311 YYZZ= -3.7122 XXYZ= 0.0002 YYXZ= 0.0000 ZZXY= 3.5383 N-N= 1.208836332951D+01 E-N=-1.559889584592D+02 KE= 5.610845438211D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RHF|6-31G(d,p)|H3N1|CR1411|11-Oct- 2013|0||# opt hf/6-31g(d,p) geom=connectivity nosymm||NH3 Optimisation ||0,1|N,-1.3669781717,0.508161554,0.0000611297|H,-1.0033729619,-0.4240 982206,-0.0000722841|H,-1.0033558901,0.9744003465,0.807351218|H,-1.003 3420464,0.9743104401,-0.8073400636||Version=EM64W-G09RevD.01|HF=-56.19 55445|RMSD=3.395e-009|RMSF=1.068e-004|Dipole=0.7233361,0.0000313,-0.00 00695|Quadrupole=-3.6773712,1.8388909,1.8384803,0.6946132,0.0001546,0. 0002368|PG=C01 [X(H3N1)]||@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 11 12:17:08 2013.