Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5008. 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 11-Oct-2013 ****************************************** %chk=H:\3rdyearlab\NBO analysis\NH3 frequency\CR1411_NH3_reopt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine sc f=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=2,6=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=10,14=-1,18=20,19=15,26=4/3(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=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- NH3 Frequency ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.36698 0.50816 0.00006 H -1.00337 -0.4241 -0.00007 H -1.00336 0.9744 0.80735 H -1.00334 0.97431 -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) 107.5677 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-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 -1.366978 0.508162 0.000061 2 1 0 -1.003373 -0.424098 -0.000072 3 1 0 -1.003356 0.974400 0.807351 4 1 0 -1.003342 0.974310 -0.807340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000658 0.000000 3 H 1.000658 1.614846 0.000000 4 H 1.000710 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): 307.6876402 307.6245061 192.3204106 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 12.0883674169 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 2 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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=992383. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5570464147 A.U. after 10 cycles NFock= 10 Conv=0.79D-09 -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 -- 2.99959 3.25696 3.44655 3.44657 3.93011 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.682030 0.347765 0.347765 0.347751 2 H 0.347765 0.475722 -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 charges: 1 1 N -0.725311 2 H 0.241779 3 H 0.241779 4 H 0.241754 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 94.8314 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= -13.1589 YY= -6.0650 ZZ= -6.0655 XY= 0.8922 XZ= 0.0002 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7291 YY= 2.3648 ZZ= 2.3643 XY= 0.8922 XZ= 0.0002 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.8853 YYY= -10.0232 ZZZ= -0.0007 XYY= 8.8928 XXY= -6.6871 XXZ= -0.0006 XZZ= 8.4399 YZZ= -2.3055 YYZ= 0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -114.2816 YYYY= -20.3812 ZZZZ= -9.4049 XXXY= 21.7932 XXXZ= 0.0019 YYYX= 13.7865 YYYZ= 0.0001 ZZZX= 0.0011 ZZZY= -0.0003 XXYY= -18.2441 XXZZ= -14.8465 YYZZ= -3.9117 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= 3.5988 N-N= 1.208836741693D+01 E-N=-1.561029420915D+02 KE= 5.611482806451D+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 -0.017211835 0.000034695 -0.000060751 2 1 0.005746498 -0.012061789 0.000020528 3 1 0.005747126 0.006013309 0.010456309 4 1 0.005718210 0.006013784 -0.010416086 ------------------------------------------------------------------- Cartesian Forces: Max 0.017211835 RMS 0.008319874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013325908 RMS 0.008746565 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=-1.16412016D-03 EMin= 6.25786011D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01551942 RMS(Int)= 0.00018939 Iteration 2 RMS(Cart)= 0.00013378 RMS(Int)= 0.00007803 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007803 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 -0.00917 -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 0.008747 0.000010 NO Maximum Displacement 0.019761 0.000060 NO RMS Displacement 0.015466 0.000040 NO Predicted change in Energy=-5.834493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.377389 0.508122 0.000130 2 1 0 -0.999913 -0.434555 -0.000221 3 1 0 -0.999896 0.979758 0.816332 4 1 0 -0.999852 0.979449 -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): 297.7828196 297.5770166 188.1013471 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 11.9159742376 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.20D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\3rdyearlab\NBO analysis\NH3 frequency\CR1411_NH3_reopt.chk" B after Tr= -0.011789 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000014 -0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=992383. 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(RB3LYP) = -56.5576839135 A.U. after 8 cycles NFock= 8 Conv=0.65D-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 -0.004524694 0.000039680 -0.000068157 2 1 0.001519005 -0.000146537 0.000060918 3 1 0.001519081 0.000020348 0.000157170 4 1 0.001486608 0.000086509 -0.000149931 ------------------------------------------------------------------- Cartesian Forces: Max 0.004524694 RMS 0.001510638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001824809 RMS 0.001149984 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 TightC=F 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 0.02327 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=-1.14658969D-04 EMin= 5.71674526D-02 Quartic linear search produced a step of 0.13193. Iteration 1 RMS(Cart)= 0.01051442 RMS(Int)= 0.00029961 Iteration 2 RMS(Cart)= 0.00017999 RMS(Int)= 0.00023094 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023094 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 0.03219 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 0.010584 0.000040 NO Predicted change in Energy=-6.066887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.388940 0.508117 0.000139 2 1 0 -0.996063 -0.430830 -0.000230 3 1 0 -0.996045 0.977903 0.813102 4 1 0 -0.996001 0.977585 -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): 294.5045582 294.2981437 189.5972285 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 11.8941608356 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.19D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\3rdyearlab\NBO analysis\NH3 frequency\CR1411_NH3_reopt.chk" B after Tr= -0.013097 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=992383. