Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4444. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 27-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\rj1011\Chemistry\Year 3\Computing Labs\Inorganic\Day 3 - M Os\NH3Freq_5.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq hf/6-31g(d,p) nosymm geom=connectivity opt=tight scf=conver=9 i nt=ultrafine ---------------------------------------------------------------------- 1/7=10,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- NH3freq_5 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.25222 -0.80331 0.00006 H 0.11138 -1.73557 -0.00007 H 0.1114 -0.33708 0.80735 H 0.11141 -0.33717 -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) 107.5868 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.5676 estimate D2E/DX2 ! ! A3 A(3,1,4) 107.5676 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -115.6371 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.252224 -0.803314 0.000061 2 1 0 0.111381 -1.735574 -0.000072 3 1 0 0.111398 -0.337075 0.807351 4 1 0 0.111412 -0.337165 -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 1.614692 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): 307.6875524 307.6242419 192.3202730 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 12.0883636187 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 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -56.1955445443 A.U. after 11 cycles NFock= 11 Conv=0.16D-09 -V/T= 2.0016 ********************************************************************** 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 3.63845 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): = 49.9909 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= -9.3478 YY= -6.0275 ZZ= -6.0278 XY= -1.4768 XZ= 0.0000 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2134 YY= 1.1069 ZZ= 1.1065 XY= -1.4768 XZ= 0.0000 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.5876 YYY= 13.6472 ZZZ= -0.0008 XYY= 2.9642 XXY= 7.5091 XXZ= -0.0004 XZZ= 1.7779 YZZ= 5.7205 YYZ= -0.0010 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.6184 YYYY= -29.6592 ZZZZ= -9.1450 XXXY= -4.4886 XXXZ= 0.0004 YYYX= -5.4367 YYYZ= 0.0018 ZZZX= 0.0003 ZZZY= 0.0007 XXYY= -9.6087 XXZZ= -3.5766 YYZZ= -8.3490 XXYZ= 0.0003 YYXZ= 0.0001 ZZXY= -1.2290 N-N= 1.208836361871D+01 E-N=-1.559889591527D+02 KE= 5.610845445931D+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 -0.000156863 0.000039005 -0.000067717 2 1 0.000062432 -0.000189774 0.000024872 3 1 0.000062472 0.000073393 0.000177018 4 1 0.000031959 0.000077377 -0.000134173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189774 RMS 0.000106802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199708 RMS 0.000124214 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47573 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=-2.46249095D-07 EMin= 6.25785624D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032776 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89097 0.00020 0.00000 0.00042 0.00042 1.89139 R2 1.89097 0.00020 0.00000 0.00042 0.00042 1.89139 R3 1.89107 0.00016 0.00000 0.00033 0.00033 1.89140 A1 1.87774 -0.00002 0.00000 -0.00007 -0.00007 1.87767 A2 1.87741 0.00004 0.00000 0.00029 0.00029 1.87770 A3 1.87741 0.00004 0.00000 0.00029 0.00029 1.87770 D1 -2.01825 -0.00001 0.00000 -0.00021 -0.00021 -2.01846 Item Value Threshold Converged? Maximum Force 0.000200 0.000015 NO RMS Force 0.000124 0.000010 NO Maximum Displacement 0.000478 0.000060 NO RMS Displacement 0.000328 0.000040 NO Predicted change in Energy=-1.231264D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.252170 -0.803279 0.000000 2 1 0 0.111372 -1.735802 0.000005 3 1 0 0.111389 -0.337028 0.807587 4 1 0 0.111376 -0.337019 -0.807593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000880 0.000000 3 H 1.000880 1.615164 0.000000 4 H 1.000884 1.615180 1.615180 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): 307.5521921 307.5456577 192.2174771 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 12.0858169914 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: "\\ic.ac.uk\homes\rj1011\Chemistry\Year 3\Computing Labs\Inorganic\Day 3 - MOs\NH3Freq_5.chk" B after Tr= 0.000084 0.000036 -0.000062 Rot= 1.000000 0.000000 0.000013 0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=960784. