Entering Link 1 = C:\G09W\l1.exe PID= 1640. 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 25-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\alf10\3rdyearlab\NH3\NH3_ALF_II_freqA_Final.chk ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) nosymm geom=connectivity integral=gr id=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-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=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=10,14=-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=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=10,14=-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 freq -------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.41616 -0.3443 0.00006 H -0.05255 -1.27656 -0.00007 H -0.05254 0.12194 0.80735 H -0.05252 0.12185 -0.80734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0007 estimate D2E/DX2 ! ! R2 R(1,3) 1.0007 estimate D2E/DX2 ! ! R3 R(1,4) 1.0007 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.5867 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.5675 estimate D2E/DX2 ! ! A3 A(3,1,4) 107.5676 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -115.6369 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 -0.416159 -0.344297 0.000061 2 1 0 -0.052553 -1.276557 -0.000072 3 1 0 -0.052536 0.121941 0.807351 4 1 0 -0.052522 0.121851 -0.807340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000659 0.000000 3 H 1.000658 1.614846 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): 307.6873014 307.6241674 192.3204106 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0883633843 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 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=1078328. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5570464472 A.U. after 9 cycles Convg = 0.9066D-08 -V/T = 2.0079 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.29887 -0.84775 -0.45686 -0.45680 -0.24824 Alpha virt. eigenvalues -- 0.08522 0.17572 0.17574 0.68006 0.68013 Alpha virt. eigenvalues -- 0.71555 0.88656 0.88659 0.89013 1.12437 Alpha virt. eigenvalues -- 1.42479 1.42487 1.87040 2.09505 2.24265 Alpha virt. eigenvalues -- 2.24274 2.39619 2.39636 2.77417 2.99951 Alpha virt. eigenvalues -- 2.99958 3.25695 3.44655 3.44657 3.93010 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.682030 0.347765 0.347765 0.347751 2 H 0.347765 0.475723 -0.032625 -0.032641 3 H 0.347765 -0.032625 0.475722 -0.032641 4 H 0.347751 -0.032641 -0.032641 0.475777 Mulliken atomic charges: 1 1 N -0.725311 2 H 0.241779 3 H 0.241779 4 H 0.241754 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): = 34.2227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7558 Y= 0.0001 Z= -0.0002 Tot= 1.7558 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8200 YY= -6.0652 ZZ= -6.0655 XY= -0.6044 XZ= 0.0000 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5031 YY= 1.2518 ZZ= 1.2514 XY= -0.6044 XZ= 0.0000 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.1121 YYY= 5.4876 ZZZ= -0.0007 XYY= 2.8806 XXY= 3.3809 XXZ= -0.0004 XZZ= 2.6726 YZZ= 2.8651 YYZ= -0.0005 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.5181 YYYY= -12.6483 ZZZZ= -9.4049 XXXY= -3.4815 XXXZ= 0.0006 YYYX= -2.8805 YYYZ= 0.0006 ZZZX= 0.0004 ZZZY= 0.0003 XXYY= -5.4445 XXZZ= -4.2805 YYZZ= -4.3887 XXYZ= 0.0001 YYXZ= 0.0002 ZZXY= -0.8717 N-N= 1.208836338429D+01 E-N=-1.561029330200D+02 KE= 5.611482669153D+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 -0.017211455 0.000034696 -0.000060751 2 1 0.005746372 -0.012061539 0.000020528 3 1 0.005747000 0.006013184 0.010456093 4 1 0.005718084 0.006013659 -0.010415870 ------------------------------------------------------------------- Cartesian Forces: Max 0.017211455 RMS 0.008319697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013325631 RMS 0.008746382 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 0.47573 R2 0.00000 0.47573 R3 0.00000 