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577636817 A.U. after 9 cycles NFock= 9 Conv=0.36D-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 -0.000748683 0.000045186 -0.000078206 2 1 0.000262176 0.000359433 0.000063701 3 1 0.000262244 -0.000234900 -0.000279367 4 1 0.000224262 -0.000169718 0.000293871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748683 RMS 0.000307967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503249 RMS 0.000318375 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 TightC=F SS= 1.41D+00 RLast= 4.59D-02 DXNew= 5.0454D-01 1.3778D-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 -0.03455 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 0.47567 0.47573 Eigenvalues --- 0.52939 RFO step: Lambda=-1.52611564D-06 EMin= 4.27560845D-02 Quartic linear search produced a step of 0.28112. Iteration 1 RMS(Cart)= 0.00349763 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=-5.160872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.392345 0.508176 0.000037 2 1 0 -0.994911 -0.429079 -0.000044 3 1 0 -0.994894 0.976867 0.811678 4 1 0 -0.994899 0.976810 -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 1.018062 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): 293.7102123 293.6739964 190.2790993 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 11.8936573348 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.19D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\3rdyearlab\NBO analysis\NH3 frequency\CR1411_NH3_reopt.chk" B after Tr= -0.003885 0.000005 -0.000009 Rot= 1.000000 0.000000 0.000022 0.000013 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=992383. 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(RB3LYP) = -56.5577687060 A.U. after 8 cycles NFock= 8 Conv=0.21D-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 0.000055307 0.000016774 -0.000029090 2 1 -0.000013722 0.000060248 0.000012712 3 1 -0.000013672 -0.000041122 -0.000045816 4 1 -0.000027913 -0.000035899 0.000062194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062194 RMS 0.000038815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077014 RMS 0.000044464 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 Swapping 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 TightC=F SS= 1.41D+00 RLast= 1.42D-02 DXNew= 5.0454D-01 4.2593D-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=-2.06517594D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01610 -0.01610 Iteration 1 RMS(Cart)= 0.00011241 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 (Linear) (Quad) (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=-1.600514D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.392351 0.508193 0.000007 2 1 0 -0.994904 -0.428987 -0.000003 3 1 0 -0.994887 0.976784 0.811619 4 1 0 -0.994907 0.976783 -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): 293.7284745 293.7276827 190.3114133 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 11.8944947306 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\3rdyearlab\NBO analysis\NH3 frequency\CR1411_NH3_reopt.chk" B after Tr= -0.000013 0.000002 -0.000003 Rot= 1.000000 0.000000 0.000006 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=992383. 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(RB3LYP) = -56.5577687230 A.U. after 6 cycles NFock= 6 Conv=0.62D-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 0.000004881 0.000002630 -0.000004550 2 1 -0.000000910 0.000002792 0.000000640 3 1 -0.000000871 -0.000001951 -0.000002096 4 1 -0.000003099 -0.000003470 0.000006006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006006 RMS 0.000003255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007600 RMS 0.000003293 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 Swapping 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 -0.01183 -0.01181 0.45159 A1 -0.00546 -0.00546 -0.01012 0.10384 A2 0.01279 0.01280 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 0.15222 0.16000 0.44670 0.47573 Eigenvalues --- 0.48115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07715 -0.07850 0.00135 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 (Linear) (Quad) (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=-9.206820D-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 -1.392351 0.508193 0.000007 2 1 0 -0.994904 -0.428987 -0.000003 3 1 0 -0.994887 0.976784 0.811619 4 1 0 -0.994907 0.976783 -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): 293.7284745 293.7276827 190.3114133 ********************************************************************** 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 charges: 1 1 N -0.717029 2 H 0.239010 3 H 0.239010 4 H 0.239009 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 96.8362 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= -13.4240 YY= -6.1591 ZZ= -6.1591 XY= 0.9384 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8433 YY= 2.4216 ZZ= 2.4216 XY= 0.9384 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.9067 YYY= -10.1590 ZZZ= -0.0001 XYY= 9.1677 XXY= -6.8221 XXZ= -0.0002 XZZ= 8.6908 YZZ= -2.3612 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -117.9989 YYYY= -20.8231 ZZZZ= -9.7162 XXXY= 22.3131 XXXZ= 0.0004 YYYX= 14.1595 YYYZ= 0.0000 ZZZX= 0.0002 ZZZY= -0.0001 XXYY= -18.8864 XXZZ= -15.4194 YYZZ= -4.0479 XXYZ= -0.0001 YYXZ= 0.0001 ZZXY= 3.7493 N-N= 1.189449473065D+01 E-N=-1.556685163265D+02 KE= 5.604583780540D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RB3LYP|6-31G(d,p)|H3N1|CR1411|11-O ct-2013|0||# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=u ltrafine scf=conver=9||NH3 Frequency||0,1|N,-1.3923505326,0.5081932705 ,0.0000068969|H,-0.9949042751,-0.4289868287,-0.0000028207|H,-0.9948870 766,0.9767844874,0.8116191864|H,-0.9949071157,0.9767830708,-0.81162326 25||Version=EM64W-G09RevD.01|HF=-56.5577687|RMSD=6.157e-010|RMSF=3.255 e-006|Dipole=0.7264622,-0.0000022,-0.0000117|Quadrupole=-3.6008567,1.8 004306,1.800426,0.6976709,0.0000564,-0.0000037|PG=C01 [X(H3N1)]||@ FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 11 12:45:07 2013.