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -56.1955446480 A.U. after 8 cycles NFock= 8 Conv=0.53D-09 -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 -0.000003507 0.000000772 -0.000001295 2 1 0.000001370 0.000024965 -0.000001751 3 1 0.000001360 -0.000010978 -0.000022539 4 1 0.000000777 -0.000014759 0.000025586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025586 RMS 0.000013374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027238 RMS 0.000018241 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.04D-07 DEPred=-1.23D-07 R= 8.43D-01 Trust test= 8.43D-01 RLast= 8.20D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48753 R2 0.01183 0.48759 R3 0.01660 0.01663 0.49468 A1 -0.00932 -0.00933 -0.00806 0.16144 A2 0.00477 0.00478 0.00551 -0.00236 0.16160 A3 0.00479 0.00479 0.00553 -0.00237 0.00160 D1 -0.01925 -0.01927 -0.01593 0.00212 -0.00468 A3 D1 A3 0.16161 D1 -0.00469 0.01271 ITU= 0 0 Eigenvalues --- 0.06420 0.16000 0.16488 0.47348 0.47573 Eigenvalues --- 0.52259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.86450 0.13550 Iteration 1 RMS(Cart)= 0.00007792 RMS(Int)= 0.00000001 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 1.89139 -0.00002 -0.00006 0.00002 -0.00004 1.89135 R2 1.89139 -0.00002 -0.00006 0.00002 -0.00004 1.89135 R3 1.89140 -0.00003 -0.00004 0.00000 -0.00005 1.89135 A1 1.87767 0.00000 0.00001 -0.00008 -0.00008 1.87760 A2 1.87770 -0.00001 -0.00004 -0.00006 -0.00010 1.87760 A3 1.87770 -0.00001 -0.00004 -0.00006 -0.00010 1.87760 D1 -2.01846 0.00001 0.00003 0.00016 0.00019 -2.01827 Item Value Threshold Converged? Maximum Force 0.000027 0.000015 NO RMS Force 0.000018 0.000010 NO Maximum Displacement 0.000103 0.000060 NO RMS Displacement 0.000078 0.000040 NO Predicted change in Energy=-4.105158D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.252224 -0.803280 0.000002 2 1 0 0.111390 -1.735754 -0.000002 3 1 0 0.111407 -0.337046 0.807543 4 1 0 0.111394 -0.337048 -0.807544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000861 0.000000 3 H 1.000861 1.615089 0.000000 4 H 1.000860 1.615086 1.615086 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): 307.5515774 307.5505287 192.2384273 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 12.0861017961 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: "\\ic.ac.uk\homes\rj1011\Chemistry\Year 3\Computing Labs\Inorganic\Day 3 - MOs\NH3Freq_5.chk" B after Tr= -0.000063 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=960784. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -56.1955446526 A.U. after 7 cycles NFock= 7 Conv=0.40D-09 -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 -0.000007602 -0.000000209 0.000000364 2 1 0.000002480 -0.000000372 0.000000267 3 1 0.000002479 -0.000000046 0.000000453 4 1 0.000002643 0.000000627 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007602 RMS 0.000002570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002947 RMS 0.000001909 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.53D-09 DEPred=-4.11D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.57D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49911 R2 0.02342 0.49919 R3 0.03340 0.03345 0.51895 A1 -0.03304 -0.03311 -0.03984 0.14265 A2 -0.00463 -0.00465 -0.00638 -0.02769 0.13972 A3 -0.00461 -0.00464 -0.00636 -0.02773 -0.02029 D1 -0.03681 -0.03686 -0.04021 0.00739 -0.01074 A3 D1 A3 0.13970 D1 -0.01077 0.02534 ITU= 0 0 0 Eigenvalues --- 0.05271 0.15970 0.16000 0.47351 0.47573 Eigenvalues --- 0.56974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.38048 -0.32962 -0.05085 Iteration 1 RMS(Cart)= 0.00001870 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 1.89135 0.00000 0.00001 0.00000 0.00001 1.89136 R2 1.89135 0.00000 0.00001 0.00000 0.00001 1.89136 R3 1.89135 0.00000 0.00000 