0.00000 0.47564 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 0.01019 ITU= 0 Eigenvalues --- 0.06258 0.16000 0.16000 0.47564 0.47573 Eigenvalues --- 0.47573 RFO step: Lambda=-1.16407121D-03 EMin= 6.25787448D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01551912 RMS(Int)= 0.00018938 Iteration 2 RMS(Cart)= 0.00013377 RMS(Int)= 0.00007802 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89097 0.01333 0.00000 0.02794 0.02794 1.91891 R2 1.89097 0.01333 0.00000 0.02794 0.02794 1.91891 R3 1.89107 0.01328 0.00000 0.02786 0.02786 1.91893 A1 1.87774 -0.00023 0.00000 -0.00916 -0.00931 1.86844 A2 1.87741 -0.00104 0.00000 -0.00981 -0.00987 1.86754 A3 1.87741 -0.00104 0.00000 -0.00981 -0.00987 1.86754 D1 -2.01825 0.00131 0.00000 0.02053 0.02041 -1.99784 Item Value Threshold Converged? Maximum Force 0.013326 0.000015 NO RMS Force 0.008746 0.000010 NO Maximum Displacement 0.019761 0.000060 NO RMS Displacement 0.015466 0.000040 NO Predicted change in Energy=-5.834247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.426569 -0.344337 0.000130 2 1 0 -0.049093 -1.287014 -0.000221 3 1 0 -0.049076 0.127299 0.816332 4 1 0 -0.049032 0.126990 -0.816241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015445 0.000000 3 H 1.015445 1.633108 0.000000 4 H 1.015453 1.632573 1.632573 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): 297.7827028 297.5769095 188.1014017 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9159735528 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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=1078328. SCF Done: E(RB3LYP) = -56.5576839180 A.U. after 8 cycles Convg = 0.6267D-09 -V/T = 2.0091 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 -0.004524571 0.000039678 -0.000068154 2 1 0.001518964 -0.000146524 0.000060915 3 1 0.001519040 0.000020344 0.000157158 4 1 0.001486568 0.000086502 -0.000149918 ------------------------------------------------------------------- Cartesian Forces: Max 0.004524571 RMS 0.001510597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001824761 RMS 0.001149953 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= -6.37D-04 DEPred=-5.83D-04 R= 1.09D+00 SS= 1.41D+00 RLast= 5.51D-02 DXNew= 5.0454D-01 1.6529D-01 Trust test= 1.09D+00 RLast= 5.51D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47751 R2 0.00178 0.47751 R3 0.00159 0.00159 0.47704 A1 0.01889 0.01889 0.01882 0.15811 A2 0.02326 0.02326 0.02318 -0.00196 0.15803 A3 0.02326 0.02326 0.02318 -0.00196 -0.00197 D1 -0.00867 -0.00867 -0.00864 0.00019 0.00007 A3 D1 A3 0.15803 D1 0.00007 0.01041 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05717 0.15608 0.16000 0.47566 0.47573 Eigenvalues --- 0.48888 RFO step: Lambda=-1.14652681D-04 EMin= 5.71676783D-02 Quartic linear search produced a step of 0.13193. Iteration 1 RMS(Cart)= 0.01051410 RMS(Int)= 0.00029959 Iteration 2 RMS(Cart)= 0.00017998 RMS(Int)= 0.00023093 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91891 0.00070 0.00369 0.00082 0.00450 1.92342 R2 1.91891 0.00070 0.00369 0.00082 0.00450 1.92342 R3 1.91893 0.00071 0.00368 0.00085 0.00453 1.92345 A1 1.86844 -0.00038 -0.00123 -0.01524 -0.01689 1.85155 A2 1.86754 -0.00147 -0.00130 -0.01545 -0.01692 1.85062 A3 1.86754 -0.00147 -0.00130 -0.01545 -0.01692 1.85062 D1 -1.99784 0.00182 0.00269 0.03218 0.03450 -1.96333 Item Value Threshold Converged? Maximum Force 0.001825 0.000015 NO RMS Force 0.001150 0.000010 NO Maximum Displacement 0.021829 0.000060 NO RMS Displacement 0.010583 0.000040 NO Predicted change in Energy=-6.066552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.438121 -0.344342 0.000139 2 1 0 -0.045243 -1.283289 -0.000230 3 1 0 -0.045226 0.125444 0.813102 4 1 0 -0.045181 0.125126 -0.813011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017829 0.000000 3 H 1.017828 1.626665 0.000000 4 H 1.017848 1.626114 1.626114 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): 294.5045528 294.2981417 189.5972413 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8941609450 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 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=1078328. