Entering Link 1 = C:\G09W\l1.exe PID= 3972. 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 21-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\yh1710\Desktop\3rd Year Computational\NH3_energy.chk -------------------------------------- # b3lyp/6-31g nosymm geom=connectivity -------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=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; 99/5=1,9=1/99; ---------- NH3 energy ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0.48017 -0.60134 0.00003 H 0.67997 -1.58722 -0.00002 H 0.67999 -0.10836 0.8538 H 0.67988 -0.10838 -0.85381 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.480166 -0.601341 0.000026 2 1 0 0.679971 -1.587224 -0.000020 3 1 0 0.679990 -0.108360 0.853800 4 1 0 0.679882 -0.108380 -0.853806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.005926 0.000000 3 H 1.005927 1.707644 0.000000 4 H 1.005945 1.707609 1.707606 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): 322.1855344 322.1684841 171.9688198 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9768540037 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 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=917247. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5318861901 A.U. after 10 cycles Convg = 0.1804D-08 -V/T = 2.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.28486 -0.83206 -0.46686 -0.46684 -0.21973 Alpha virt. eigenvalues -- 0.08513 0.17594 0.17595 0.72280 0.74491 Alpha virt. eigenvalues -- 0.74494 0.86593 0.95544 0.95546 1.20516 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.841218 0.341211 0.341211 0.341207 2 H 0.341211 0.432675 -0.031083 -0.031087 3 H 0.341211 -0.031083 0.432676 -0.031088 4 H 0.341207 -0.031087 -0.031088 0.432690 Mulliken atomic charges: 1 1 N -0.864848 2 H 0.288285 3 H 0.288284 4 H 0.288278 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): = 48.2396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3390 Y= 0.0001 Z= -0.0001 Tot= 1.3390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7579 YY= -5.6687 ZZ= -5.6688 XY= -0.8052 XZ= 0.0002 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3928 YY= 0.6964 ZZ= 0.6963 XY= -0.8052 XZ= 0.0002 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.6119 YYY= 9.2230 ZZZ= -0.0004 XYY= -1.9965 XXY= 4.6650 XXZ= 0.0001 XZZ= -2.4809 YZZ= 4.4123 YYZ= -0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21.8762 YYYY= -18.9197 ZZZZ= -9.0343 XXXY= 7.5839 XXXZ= -0.0001 YYYX= 3.4545 YYYZ= 0.0005 ZZZX= -0.0001 ZZZY= 0.0003 XXYY= -7.0940 XXZZ= -4.2889 YYZZ= -6.2680 XXYZ= 0.0001 YYXZ= -0.0001 ZZXY= 2.2215 N-N= 1.197685400365D+01 E-N=-1.560078623184D+02 KE= 5.621226579884D+01 1|1|UNPC-CHWS-141|SP|RB3LYP|6-31G|H3N1|YH1710|21-Feb-2013|0||# b3lyp/6 -31g nosymm geom=connectivity||NH3 energy||0,1|N,0,0.480166,-0.601341, 0.000026|H,0,0.679971,-1.587224,-0.00002|H,0,0.67999,-0.10836,0.8538|H ,0,0.679882,-0.10838,-0.853806||Version=EM64W-G09RevC.01|HF=-56.531886 2|RMSD=1.804e-009|Dipole=0.5267865,0.0000262,-0.0000533|Quadrupole=-1. 0354789,0.5177611,0.5177178,-0.59865,0.0001249,0.0001335|PG=C01 [X(H3N 1)]||@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. 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 Thu Feb 21 13:10:08 2013.