Entering Link 1 = C:\G09W\l1.exe PID= 6708. 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 01-Mar-2013 ****************************************** %chk=C:\Users\NF710\Documents\3rdyearlab\Module2\NH3NFOP.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 OP ------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 4.14525 -0.36853 0. H 4.54269 0.10004 -0.81176 H 4.54269 0.10004 0.81176 H 4.54266 -1.30584 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0181 estimate D2E/DX2 ! ! R2 R(1,3) 1.0181 estimate D2E/DX2 ! ! R3 R(1,4) 1.0181 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.7556 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7446 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7446 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 111.8761 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 4.145252 -0.368526 0.000000 2 1 0 4.542691 0.100041 -0.811756 3 1 0 4.542691 0.100041 0.811756 4 1 0 4.542662 -1.305840 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018067 0.000000 3 H 1.018067 1.623512 0.000000 4 H 1.018083 1.623407 1.623407 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Rotational constants (GHZ): 293.6995765 293.6603605 190.2648735 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 11.8933345917 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) = -56.5577685282 A.U. after 10 cycles Convg = 0.3790D-09 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30571 -0.84461 -0.45029 -0.45026 -0.25316 Alpha virt. eigenvalues -- 0.07983 0.16919 0.16920 0.67852 0.67855 Alpha virt. eigenvalues -- 0.71437 0.87550 0.87551 0.88540 1.13367 Alpha virt. eigenvalues -- 1.41878 1.41882 1.83049 2.09368 2.24200 Alpha virt. eigenvalues -- 2.24207 2.34628 2.34636 2.79234 2.95051 Alpha virt. eigenvalues -- 2.95054 3.19828 3.42878 3.42881 3.90456 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703203 0.337946 0.337946 0.337940 2 H 0.337946 0.487759 -0.032355 -0.032365 3 H 0.337946 -0.032355 0.487759 -0.032365 4 H 0.337940 -0.032365 -0.032365 0.487787 Mulliken atomic charges: 1 1 N -0.717035 2 H 0.239016 3 H 0.239016 4 H 0.239003 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): = 668.8092 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8463 Y= -0.0001 Z= 0.0000 Tot= 1.8463 Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0239 YY= -6.1592 ZZ= -6.1587 XY= -0.6811 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7885 YY= -4.3945 ZZ= -4.3941 XY= -0.6811 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.2546 YYY= 6.0405 ZZZ= 0.0000 XYY= -25.1655 XXY= -2.5913 XXZ= 0.0000 XZZ= -25.4142 YZZ= 3.0390 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -361.2503 YYYY= -13.6028 ZZZZ= -9.7173 XXXY= 3.3993 XXXZ= 0.0000 YYYX= 24.4165 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -107.0847 XXZZ= -108.0295 YYZZ= -4.6427 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 12.9581 N-N= 1.189333459174D+01 E-N=-1.556659548889D+02 KE= 5.604536075862D+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 0.000077398 -0.000033882 0.000000000 2 1 -0.000023565 -0.000031511 0.000083198 3 1 -0.000023565 -0.000031511 -0.000083198 4 1 -0.000030269 0.000096904 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096904 RMS 0.000053530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102403 RMS 0.000062362 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 0.44648 R2 0.00000 0.44648 R3 0.00000 0.00000 0.44645 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 0.00789 ITU= 0 Eigenvalues --- 0.06637 0.16000 0.16000 0.44645 0.44648 Eigenvalues --- 0.44648 RFO step: Lambda=-7.03145629D-08 EMin= 6.63689784D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018949 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92387 -0.00009 0.00000 -0.00020 -0.00020 1.92367 R2 1.92387 -0.00009 0.00000 -0.00020 -0.00020 1.92367 R3 1.92390 -0.00010 0.00000 -0.00023 -0.00023 1.92367 A1 1.84578 -0.00002 0.00000 -0.00024 -0.00024 1.84554 A2 1.84559 0.00000 0.00000 -0.00005 -0.00005 1.84554 A3 1.84559 0.00000 0.00000 -0.00005 -0.00005 1.84554 D1 1.95261 -0.00002 0.00000 -0.00031 -0.00031 1.95229 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.000300 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-3.515685D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0181 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0181 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0181 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 105.7556 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7446 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7446 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 111.8761 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 4.145252 -0.368526 0.000000 2 1 0 4.542691 0.100041 -0.811756 3 1 0 4.542691 0.100041 0.811756 4 1 0 4.542662 -1.305840 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018067 0.000000 3 H 1.018067 1.623512 0.000000 4 H 1.018083 1.623407 1.623407 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Rotational constants (GHZ): 293.6995765 293.6603605 190.2648735 1|1|UNPC-CHWS-LAP81|FOpt|RB3LYP|6-31G(d,p)|H3N1|NF710|01-Mar-2013|0||# opt b3lyp/6-31g(d,p) nosymm geom=connectivity||NH3 OP||0,1|N,4.145252 ,-0.368526,0.|H,4.542691,0.100041,-0.811756|H,4.542691,0.100041,0.8117 56|H,4.542662,-1.30584,0.||Version=EM64W-G09RevC.01|HF=-56.5577685|RMS D=3.790e-010|RMSF=5.353e-005|Dipole=0.7263784,-0.0000587,0.|Quadrupole =6.5340634,-3.2671945,-3.2668689,-0.5063498,0.,0.|PG=CS [SG(H1N1),X(H2 )]||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 01 11:31:52 2013.