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 20-Feb-2013 ****************************************** %chk=H:\3rdyearlab\BH3\NH3\NH3_optimisation.chk --------------------------------------------- # opt hf/6-311g(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=4,6=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=4,6=6,7=101,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 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 ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -1.71039 -1.24189 0.8165 H -1.37707 -2.18471 0.8165 H -1.37705 -0.77049 1.63299 H -1.37705 -0.77049 0. 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 -1.710388 -1.241892 0.816497 2 1 0 -1.377066 -2.184705 0.816497 3 1 0 -1.377049 -0.770492 1.632993 4 1 0 -1.377049 -0.770492 0.000000 --------------------------------------------------------------------- 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 311.9518750 188.0456660 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0848819750 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=1090175. SCF Done: E(RHF) = -56.2101421319 A.U. after 10 cycles Convg = 0.9039D-08 -V/T = 1.9995 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.52134 -1.13625 -0.63048 -0.63048 -0.41495 Alpha virt. eigenvalues -- 0.15915 0.23118 0.23118 0.52571 0.52571 Alpha virt. eigenvalues -- 0.65216 0.82174 0.95990 0.95990 1.11258 Alpha virt. eigenvalues -- 1.37262 1.37262 1.79119 1.86844 1.89894 Alpha virt. eigenvalues -- 1.89894 2.21619 2.21619 2.41494 2.66224 Alpha virt. eigenvalues -- 2.66224 2.81507 3.01929 3.01929 3.20382 Alpha virt. eigenvalues -- 3.47392 3.47392 4.37812 5.28362 5.28362 Alpha virt. eigenvalues -- 37.07716 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.415955 0.387585 0.387585 0.387585 2 H 0.387585 0.484006 -0.032247 -0.032247 3 H 0.387585 -0.032247 0.484006 -0.032247 4 H 0.387585 -0.032247 -0.032247 0.484006 Mulliken atomic charges: 1 1 N -0.578710 2 H 0.192903 3 H 0.192903 4 H 0.192903 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): = 201.1884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6010 Y= 0.0000 Z= 0.0000 Tot= 1.6010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.0966 YY= -5.9571 ZZ= -5.9572 XY= -1.9882 XZ= 1.3072 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4263 YY= 2.7132 ZZ= 2.7131 XY= -1.9882 XZ= 1.3072 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 57.0316 YYY= 21.2752 ZZZ= -14.5921 XYY= 12.8648 XXY= 17.5063 XXZ= -11.5098 XZZ= 11.4631 YZZ= 8.3173 YYZ= -4.8640 XYZ= -1.6233 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -184.3885 YYYY= -59.7294 ZZZZ= -32.9980 XXXY= -70.8268 XXXZ= 46.5661 YYYX= -40.6367 YYYZ= 17.3712 ZZZX= 26.3358 ZZZY= 20.3733 XXYY= -43.0298 XXZZ= -30.6869 YYZZ= -18.4987 XXYZ= 14.2938 YYXZ= 10.5040 ZZXY= -15.3966 N-N= 1.208488197504D+01 E-N=-1.561630678286D+02 KE= 5.624001656195D+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 -0.005987259 -0.000000007 0.000000006 2 1 0.001995757 0.001984011 0.000000000 3 1 0.001995749 -0.000992004 -0.001718284 4 1 0.001995752 -0.000992000 0.001718278 ------------------------------------------------------------------- Cartesian Forces: Max 0.005987259 RMS 0.002228710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003621850 RMS 0.002104565 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=-3.91061768D-04 EMin= 5.63503346D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01966551 RMS(Int)= 0.00086990 Iteration 2 RMS(Cart)= 0.00047762 RMS(Int)= 0.00070724 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00070724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 -0.00121 0.00000 -0.00253 -0.00253 1.88720 R2 1.88973 -0.00121 0.00000 -0.00253 -0.00253 1.88720 R3 1.88973 -0.00121 0.00000 -0.00253 -0.00253 1.88720 A1 1.91063 -0.00037 0.00000 -0.02476 -0.02604 1.88459 A2 1.91063 -0.00259 0.00000 -0.02736 -0.02793 1.88270 A3 1.91063 -0.00259 0.00000 -0.02736 -0.02793 1.88270 D1 -2.09439 0.00362 0.00000 0.06383 0.06273 -2.03166 Item Value Threshold Converged? Maximum Force 0.003622 0.000450 NO RMS Force 0.002105 0.000300 NO