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577636818 A.U. after 9 cycles Convg = 0.3554D-09 -V/T = 2.0092 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 -0.000748680 0.000045184 -0.000078204 2 1 0.000262175 0.000359421 0.000063700 3 1 0.000262243 -0.000234894 -0.000279357 4 1 0.000224262 -0.000169712 0.000293861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748680 RMS 0.000307963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000503242 RMS 0.000318368 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= -7.98D-05 DEPred=-6.07D-05 R= 1.31D+00 SS= 1.41D+00 RLast= 4.59D-02 DXNew= 5.0454D-01 1.3777D-01 Trust test= 1.31D+00 RLast= 4.59D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49126 R2 0.01554 0.49127 R3 0.01532 0.01532 0.49075 A1 0.04476 0.04475 0.04481 0.12486 A2 0.03231 0.03231 0.03231 -0.03456 0.13412 A3 0.03230 0.03231 0.03231 -0.03456 -0.02588 D1 0.01240 0.01239 0.01247 0.00356 -0.00831 A3 D1 A3 0.13412 D1 -0.00831 0.02702 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04276 0.15219 0.16000 0.47566 0.47573 Eigenvalues --- 0.52939 RFO step: Lambda=-1.52602763D-06 EMin= 4.27561506D-02 Quartic linear search produced a step of 0.28112. Iteration 1 RMS(Cart)= 0.00349758 RMS(Int)= 0.00008293 Iteration 2 RMS(Cart)= 0.00001618 RMS(Int)= 0.00008112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92342 -0.00023 0.00127 -0.00087 0.00040 1.92381 R2 1.92342 -0.00023 0.00127 -0.00087 0.00040 1.92381 R3 1.92345 -0.00023 0.00127 -0.00087 0.00040 1.92386 A1 1.85155 -0.00017 -0.00475 -0.00090 -0.00579 1.84575 A2 1.85062 -0.00037 -0.00476 -0.00025 -0.00506 1.84556 A3 1.85062 -0.00037 -0.00476 -0.00025 -0.00506 1.84556 D1 -1.96333 0.00050 0.00970 0.00122 0.01079 -1.95255 Item Value Threshold Converged? Maximum Force 0.000503 0.000015 NO RMS Force 0.000318 0.000010 NO Maximum Displacement 0.006434 0.000060 NO RMS Displacement 0.003504 0.000040 NO Predicted change in Energy=-5.160725D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.441525 -0.344283 0.000037 2 1 0 -0.044091 -1.281538 -0.000044 3 1 0 -0.044074 0.124408 0.811678 4 1 0 -0.044080 0.124351 -0.811670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018038 0.000000 3 H 1.018037 1.623446 0.000000 4 H 1.018061 1.623349 1.623349 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): 293.7102118 293.6739981 190.2791019 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8936573728 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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=1078328. SCF Done: E(RB3LYP) = -56.5577687059 A.U. after 7 cycles Convg = 0.1895D-08 -V/T = 2.0091 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 0.000055306 0.000016772 -0.000029086 2 1 -0.000013722 0.000060245 0.000012711 3 1 -0.000013673 -0.000041120 -0.000045814 4 1 -0.000027911 -0.000035896 0.000062189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062189 RMS 0.000038813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077008 RMS 0.000044462 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.02D-06 DEPred=-5.16D-06 R= 9.74D-01 SS= 1.41D+00 RLast= 1.42D-02 DXNew= 5.0454D-01 4.2592D-02 Trust test= 9.74D-01 RLast= 1.42D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47604 R2 0.00032 0.47605 R3 0.00016 0.00016 0.47568 A1 0.01773 0.01773 0.01774 0.11216 A2 0.01997 0.01997 0.01941 -0.04446 0.12964 A3 0.01997 0.01997 0.01941 -0.04445 -0.03036 D1 -0.00492 -0.00493 -0.00390 0.00272 -0.01390 A3 D1 A3 0.12964 D1 -0.01390 0.03413 ITU= 1 1 1 0 Eigenvalues --- 0.04489 0.15321 0.16000 0.47567 0.47573 Eigenvalues --- 0.48188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.06493897D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01609 -0.01609 Iteration 1 RMS(Cart)= 0.00011240 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92381 -0.00006 0.00001 -0.00013 -0.00012 1.92369 R2 1.92381 -0.00006 0.00001 -0.00013 -0.00012 1.92369 R3 1.92386 -0.00008 0.00001 -0.00016 -0.00016 1.92370 A1 1.84575 -0.00002 -0.00009 -0.00007 -0.00016 1.84559 A2 1.84556 0.00000 -0.00008 0.00010 0.00002 1.84558 A3 1.84556 0.00000 -0.00008 0.00010 0.00002 1.84558 D1 -1.95255 0.00002 0.00017 -0.00001 0.00017 -1.95238 Item Value Threshold Converged? Maximum Force 0.000077 0.000015 NO RMS Force 0.000044 0.000010 NO Maximum Displacement 0.000174 0.000060 NO RMS Displacement 0.000112 0.000040 NO Predicted change in Energy=-1.600318D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.441531 -0.344266 0.000007 2 1 0 -0.044085 -1.281446 -0.000003 3 1 0 -0.044067 0.124325 0.811619 4 1 0 -0.044087 0.124324 -0.811623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017974 0.000000 3 H 1.017973 1.623245 0.000000 4 H 1.017979 1.623243 1.623242 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): 293.7284748 293.7276836 190.3114128 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944947312 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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=1078328. SCF Done: E(RB3LYP) = -56.5577687230 A.U. after 5 cycles Convg = 0.4053D-08 -V/T = 2.0091 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 0.000004878 0.000002628 -0.000004548 2 1 -0.000000910 0.000002791 0.000000640 3 1 -0.000000870 -0.000001951 -0.000002096 4 1 -0.000003098 -0.000003468 0.000006004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006004 RMS 0.000003254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000007597 RMS 0.000003291 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= -1.71D-08 DEPred=-1.60D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.28D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47284 R2 -0.00288 0.47286 R3 -0.01182 -0.01181 0.45160 A1 -0.00546 -0.00546 -0.01012 0.10384 A2 0.01279 0.01279 0.01141 -0.04660 0.12915 A3 0.01279 0.01279 0.01141 -0.04661 -0.03086 D1 -0.02421 -0.02422 -0.02354 0.00154 -0.01365 A3 D1 A3 0.12914 D1 -0.01365 0.03898 ITU= 0 1 1 1 0 Eigenvalues --- 0.04531 0.15223 0.16000 0.44671 0.47573 Eigenvalues --- 0.48114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07712 -0.07846 0.00134 Iteration 1 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92369 0.00000 -0.00001 0.00000 -0.00001 1.92368 R2 1.92369 0.00000 -0.00001 0.00000 -0.00001 1.92368 R3 1.92370 -0.00001 -0.00001 -0.00001 -0.00002 1.92368 A1 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 A2 1.84558 0.00000 0.00001 0.00000 0.00001 1.84559 A3 1.84558 0.00000 0.00001 0.00000 0.00001 1.84559 D1 -1.95238 0.00000 0.00000 0.00000 0.00000 -1.95239 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000008 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-9.199107D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7446 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.744 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.744 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8633 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.441531 -0.344266 0.000007 2 1 0 -0.044085 -1.281446 -0.000003 3 1 0 -0.044067 0.124325 0.811619 4 1 0 -0.044087 0.124324 -0.811623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017974 0.000000 3 H 1.017973 1.623245 0.000000 4 H 1.017979 1.623243 1.623242 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): 293.7284748 293.7276836 190.3114128 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88553 1.13373 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83050 2.09378 2.24222 Alpha virt. eigenvalues -- 2.24222 2.34638 2.34639 2.79257 2.95068 Alpha virt. eigenvalues -- 2.95068 3.19852 3.42896 3.42896 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703111 0.337973 