0.00001 0.00001 1.89136 A1 1.87760 0.00000 -0.00003 0.00000 -0.00003 1.87757 A2 1.87760 0.00000 -0.00002 0.00000 -0.00003 1.87757 A3 1.87760 0.00000 -0.00002 0.00000 -0.00003 1.87757 D1 -2.01827 0.00000 0.00006 0.00000 0.00007 -2.01820 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000038 0.000060 YES RMS Displacement 0.000019 0.000040 YES Predicted change in Energy=-1.537899D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0009 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0009 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0009 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5785 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.5783 -DE/DX = 0.0 ! ! A3 A(3,1,4) 107.5783 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -115.6382 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.252224 -0.803280 0.000002 2 1 0 0.111390 -1.735754 -0.000002 3 1 0 0.111407 -0.337046 0.807543 4 1 0 0.111394 -0.337048 -0.807544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000861 0.000000 3 H 1.000861 1.615089 0.000000 4 H 1.000860 1.615086 1.615086 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): 307.5515774 307.5505287 192.2384273 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.53381 -1.13951 -0.62589 -0.62589 -0.41833 Alpha virt. eigenvalues -- 0.22431 0.32584 0.32584 0.89451 0.89451 Alpha virt. eigenvalues -- 0.96321 1.15911 1.16508 1.16508 1.34544 Alpha virt. eigenvalues -- 1.69636 1.69636 2.16839 2.40012 2.55600 Alpha virt. eigenvalues -- 2.55600 2.72628 2.72628 3.10161 3.33726 Alpha virt. eigenvalues -- 3.33726 3.63789 3.83384 3.83385 4.33637 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.718169 0.358023 0.358023 0.358023 2 H 0.358023 0.435713 -0.028907 -0.028907 3 H 0.358023 -0.028907 0.435713 -0.028907 4 H 0.358023 -0.028907 -0.028907 0.435713 Mulliken charges: 1 1 N -0.792237 2 H 0.264079 3 H 0.264079 4 H 0.264079 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 49.9939 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8383 Y= 0.0000 Z= 0.0000 Tot= 1.8383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3485 YY= -6.0274 ZZ= -6.0275 XY= -1.4766 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2140 YY= 1.1070 ZZ= 1.1070 XY= -1.4766 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.5873 YYY= 13.6462 ZZZ= 0.0000 XYY= 2.9641 XXY= 7.5095 XXZ= 0.0000 XZZ= 1.7779 YZZ= 5.7207 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.6193 YYYY= -29.6582 ZZZZ= -9.1470 XXXY= -4.4882 XXXZ= 0.0000 YYYX= -5.4366 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.6096 XXZZ= -3.5774 YYZZ= -8.3504 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.2288 N-N= 1.208610179607D+01 E-N=-1.559838483923D+02 KE= 5.610743634340D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RHF|6-31G(d,p)|H3N1|RJ1011|27-Feb- 2014|0||# freq hf/6-31g(d,p) nosymm geom=connectivity opt=tight scf=co nver=9 int=ultrafine||NH3freq_5||0,1|N,-0.2522242347,-0.8032800509,0.0 000023561|H,0.1113899008,-1.7357540634,-0.0000015|H,0.1114068679,-0.33 70460687,0.8075426485|H,0.111394466,-0.337047817,-0.8075435047||Versio n=EM64W-G09RevD.01|HF=-56.1955447|RMSD=3.961e-010|RMSF=2.570e-006|Dipo le=0.7232435,-0.0000053,-0.0000061|Quadrupole=-1.6460825,0.8230514,0.8 230311,-1.0978519,0.000019,0.0000129|PG=C01 [X(H3N1)]||@ THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 13:20:10 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/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=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=9,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4,31=1/2; 11/6=3,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\rj1011\Chemistry\Year 3\Computing Labs\Inorganic\Day 3 - MOs\NH3Freq_5.chk" --------- NH3freq_5 --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.2522242347,-0.8032800509,0.0000023561 H,0,0.1113899008,-1.7357540634,-0.0000015 H,0,0.1114068679,-0.3370460687,0.8075426485 H,0,0.111394466,-0.337047817,-0.8075435047 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0009 