Maximum Displacement 0.034652 0.001800 NO RMS Displacement 0.019893 0.001200 NO Predicted change in Energy=-1.866489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.728725 -1.242042 0.816757 2 1 0 -1.370988 -2.174433 0.816040 3 1 0 -1.370971 -0.775233 1.623869 4 1 0 -1.370868 -0.775873 0.009321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.998664 0.000000 3 H 0.998664 1.615657 0.000000 4 H 0.998664 1.614549 1.614549 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): 309.8041375 309.3480277 192.2785605 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.1106340260 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 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= 205 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=1090175. SCF Done: E(RHF) = -56.2103739371 A.U. after 9 cycles Convg = 0.1751D-08 -V/T = 1.9992 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 -0.003278111 0.000088066 -0.000152493 2 1 0.001115629 -0.001420440 0.000143076 3 1 0.001115659 0.000586300 0.001301681 4 1 0.001046823 0.000746074 -0.001292264 ------------------------------------------------------------------- Cartesian Forces: Max 0.003278111 RMS 0.001312282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001768194 RMS 0.001196609 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= -2.32D-04 DEPred=-1.87D-04 R= 1.24D+00 SS= 1.41D+00 RLast= 7.87D-02 DXNew= 5.0454D-01 2.3609D-01 Trust test= 1.24D+00 RLast= 7.87D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49951 R2 0.02263 0.49951 R3 0.02300 0.02300 0.50027 A1 -0.01130 -0.01130 -0.01129 0.11746 A2 0.00623 0.00623 0.00651 -0.04492 0.12544 A3 0.00623 0.00623 0.00651 -0.04492 -0.03456 D1 -0.02392 -0.02392 -0.02430 0.00560 -0.01209 A3 D1 A3 0.12544 D1 -0.01209 0.03474 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04242 0.15520 0.16000 0.47688 0.47688 Eigenvalues --- 0.54853 RFO step: Lambda=-3.26685486D-05 EMin= 4.24220830D-02 Quartic linear search produced a step of 0.17024. Iteration 1 RMS(Cart)= 0.00519320 RMS(Int)= 0.00018506 Iteration 2 RMS(Cart)= 0.00005049 RMS(Int)= 0.00017676 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88720 0.00173 -0.00043 0.00444 0.00401 1.89121 R2 1.88720 0.00173 -0.00043 0.00444 0.00401 1.89121 R3 1.88720 0.00177 -0.00043 0.00454 0.00411 1.89131 A1 1.88459 -0.00026 -0.00443 -0.00470 -0.00946 1.87513 A2 1.88270 -0.00041 -0.00475 -0.00307 -0.00796 1.87475 A3 1.88270 -0.00041 -0.00475 -0.00307 -0.00796 1.87475 D1 -2.03166 0.00073 0.01068 0.00870 0.01910 -2.01256 Item Value Threshold Converged? Maximum Force 0.001768 0.000450 NO RMS Force 0.001197 0.000300 NO Maximum Displacement 0.011612 0.001800 NO RMS Displacement 0.005208 0.001200 NO Predicted change in Energy=-2.293020D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.734870 -1.241932 0.816566 2 1 0 -1.368911 -2.173404 0.816412 3 1 0 -1.368894 -0.776068 1.623164 4 1 0 -1.368878 -0.776176 0.009845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000783 0.000000 3 H 1.000783 1.613505 0.000000 4 H 1.000838 1.613318 1.613318 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): 307.3090722 307.2337047 192.6453174 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0877983132 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 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=1090175. SCF Done: E(RHF) = -56.2103968037 A.U. after 8 cycles Convg = 0.7958D-08 -V/T = 1.9993 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 -0.000154689 0.000042108 -0.000072915 2 1 0.000062595 -0.000193312 0.000028779 3 1 0.000062595 0.000071727 0.000181803 4 1 0.000029499 0.000079477 -0.000137668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193312 RMS 0.000108547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000202809 RMS 0.000126958 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= -2.29D-05 DEPred=-2.29D-05 R= 9.97D-01 SS= 1.41D+00 RLast= 2.51D-02 DXNew= 5.0454D-01 7.5298D-02 Trust test= 9.97D-01 RLast= 2.51D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48614 R2 0.00925 0.48614 R3 0.01053 0.01053 0.48881 A1 -0.00428 -0.00428 -0.00430 0.11480 A2 0.00876 0.00876 0.00841 -0.04762 0.12545 A3 0.00876 0.00876 0.00841 -0.04762 -0.03455 D1 -0.02124 -0.02124 -0.02044 0.00785 -0.01525 A3 D1 A3 0.12545 D1 -0.01525 0.04351 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04676 0.15624 0.16000 0.47687 0.47688 Eigenvalues --- 0.51084 RFO step: Lambda=-1.81018366D-07 EMin= 4.67552450D-02 Quartic linear search produced a step of 0.03498. Iteration 1 RMS(Cart)= 0.00028471 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89121 0.00020 0.00014 0.00025 0.00039 1.89160 R2 1.89121 0.00020 0.00014 0.00025 0.00039 1.89160 R3 1.89131 0.00016 0.00014 0.00015 0.00030 1.89161 A1 1.87513 -0.00003 -0.00033 0.00016 -0.00017 1.87496 A2 1.87475 0.00005 -0.00028 0.00051 0.00023 1.87497 A3 1.87475 0.00005 -0.00028 0.00051 0.00023 1.87497 D1 -2.01256 -0.00001 0.00067 -0.00069 -0.00002 -2.01258 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.000426 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-1.164435D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0008 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0008 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0008 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 107.4373 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.415 -DE/DX = 0.0 ! ! A3 A(3,1,4) 107.415 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -115.3111 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.734870 -1.241932 0.816566 2 1 0 -1.368911 -2.173404 0.816412 3 1 0 -1.368894 -0.776068 1.623164 4 1 0 -1.368878 -0.776176 0.009845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000783 0.000000 3 H 1.000783 1.613505 0.000000 4 H 1.000838 1.613318 1.613318 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): 307.3090722 307.2337047 192.6453174 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.52381 -1.14011 -0.62771 -0.62762 -0.42122 Alpha virt. eigenvalues -- 0.15809 0.23094 0.23095 0.52293 0.52300 Alpha virt. eigenvalues -- 0.66687 0.82007 0.95957 0.95957 1.11428 Alpha virt. eigenvalues -- 1.35941 1.35956 1.80524 1.83766 1.90788 Alpha virt. eigenvalues -- 1.90797 2.19511 2.19523 2.44896 2.66798 Alpha virt. eigenvalues -- 2.66816 2.84785 3.01256 3.01262 3.16762 Alpha virt. eigenvalues -- 3.47570 3.47578 4.41467 5.26827 5.26864 Alpha virt. eigenvalues -- 37.07366 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.405573 0.386317 0.386317 0.386298 2 H 0.386317 0.492284 -0.033382 -0.033401 3 H 0.386317 -0.033382 0.492284 -0.033401 4 H 0.386298 -0.033401 -0.033401 0.492362 Mulliken atomic charges: 1 1 N -0.564505 2 H 0.188182 3 H 0.188182 4 H 0.188142 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): = 203.2445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7261 Y= 0.0001 Z= -0.0002 Tot= 1.7261 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4719 YY= -6.0453 ZZ= -6.0460 XY= -2.1437 XZ= 1.4097 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6175 YY= 2.8091 ZZ= 2.8084 XY= -2.1437 XZ= 1.4097 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.3892 YYY= 21.6615 ZZZ= -14.8100 XYY= 13.3419 XXY= 17.9729 XXZ= -11.8171 XZZ= 11.8315 YZZ= 8.3709 YYZ= -4.9378 XYZ= -1.7514 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -189.6261 YYYY= -60.9134 ZZZZ= -33.4362 XXXY= -72.5146 XXXZ= 47.6777 YYYX= -42.0305 YYYZ= 17.6905 ZZZX= 27.1030 ZZZY= 20.5042 XXYY= -44.3079 XXZZ= -31.6377 YYZZ= -18.5807 XXYZ= 14.6769 YYXZ= 10.8963 ZZXY= -15.7601 N-N= 1.208779831324D+01 E-N=-1.561626290341D+02 KE= 5.624718248219D+01 1|1|UNPC-CHWS-265|FOpt|RHF|6-311G(d,p)|H3N1|AJG110|20-Feb-2013|0||# op t hf/6-311g(d,p) geom=connectivity nosymm||NH3_Optimisation||0,1|N,-1. 7348702771,-1.2419319321,0.8165662208|H,-1.3689108301,-2.17340436,0.81 64115408|H,-1.368893772,-0.7760684432,1.6231637907|H,-1.3688781507,-0. 7761758747,0.0098453777||Version=EM64W-G09RevC.01|HF=-56.2103968|RMSD= 7.958e-009|RMSF=1.085e-004|Dipole=0.6791015,0.0000372,-0.0000788|Quadr upole=-4.1764608,2.0884697,2.0879911,-1.5938221,1.0480516,0.0005974|PG =C01 [X(H3N1)]||@ Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 20 16:29:45 2013.