0.337973 0.337972 2 H 0.337973 0.487755 -0.032369 -0.032369 3 H 0.337973 -0.032369 0.487754 -0.032369 4 H 0.337972 -0.032369 -0.032369 0.487757 Mulliken atomic charges: 1 1 N -0.717029 2 H 0.239010 3 H 0.239010 4 H 0.239009 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): = 35.0641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8465 Y= 0.0000 Z= 0.0000 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9127 YY= -6.1591 ZZ= -6.1591 XY= -0.6357 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5024 YY= 1.2512 ZZ= 1.2512 XY= -0.6357 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6231 YYY= 5.5923 ZZZ= -0.0001 XYY= 3.0534 XXY= 3.4126 XXZ= -0.0001 XZZ= 2.8346 YZZ= 2.8892 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.4774 YYYY= -13.0372 ZZZZ= -9.7162 XXXY= -3.6572 XXXZ= 0.0001 YYYX= -3.0666 YYYZ= 0.0001 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -5.6357 XXZZ= -4.4609 YYZZ= -4.4981 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.9121 N-N= 1.189449473124D+01 E-N=-1.556685164017D+02 KE= 5.604583784076D+01 1|1|UNPC-CHWS-264|FOpt|RB3LYP|6-31G(d,p)|H3N1|ALF10|25-Feb-2013|0||# o pt=tight freq b3lyp/6-31g(d,p) nosymm geom=connectivity integral=grid= ultrafine||NH3 freq||0,1|N,-0.4415307799,-0.3442657302,0.000006898|H,- 0.0440845264,-1.2814458295,-0.0000028206|H,-0.0440673279,0.1243254877, 0.8116191871|H,-0.0440873658,0.124324072,-0.8116232645||Version=EM64W- G09RevC.01|HF=-56.5577687|RMSD=4.053e-009|RMSF=3.254e-006|Dipole=0.726 4622,-0.0000022,-0.0000117|Quadrupole=-1.8604599,0.9302358,0.9302242,- 0.4726012,0.0000353,0.0000151|PG=C01 [X(H3N1)]||@ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 14:14:24 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(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=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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\alf10\3rdyearlab\NH3\NH3_ALF_II_freqA_Final.chk -------- NH3 freq -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.4415307799,-0.3442657302,0.000006898 H,0,-0.0440845264,-1.2814458295,-0.0000028206 H,0,-0.0440673279,0.1243254877,0.8116191871 H,0,-0.0440873658,0.124324072,-0.8116232645 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.018 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.018 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7446 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.744 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.744 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.8633 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 -0.441531 -0.344266 0.000007 2 1 0 -0.044085 -1.281446 -0.000003 3 1 0 -0.044067 0.124325 0.811619 4 1 0 -0.044087 0.124324 -0.811623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017974 0.000000 3 H 1.017973 1.623245 0.000000 4 H 1.017979 1.623243 1.623242 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): 293.7284748 293.7276836 190.3114128 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944947312 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\alf10\3rdyearlab\NH3\NH3_ALF_II_freqA_Final.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=1078328. SCF Done: E(RB3LYP) = -56.5577687230 A.U. after 1 cycles Convg = 0.6509D-09 -V/T = 2.0091 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes 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=930036. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5. 12 vectors produced by pass 0 Test12= 8.33D-16 6.67D-09 XBig12= 4.73D+00 1.13D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.33D-16 6.67D-09 XBig12= 3.33D-01 2.77D-01. 12 vectors produced by pass 2 Test12= 8.33D-16 6.67D-09 XBig12= 2.61D-03 1.93D-02. 12 vectors produced by pass 3 Test12= 8.33D-16 6.67D-09 XBig12= 1.35D-06 4.92D-04. 11 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 3.58D-10 1.05D-05. 