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0009 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0009 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.5785 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.5783 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 107.5783 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -115.6382 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 -0.252224 -0.803280 0.000002 2 1 0 0.111390 -1.735754 -0.000002 3 1 0 0.111407 -0.337046 0.807543 4 1 0 0.111394 -0.337048 -0.807544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000861 0.000000 3 H 1.000861 1.615089 0.000000 4 H 1.000860 1.615086 1.615086 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): 307.5515774 307.5505287 192.2384273 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 12.0861017961 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: "\\ic.ac.uk\homes\rj1011\Chemistry\Year 3\Computing Labs\Inorganic\Day 3 - MOs\NH3Freq_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=960784. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RHF) = -56.1955446526 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0016 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 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=945451. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 4.17D-15 3.33D-08 XBig12= 1.75D+00 6.81D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.17D-15 3.33D-08 XBig12= 6.41D-02 1.52D-01. 3 vectors produced by pass 2 Test12= 4.17D-15 3.33D-08 XBig12= 6.82D-03 3.94D-02. 3 vectors produced by pass 3 Test12= 4.17D-15 3.33D-08 XBig12= 3.63D-04 7.63D-03. 3 vectors produced by pass 4 Test12= 4.17D-15 3.33D-08 XBig12= 5.50D-06 1.29D-03. 3 vectors produced by pass 5 Test12= 4.17D-15 3.33D-08 XBig12= 4.60D-08 6.58D-05. 3 vectors produced by pass 6 Test12= 4.17D-15 3.33D-08 XBig12= 1.24D-10 3.92D-06. 3 vectors produced by pass 7 Test12= 4.17D-15 3.33D-08 XBig12= 6.83D-13 3.49D-07. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 24 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 465 ScalPx= 1.00D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=945543. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 15. Will reuse 3 saved solutions. 9 vectors produced by pass 0 Test12= 8.33D-16 6.67D-09 XBig12= 3.22D-02 8.09D-02. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 8.33D-16 6.67D-09 XBig12= 2.15D-03 2.42D-02. 9 vectors produced by pass 2 Test12= 8.33D-16 6.67D-09 XBig12= 8.63D-05 4.87D-03. 9 vectors produced by pass 3 Test12= 8.33D-16 6.67D-09 XBig12= 1.40D-06 4.78D-04. 9 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 4.77D-09 2.64D-05. 9 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 1.85D-11 1.43D-06. 4 vectors produced by pass 6 Test12= 8.33D-16 6.67D-09 XBig12= 5.64D-14 8.89D-08. InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 Solved reduced A of dimension 58 with 9 vectors. Isotropic polarizability for W= 0.000000 7.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.53381 -1.13951 -0.62589 -0.62589 -0.41833 Alpha virt. eigenvalues -- 0.22431 0.32584 0.32584 0.89451 0.89451 Alpha virt. eigenvalues -- 0.96321 1.15911 1.16508 1.16508 1.34544 Alpha virt. eigenvalues -- 1.69636 1.69636 2.16839 2.40012 2.55600 Alpha virt. eigenvalues -- 2.55600 2.72628 2.72628 3.10161 3.33726 Alpha virt. eigenvalues -- 3.33726 3.63789 3.83384 3.83385 4.33637 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.718169 0.358023 0.358023 0.358023 2 H 0.358023 0.435713 -0.028907 -0.028907 3 H 0.358023 -0.028907 0.435713 -0.028907 4 H 0.358023 -0.028907 -0.028907 0.435713 Mulliken charges: 1 1 N -0.792237 2 H 0.264079 3 H 0.264079 4 H 0.264079 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.485887 2 H 0.161962 3 H 0.161962 4 H 0.161962 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 49.9939 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8383 Y= 0.0000 Z= 0.0000 Tot= 1.8383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3485 YY= -6.0274 ZZ= -6.0275 XY= -1.4766 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2140 