Entering Link 1 = C:\G09W\l1.exe PID= 5028. 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. 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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 12-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\cv710\3rdyearlab\NH3_opt_631g_dp.chk ---------------------------------------- # hf/6-31g(d,p) geom=connectivity nosymm ---------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1/1,2,3; 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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -1.0307 -0.17544 0. H -0.69736 0.29596 -0.8165 H -0.69738 -1.11825 0. H -0.69736 0.29596 0.8165 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.030702 -0.175439 0.000000 2 1 0 -0.697363 0.295962 -0.816497 3 1 0 -0.697380 -1.118252 0.000000 4 1 0 -0.697363 0.295962 0.816497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632993 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Rotational constants (GHZ): 311.9520811 311.9518760 188.0456685 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 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 12.0848820219 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= 205 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= 205 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=949573. SCF Done: E(RHF) = -56.1953252444 A.U. after 10 cycles Convg = 0.2676D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.53152 -1.13572 -0.62835 -0.62835 -0.41238 Alpha virt. eigenvalues -- 0.22555 0.32665 0.32665 0.89941 0.89941 Alpha virt. eigenvalues -- 0.96464 1.14188 1.16739 1.16739 1.33362 Alpha virt. eigenvalues -- 1.70368 1.70368 2.20039 2.38835 2.53385 Alpha virt. eigenvalues -- 2.53385 2.75707 2.75707 3.05373 3.34958 Alpha virt. eigenvalues -- 3.34958 3.65077 3.82868 3.82868 4.34971 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.721331 0.360096 0.360096 0.360096 2 H 0.360096 0.428725 -0.028014 -0.028014 3 H 0.360096 -0.028014 0.428725 -0.028014 4 H 0.360096 -0.028014 -0.028014 0.428725 Mulliken atomic charges: 1 1 N -0.801620 2 H 0.267207 3 H 0.267207 4 H 0.267207 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): = 60.2083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7187 Y= 0.0000 Z= 0.0000 Tot= 1.7187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0938 YY= -5.9375 ZZ= -5.9375 XY= -0.3015 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1042 YY= 2.0521 ZZ= 2.0521 XY= -0.3015 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.8678 YYY= 2.1906 ZZZ= 0.0000 XYY= 6.4425 XXY= 2.1217 XXZ= 0.0000 XZZ= 6.3896 YZZ= 1.9760 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.0211 YYYY= -9.4908 ZZZZ= -9.0500 XXXY= -5.4153 XXXZ= 0.0000 YYYX= -2.8144 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.3226 XXZZ= -9.9504 YYZZ= -3.5273 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.6788 N-N= 1.208488202193D+01 E-N=-1.559868843573D+02 KE= 5.609910352180D+01 1|1|UNPC-CHWS-LAP64|SP|RHF|6-31G(d,p)|H3N1|CV710|12-Oct-2012|0||# hf/6 -31g(d,p) geom=connectivity nosymm||Title Card Required||0,1|N,0,-1.03 070171,-0.17543859,0.|H,0,-0.6973626,0.29596158,-0.81649673|H,0,-0.697 37982,-1.11825168,0.|H,0,-0.6973626,0.29596158,0.81649673||Version=EM6 4W-G09RevC.01|HF=-56.1953252|RMSD=2.676e-009|Dipole=0.6761964,-0.00000 84,0.|Quadrupole=-3.0513741,1.5256889,1.5256852,-0.2241401,0.,0.|PG=C0 3V [C3(N1),3SGV(H1)]||@ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 12 14:05:29 2012.