4 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 9.35D-14 1.21D-07. Inverted reduced A of dimension 63 with in-core refinement. Isotropic polarizability for W= 0.000000 8.57 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 -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88553 1.13373 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83050 2.09378 2.24222 Alpha virt. eigenvalues -- 2.24222 2.34638 2.34639 2.79257 2.95068 Alpha virt. eigenvalues -- 2.95068 3.19852 3.42896 3.42896 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703111 0.337973 0.337973 0.337972 2 H 0.337973 0.487755 -0.032369 -0.032369 3 H 0.337973 -0.032369 0.487754 -0.032369 4 H 0.337972 -0.032369 -0.032369 0.487757 Mulliken atomic charges: 1 1 N -0.717029 2 H 0.239010 3 H 0.239010 4 H 0.239009 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 -0.391069 2 H 0.130357 3 H 0.130357 4 H 0.130355 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): = 35.0641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8465 Y= 0.0000 Z= 0.0000 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9127 YY= -6.1591 ZZ= -6.1591 XY= -0.6357 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5024 YY= 1.2512 ZZ= 1.2512 XY= -0.6357 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6231 YYY= 5.5923 ZZZ= -0.0001 XYY= 3.0534 XXY= 3.4126 XXZ= -0.0001 XZZ= 2.8346 YZZ= 2.8892 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.4774 YYYY= -13.0372 ZZZZ= -9.7162 XXXY= -3.6572 XXXZ= 0.0001 YYYX= -3.0666 YYYZ= 0.0001 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -5.6357 XXZZ= -4.4609 YYZZ= -4.4981 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.9121 N-N= 1.189449473124D+01 E-N=-1.556685162107D+02 KE= 5.604583775121D+01 Exact polarizability: 6.068 0.000 9.826 0.000 0.000 9.826 Approx polarizability: 7.117 0.000 11.922 0.000 0.000 11.922 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 --- -3.7752 0.0011 0.0013 0.0013 5.2394 7.0728 Low frequencies --- 1089.3784 1693.9290 1693.9383 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 1089.3784 1693.9290 1693.9383 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8251 1.7995 1.7996 IR Inten -- 145.4234 13.5567 13.5568 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 0.04 -0.05 0.00 -0.05 -0.04 2 1 -0.53 -0.21 0.00 0.17 0.10 0.57 -0.20 -0.11 0.50 3 1 -0.53 0.11 0.18 0.08 -0.64 0.32 0.25 0.14 -0.24 4 1 -0.53 0.11 -0.18 -0.25 -0.05 -0.20 -0.05 0.66 0.35 4 5 6 A A A Frequencies -- 3461.3048 3589.8342 3589.8762 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2510 8.2635 8.2637 IR Inten -- 1.0595 0.2701 0.2699 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.00 0.00 0.00 -0.05 0.06 0.00 0.06 0.05 2 1 -0.18 0.55 0.00 -0.21 0.51 0.02 0.23 -0.55 0.02 3 1 -0.18 -0.27 -0.47 -0.09 -0.13 -0.18 -0.30 -0.35 -0.63 4 1 -0.18 -0.27 0.48 0.30 0.36 -0.64 0.07 0.10 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.14425 6.14427 9.48309 X 0.00001 0.00000 1.00000 Y 0.88729 -0.46121 -0.00001 Z 0.46121 0.88729 -0.00001 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09673 14.09669 9.13350 Rotational constants (GHZ): 293.72847 293.72768 190.31141 Zero-point vibrational energy 90427.3 (Joules/Mol) 21.61264 (Kcal/Mol) Vibrational temperatures: 1567.37 2437.18 2437.20 4980.04 5164.96 (Kelvin) 5165.02 Zero-point correction= 0.034442 (Hartree/Particle) Thermal correction to Energy= 0.037305 Thermal correction to Enthalpy= 0.038249 Thermal correction to Gibbs Free Energy= 0.015366 Sum of electronic and zero-point Energies= -56.523327 Sum of electronic and thermal Energies= -56.520464 Sum of electronic and thermal Enthalpies= -56.519520 Sum of electronic and thermal Free Energies= -56.542403 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.326 48.162 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.646 Vibrational 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.855647D-07 -7.067706 -16.273994 Total V=0 0.594908D+09 8.774450 20.203918 Vib (Bot) 