YY= 1.1070 ZZ= 1.1070 XY= -1.4766 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.5873 YYY= 13.6462 ZZZ= 0.0000 XYY= 2.9641 XXY= 7.5095 XXZ= 0.0000 XZZ= 1.7779 YZZ= 5.7207 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.6193 YYYY= -29.6582 ZZZZ= -9.1470 XXXY= -4.4882 XXXZ= 0.0000 YYYX= -5.4366 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.6096 XXZZ= -3.5774 YYZZ= -8.3504 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.2288 N-N= 1.208610179607D+01 E-N=-1.559838483923D+02 KE= 5.610743634340D+01 Exact polarizability: 5.504 0.000 9.193 0.000 0.000 9.193 Approx polarizability: 4.577 0.000 7.392 0.000 0.000 7.392 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 --- -6.0685 -5.1212 -3.1327 -0.0014 0.0019 0.0019 Low frequencies --- 1142.1704 1810.8158 1810.8163 Diagonal vibrational polarizability: 4.4800521 0.1713971 0.1713978 Diagonal vibrational hyperpolarizability: 26.0047973 1.7211387 -0.0000831 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 -- 1142.1704 1810.8158 1810.8163 Red. masses -- 1.1819 1.0671 1.0671 Frc consts -- 0.9084 2.0616 2.0616 IR Inten -- 217.1618 20.7172 20.7170 Raman Activ -- 8.7640 9.9489 9.9489 Depolar (P) -- 0.1327 0.7500 0.7500 Depolar (U) -- 0.2343 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 0.03 -0.06 0.00 0.06 0.03 2 1 -0.54 -0.20 0.00 0.12 0.07 0.66 0.21 0.12 -0.38 3 1 -0.54 0.10 0.18 0.12 -0.61 0.27 -0.21 -0.27 0.29 4 1 -0.54 0.10 -0.18 -0.24 0.07 -0.12 0.00 -0.66 -0.38 4 5 6 A A A Frequencies -- 3704.4560 3841.8574 3841.8632 Red. masses -- 1.0258 1.0910 1.0910 Frc consts -- 8.2940 9.4878 9.4878 IR Inten -- 0.1488 0.7526 0.7526 Raman Activ -- 118.3112 55.9231 55.9232 Depolar (P) -- 0.0711 0.7500 0.7500 Depolar (U) -- 0.1327 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.00 0.00 0.00 0.07 0.04 0.00 -0.04 0.07 2 1 -0.17 0.55 0.00 0.25 -0.66 0.01 -0.14 0.38 0.02 3 1 -0.17 -0.28 -0.48 -0.25 -0.32 -0.58 -0.14 -0.20 -0.32 4 1 -0.17 -0.28 0.48 0.00 0.02 0.01 0.29 0.38 -0.66 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.86809 5.86811 9.38804 X 0.00001 0.00000 1.00000 Y 0.86526 -0.50132 -0.00001 Z 0.50132 0.86526 -0.00001 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.76013 14.76008 9.22598 Rotational constants (GHZ): 307.55158 307.55053 192.23843 Zero-point vibrational energy 96610.3 (Joules/Mol) 23.09041 (Kcal/Mol) Vibrational temperatures: 1643.33 2605.36 2605.36 5329.88 5527.57 (Kelvin) 5527.58 Zero-point correction= 0.036797 (Hartree/Particle) Thermal correction to Energy= 0.039653 Thermal correction to Enthalpy= 0.040597 Thermal correction to Gibbs Free Energy= 0.017770 Sum of electronic and zero-point Energies= -56.158748 Sum of electronic and thermal Energies= -56.155891 Sum of electronic and thermal Enthalpies= -56.154947 Sum of electronic and thermal Free Energies= -56.177774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 24.883 6.256 48.044 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.544 Vibrational 23.105 0.295 0.059 Q Log10(Q) Ln(Q) Total Bot 0.670353D-08 -8.173697 -18.820632 Total V=0 0.564513D+09 8.751674 20.151473 Vib (Bot) 0.119269D-16 -16.923473 -38.967737 Vib (V=0) 0.100438D+01 0.001897 0.004368 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.203531D+03 2.308631 5.315820 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000007602 -0.000000209 0.000000364 2 1 0.000002480 -0.000000372 0.000000267 3 1 0.000002479 -0.000000046 0.000000453 4 1 0.000002643 0.000000627 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007602 RMS 0.000002570 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002947 RMS 0.000001909 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 0.51479 R2 -0.00185 0.51479 R3 -0.00185 -0.00185 0.51480 A1 0.00803 0.00803 -0.00883 0.06234 A2 0.01951 -0.00355 0.02219 -0.04860 0.14802 A3 -0.00355 0.01951 0.02219 -0.04860 -0.02493 D1 -0.01738 -0.01738 -0.01206 -0.02360 -0.00542 A3 D1 A3 0.14802 D1 -0.00542 0.03292 ITU= 0 Eigenvalues --- 0.04748 0.16545 0.17141 0.51480 0.51818 Eigenvalues --- 0.51835 Angle between quadratic step and forces= 30.