Entering Link 1 = C:\G09W\l1.exe PID= 3152. 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. 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 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 18-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\km1710\Desktop\3rdyearlabs\KM_NH3.chk ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 1/14=-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=-5/1,2,3; 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; 1/14=-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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-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 optimization ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -2.52272 0.14385 0.00006 H -2.15911 -0.78841 -0.00007 H -2.15909 0.61009 0.80735 H -2.15908 0.61 -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-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 -2.522716 0.143850 0.000061 2 1 0 -2.159111 -0.788410 -0.000072 3 1 0 -2.159094 0.610089 0.807351 4 1 0 -2.159080 0.609999 -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) 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 12.0883636187 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5570466366 A.U. after 10 cycles Convg = 0.4158D-09 -V/T = 2.0079 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.29886 -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 6.682029 0.347765 0.347765 0.347751 2 H 0.347765 0.475723 -0.032625 -0.032641 3 H 0.347765 -0.032625 0.475723 -0.032641 4 H 0.347751 -0.032641 -0.032641 0.475777 Mulliken atomic charges: 1 1 N -0.725310 2 H 0.241779 3 H 0.241778 4 H 0.241753 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): = 240.8975 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= -17.2173 YY= -6.0651 ZZ= -6.0655 XY= 0.2525 XZ= 0.0004 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4347 YY= 3.7176 ZZ= 3.7171 XY= 0.2525 XZ= 0.0004 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 95.5457 YYY= -3.3944 ZZZ= -0.0007 XYY= 15.4853 XXY= -2.4768 XXZ= -0.0013 XZZ= 15.4501 YZZ= -0.0958 YYZ= -0.0001 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -428.8404 YYYY= -10.6048 ZZZZ= -9.4049 XXXY= 13.7455 XXXZ= 0.0050 YYYX= 8.2607 YYYZ= 0.0001 ZZZX= 0.0020 ZZZY= 0.0000 XXYY= -42.8110 XXZZ= -42.4570 YYZZ= -3.0369 XXYZ= 0.0017 YYXZ= 0.0004 ZZXY= 0.6347 N-N= 1.208836361871D+01 E-N=-1.561029387071D+02 KE= 5.611482954829D+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 -0.017208286 0.000029025 -0.000060755 2 1 0.005747844 -0.012055372 0.000020532 3 1 0.005744680 0.006012935 0.010453336 4 1 0.005715762 0.006013412 -0.010413113 ------------------------------------------------------------------- Cartesian Forces: Max 0.017208286 RMS 0.008317615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013322952 RMS 0.008743897 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=-1.16346657D-03 EMin= 6.25785624D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01551428 RMS(Int)= 0.00018945 Iteration 2 RMS(Cart)= 0.00013382 RMS(Int)= 0.00007810 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89097 0.01332 0.00000 0.02793 0.02793 1.91890 R2 1.89097 0.01332 0.00000 0.02794 0.02794 1.91891 R3 1.89107 0.01328 0.00000 0.02785 0.02785 1.91892 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 -0.00982 -0.00988 1.86753 D1 -2.01825 0.00131 0.00000 0.02054 0.02042 -1.99783 Item Value Threshold Converged? Maximum Force 0.013323 0.000450 NO RMS Force 0.008744 0.000300 NO Maximum Displacement 0.019752 0.001800 NO RMS Displacement 0.015461 0.001200 NO Predicted change in Energy=-5.831205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.533128 0.143807 0.000130 2 1 0 -2.155651 -0.798862 -0.000221 3 1 0 -2.155633 0.615446 0.816326 4 1 0 -2.155589 0.615137 -0.816235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015438 0.000000 3 H 1.015442 1.633101 0.000000 4 H 1.015450 1.632566 1.632561 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): 297.7853733 297.5786319 188.1034199 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 11.9160253331 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=1020743. SCF Done: E(RB3LYP) = -56.5576838118 A.U. after 8 cycles Convg = 0.6233D-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 -0.004524409 0.000037644 -0.000068171 2 1 0.001522674 -0.000146184 0.000060935 3 1 0.001517108 0.000021180 0.000157779 4 1 0.001484626 0.000087359 -0.000150542 ------------------------------------------------------------------- Cartesian Forces: Max 0.004524409 RMS 0.001510555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001824403 RMS 0.001149900 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 1.6527D-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 0.01890 0.01883 0.15811 A2 0.02326 0.02327 0.02319 -0.00196 0.15803 A3 0.02326 0.02327 0.02319 -0.00197 -0.00198 D1 -0.00866 -0.00867 -0.00863 0.00019 0.00007 A3 D1 A3 0.15802 D1 0.00007 0.01041 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05716 0.15607 0.16000 0.47566 0.47573 Eigenvalues --- 0.48887 RFO step: Lambda=-1.14631234D-04 EMin= 5.71640392D-02 Quartic linear search produced a step of 0.13207. Iteration 1 RMS(Cart)= 0.01051428 RMS(Int)= 0.00029963 Iteration 2 RMS(Cart)= 0.00018000 RMS(Int)= 0.00023096 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91890 0.00070 0.00369 0.00082 0.00450 1.92340 R2 1.91891 0.00070 0.00369 0.00082 0.00451 1.92341 R3 1.91892 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 1.86753 -0.00147 -0.00131 -0.01545 -0.01692 1.85061 D1 -1.99783 0.00182 0.00270 0.03218 0.03450 -1.96333 Item Value Threshold Converged? Maximum Force 0.001824 0.000450 NO RMS Force 0.001150 0.000300 NO Maximum Displacement 0.021830 0.001800 NO RMS Displacement 0.010584 0.001200 NO Predicted change in Energy=-6.065512D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.544680 0.143801 0.000139 2 1 0 -2.151801 -0.795138 -0.000229 3 1 0 -2.151782 0.613591 0.813097 4 1 0 -2.151738 0.613274 -0.813006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017821 0.000000 3 H 1.017827 1.626658 0.000000 4 H 1.017847 1.626108 1.626102 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): 294.5065235 294.2993266 189.5990657 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 11.8942026598 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577635411 A.U. after 9 cycles Convg = 0.1263D-08 -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 -0.000746714 0.000044013 -0.000078154 2 1 0.000266233 0.000359616 0.000063649 3 1 0.000259218 -0.000234370 -0.000279108 4 1 0.000221263 -0.000169258 0.000293614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746714 RMS 0.000307371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000502337 RMS 0.000317886 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= -7.97D-05 DEPred=-6.07D-05 R= 1.31D+00 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 0.49125 R2 0.01552 0.49125 R3 0.01531 0.01531 0.49074 A1 0.04476 0.04478 0.04484 0.12488 A2 0.03231 0.03232 0.03232 -0.03454 0.13414 A3 0.03230 0.03231 0.03231 -0.03455 -0.02587 D1 0.01240 0.01241 0.01249 0.00356 -0.00831 A3 D1 A3 0.13413 D1 -0.00832 0.02703 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04277 0.15220 0.16000 0.47566 0.47573 Eigenvalues --- 0.52936 RFO step: Lambda=-1.52314281D-06 EMin= 4.27731641D-02 Quartic linear search produced a step of 0.28038. Iteration 1 RMS(Cart)= 0.00348933 RMS(Int)= 0.00008266 Iteration 2 RMS(Cart)= 0.00001610 RMS(Int)= 0.00008086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92340 -0.00023 0.00126 -0.00087 0.00039 1.92380 R2 1.92341 -0.00023 0.00126 -0.00087 0.00039 1.92381 R3 1.92345 -0.00023 0.00127 -0.00087 0.00040 1.92385 A1 1.85155 -0.00017 -0.00474 -0.00090 -0.00578 1.84577 A2 1.85062 -0.00037 -0.00474 -0.00025 -0.00505 1.84558 A3 1.85061 -0.00037 -0.00474 -0.00024 -0.00504 1.84556 D1 -1.96333 0.00050 0.00967 0.00122 0.01076 -1.95257 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.006418 0.001800 NO RMS Displacement 0.003496 0.001200 NO Predicted change in Energy=-5.138340D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.548076 0.143861 0.000037 2 1 0 -2.150652 -0.793390 -0.000044 3 1 0 -2.150634 0.612557 0.811676 4 1 0 -2.150639 0.612500 -0.811668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018029 0.000000 3 H 1.018035 1.623446 0.000000 4 H 1.018059 1.623349 1.623344 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): 293.7141669 293.6772747 190.2794544 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 11.8937065052 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=1020743. SCF Done: E(RB3LYP) = -56.5577685440 A.U. after 7 cycles Convg = 0.1894D-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 0.000055275 0.000015469 -0.000029039 2 1 -0.000008942 0.000060652 0.000012685 3 1 -0.000016059 -0.000040661 -0.000045902 4 1 -0.000030274 -0.000035459 0.000062257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062257 RMS 0.000038864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077093 RMS 0.000044480 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= -5.00D-06 DEPred=-5.14D-06 R= 9.74D-01 SS= 1.41D+00 RLast= 1.42D-02 DXNew= 5.0454D-01 4.2490D-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 0.47605 R2 0.00032 0.47604 R3 0.00016 0.00015 0.47567 A1 0.01773 0.01774 0.01776 0.11215 A2 0.01997 0.01997 0.01941 -0.04446 0.12965 A3 0.01997 0.01997 0.01941 -0.04446 -0.03035 D1 -0.00492 -0.00491 -0.00388 0.00272 -0.01391 A3 D1 A3 0.12965 D1 -0.01391 0.03414 ITU= 1 1 1 0 Eigenvalues --- 0.04491 0.15322 0.16000 0.47567 0.47573 Eigenvalues --- 0.48187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.06653412D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01621 -0.01621 Iteration 1 RMS(Cart)= 0.00011249 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 1.92380 -0.00006 0.00001 -0.00013 -0.00012 1.92368 R2 1.92381 -0.00006 0.00001 -0.00013 -0.00012 1.92369 R3 1.92385 -0.00008 0.00001 -0.00016 -0.00016 1.92370 A1 1.84577 -0.00002 -0.00009 -0.00007 -0.00016 1.84561 A2 1.84558 0.00000 -0.00008 0.00010 0.00002 1.84559 A3 1.84556 0.00000 -0.00008 0.00010 0.00002 1.84558 D1 -1.95257 0.00002 0.00017 -0.00001 0.00017 -1.95240 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000174 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-1.601541D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.018 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0181 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 105.7546 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7438 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.743 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8739 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.548076 0.143861 0.000037 2 1 0 -2.150652 -0.793390 -0.000044 3 1 0 -2.150634 0.612557 0.811676 4 1 0 -2.150639 0.612500 -0.811668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018029 0.000000 3 H 1.018035 1.623446 0.000000 4 H 1.018059 1.623349 1.623344 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): 293.7141669 293.6772747 190.2794544 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30570 -0.84463 -0.45030 -0.45026 -0.25317 Alpha virt. eigenvalues -- 0.07984 0.16920 0.16921 0.67851 0.67855 Alpha virt. eigenvalues -- 0.71437 0.87551 0.87553 0.88544 1.13369 Alpha virt. eigenvalues -- 1.41877 1.41882 1.83050 2.09371 2.24206 Alpha virt. eigenvalues -- 2.24212 2.34630 2.34639 2.79241 2.95056 Alpha virt. eigenvalues -- 2.95059 3.19836 3.42884 3.42885 3.90457 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703173 0.337956 0.337956 0.337949 2 H 0.337956 0.487751 -0.032358 -0.032367 3 H 0.337956 -0.032358 0.487754 -0.032368 4 H 0.337949 -0.032367 -0.032368 0.487785 Mulliken atomic charges: 1 1 N -0.717033 2 H 0.239017 3 H 0.239015 4 H 0.239001 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): = 244.3137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8463 Y= 0.0000 Z= -0.0001 Tot= 1.8463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6917 YY= -6.1589 ZZ= -6.1592 XY= 0.2656 XZ= 0.0003 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6884 YY= 3.8444 ZZ= 3.8441 XY= 0.2656 XZ= 0.0003 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 97.8487 YYY= -3.4273 ZZZ= -0.0005 XYY= 15.8467 XXY= -2.5452 XXZ= -0.0009 XZZ= 15.8092 YZZ= -0.1170 YYZ= -0.0001 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -439.9609 YYYY= -10.9245 ZZZZ= -9.7172 XXXY= 14.0774 XXXZ= 0.0035 YYYX= 8.3850 YYYZ= 0.0001 ZZZX= 0.0012 ZZZY= 0.0000 XXYY= -44.0996 XXZZ= -43.7350 YYZZ= -3.1452 XXYZ= 0.0010 YYXZ= 0.0003 ZZXY= 0.7180 N-N= 1.189370650515D+01 E-N=-1.556667781272D+02 KE= 5.604551403293D+01 1|1|UNPC-CHWS-LAP77|FOpt|RB3LYP|6-31G(d,p)|H3N1|KM1710|18-Nov-2012|0|| # opt b3lyp/6-31g(d,p) nosymm geom=connectivity||NH3 optimization||0,1 |N,-2.5480758456,0.1438606411,0.0000365507|H,-2.1506521963,-0.79338977 1,-0.0000443507|H,-2.1506337222,0.6125566791,0.8116761411|H,-2.1506392 359,0.6125004509,-0.8116683411||Version=EM64W-G09RevC.01|HF=-56.557768 5|RMSD=1.894e-009|RMSF=3.886e-005|Dipole=0.7264026,0.0000177,-0.000040 8|Quadrupole=-5.71616,2.8581967,2.8579633,0.1974447,0.0001985,0.000159 4|PG=C01 [X(H3N1)]||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 18 19:18:30 2012.