0.144663D-15 -15.839642 -36.472123 Vib (V=0) 0.100581D+01 0.002514 0.005788 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214186D+03 2.330791 5.366844 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000004880 0.000002631 -0.000004553 2 1 -0.000000910 0.000002792 0.000000640 3 1 -0.000000870 -0.000001952 -0.000002096 4 1 -0.000003100 -0.000003471 0.000006009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006009 RMS 0.000003256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007603 RMS 0.000003294 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 0.44951 R2 -0.00256 0.44952 R3 -0.00256 -0.00256 0.44950 A1 0.00870 0.00871 -0.00722 0.05336 A2 0.02140 -0.00142 0.02398 -0.04151 0.14022 A3 -0.00142 0.02140 0.02397 -0.04151 -0.02110 D1 -0.01807 -0.01808 -0.01191 -0.02513 -0.00319 A3 D1 A3 0.14022 D1 -0.00319 0.03079 ITU= 0 Eigenvalues --- 0.04540 0.15059 0.15954 0.44970 0.45386 Eigenvalues --- 0.45404 Angle between quadratic step and forces= 24.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000656 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 1.92369 0.00000 0.00000 -0.00001 -0.00001 1.92368 R2 1.92369 0.00000 0.00000 -0.00001 -0.00001 1.92368 R3 1.92370 -0.00001 0.00000 -0.00002 -0.00002 1.92368 A1 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 A2 1.84558 0.00000 0.00000 0.00001 0.00001 1.84559 A3 1.84558 0.00000 0.00000 0.00001 0.00001 1.84559 D1 -1.95238 0.00000 0.00000 0.00000 0.00000 -1.95238 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000008 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-9.238792D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7446 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.744 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.744 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8633 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-264|Freq|RB3LYP|6-31G(d,p)|H3N1|ALF10|25-Feb-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq||N H3 freq||0,1|N,-0.4415307799,-0.3442657302,0.000006898|H,-0.0440845264 ,-1.2814458295,-0.0000028206|H,-0.0440673279,0.1243254877,0.8116191871 |H,-0.0440873658,0.124324072,-0.8116232645||Version=EM64W-G09RevC.01|H F=-56.5577687|RMSD=6.509e-010|RMSF=3.256e-006|ZeroPoint=0.0344419|Ther mal=0.0373048|Dipole=0.7264622,-0.0000022,-0.0000117|DipoleDeriv=-0.55 54606,0.0000043,0.0000003,0.0000018,-0.3088753,-0.0000022,0.0000032,-0 .0000022,-0.3088718,0.1851555,0.186134,-0.0000002,0.093775,0.044588,-0 .000001,0.,-0.0000025,0.1613285,0.1851501,-0.0930691,-0.1611995,-0.046 8893,0.1321443,-0.0505485,-0.0812142,-0.0505482,0.0737766,0.185155,-0. 0930692,0.1611994,-0.0468875,0.132143,0.0505517,0.0812111,0.050553,0.0 737666|Polar=6.0676332,0.0000415,9.8263642,0.0000139,-0.0000154,9.8263 822|PG=C01 [X(H3N1)]|NImag=0||0.22812076,-0.00000223,0.63159043,0.0000 1137,0.00000945,0.63157545,-0.07603814,0.17856623,0.00000058,0.0758297 1,0.11894522,-0.36066893,-0.00000321,-0.14161987,0.39659466,0.00000039 ,-0.00000384,-0.06038416,-0.00000071,0.00000315,0.05982570,-0.07604517 ,-0.08928583,-0.15464546,0.00010429,0.01133742,0.01478525,0.07583655,- 0.05947514,-0.13546244,-0.13003152,-0.01847379,-0.01796269,-0.03437897 ,0.07081317,0.14402445,-0.10301230,-0.13003156,-0.28559652,-0.00242596 ,0.00278194,0.00027917,0.12264957,0.14583009,0.31240186,-0.07603745,-0 .08927817,0.15463351,0.00010414,0.01133723,-0.01478493,0.00010433,0.00 713576,-0.01721131,0.07582897,-0.05946784,-0.13545906,0.13002528,-0.01 847257,-0.01796303,0.03437965,0.00713524,0.00940068,-0.01858047,0.0708 0518,0.14402141,0.10300054,0.13002594,-0.28559476,0.00242609,-0.002781 88,0.00027929,0.01721064,0.01858040,-0.02708450,-0.12263727,-0.1458244 7,0.31239998||-0.00000488,-0.00000263,0.00000455,0.00000091,-0.0000027 9,-0.00000064,0.00000087,0.00000195,0.00000210,0.00000310,0.00000347,- 0.00000601|||@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 14:14:37 2013.