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001906 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 1.89135 0.00000 0.00000 0.00001 0.00001 1.89136 R2 1.89135 0.00000 0.00000 0.00001 0.00001 1.89136 R3 1.89135 0.00000 0.00000 0.00001 0.00001 1.89136 A1 1.87760 0.00000 0.00000 -0.00003 -0.00003 1.87757 A2 1.87760 0.00000 0.00000 -0.00003 -0.00003 1.87757 A3 1.87760 0.00000 0.00000 -0.00003 -0.00003 1.87757 D1 -2.01827 0.00000 0.00000 0.00007 0.00007 -2.01820 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000039 0.000060 YES RMS Displacement 0.000019 0.000040 YES Predicted change in Energy=-1.851511D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0009 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0009 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0009 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5785 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.5783 -DE/DX = 0.0 ! ! A3 A(3,1,4) 107.5783 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -115.6382 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RHF|6-31G(d,p)|H3N1|RJ1011|27-Feb- 2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/6-31G(d,p) Freq||NH3freq_5||0,1|N,-0.2522242347,-0.8032800509,0.0000023561|H,0.1 113899008,-1.7357540634,-0.0000015|H,0.1114068679,-0.3370460687,0.8075 426485|H,0.111394466,-0.337047817,-0.8075435047||Version=EM64W-G09RevD .01|HF=-56.1955447|RMSD=0.000e+000|RMSF=2.570e-006|ZeroPoint=0.0367969 |Thermal=0.0396532|Dipole=0.7232435,-0.0000053,-0.0000061|DipoleDeriv= -0.7099059,0.0000024,0.0000029,0.0000026,-0.373877,0.0000002,0.0000025 ,0.0000002,-0.3738773,0.2366373,0.1764291,-0.0000007,0.0824491,0.07081 62,-0.0000005,-0.0000005,-0.0000017,0.1784335,0.2366326,-0.088216,-0.1 527947,-0.0412262,0.1515305,-0.0465976,-0.0714055,-0.0465974,0.0977239 ,0.236636,-0.0882155,0.1527925,-0.0412255,0.1515303,0.0465979,0.071403 5,0.0465989,0.0977199|Polar=5.5040259,0.0000287,9.1931923,0.0000278,0. 0000101,9.1931807|PolarDeriv=-4.8359634,-0.0000305,-4.6924987,-0.00002 98,-0.0000352,-4.6925462,-0.000026,-4.0752171,3.6366246,-0.0000292,0.0 000321,-3.6364933,-0.0000245,-0.0000292,0.0000351,-4.0752716,-3.636499 1,0.0001061,1.6119481,-2.4551528,2.5095419,-0.0000022,0.000012,0.61878 55,-0.2896081,1.7975953,-7.6176131,0.0000015,-0.0000209,-0.0811621,0.0 000011,0.0000102,-0.0000242,0.9191861,-1.3438589,-0.0000235,1.6120427, 1.2276028,1.0914888,2.126266,0.8187427,2.0368893,0.1448233,1.1388282,1 .9905015,0.3803893,2.2135699,1.858823,0.2508386,0.3803902,1.1200494,1. 5780663,2.4901727,5.5471806,1.6119726,1.2275804,1.0914679,-2.1262341,- 0.8187194,2.0368713,0.1448109,1.1387936,1.9904869,-0.3803616,-2.213581 1,1.8588324,-0.2508152,-0.3803711,-1.1200603,1.5780192,2.4901853,-5.54 72632|HyperPolar=4.0139887,0.0002088,15.3249479,-22.1246667,0.000198,0 .0001923,-0.0001054,15.3252628,22.1241907,-0.0003581|PG=C01 [X(H3N1)]| NImag=0||0.24706209,0.00000447,0.74673980,0.00000275,-0.00000043,0.746 74029,-0.08235147,0.19412967,0.00000011,0.07791731,0.13242495,-0.42429 355,-0.00000135,-0.15444330,0.46077413,0.00000014,-0.00000189,-0.07353 507,-0.00000017,0.00000143,0.06926468,-0.08235741,-0.09706801,-0.16812 657,0.00221715,0.01100917,0.01655625,0.07792293,-0.06621567,-0.1612232 2,-0.15188025,-0.01984350,-0.01824019,-0.03875728,0.07722525,0.1671405 8,-0.11468871,-0.15188036,-0.33659946,-0.00125603,0.00346590,0.0021351 0,0.13375779,0.16952609,0.36289261,-0.08235321,-0.09706613,0.16812372, 0.00221701,0.01100918,-0.01655622,0.00221733,0.00883392,-0.01781305,0. 07791888,-0.06621376,-0.16122303,0.15188203,-0.01984287,-0.01824040,0. 03875774,0.00883359,0.01232283,-0.02111163,0.07722303,0.16714060,0.114 68582,0.15188268,-0.33660576,0.00125609,-0.00346598,0.00213529,0.01781 253,0.02111143,-0.02842825,-0.13375445,-0.16952813,0.36289872||0.00000 760,0.00000021,-0.00000036,-0.00000248,0.00000037,-0.00000027,-0.00000 248,0.00000005,-0.00000045,-0.00000264,-0.00000063,0.00000108|||@ THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 13:20:15 2014.