Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6148. 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. 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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 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 09-Oct-2013 ****************************************** %chk=H:\3rdYearLab\OJA_NH3_OPT_631GDP.chk Default route: MaxDisk=10GB ------------------------------------------- # b3lyp/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=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.0738 -0.96758 -0.8165 H -0.74048 -1.9104 -0.8165 H -0.74046 -0.49618 0. H -0.74046 -0.49618 -1.63299 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.073797 -0.967583 -0.816497 2 1 0 -0.740475 -1.910396 -0.816497 3 1 0 -0.740458 -0.496183 0.000000 4 1 0 -0.740458 -0.496183 -1.632993 --------------------------------------------------------------------- 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): 311.9520764 311.9518718 188.0456660 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 12.0848819380 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 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=989911. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5566413624 A.U. after 10 cycles NFock= 10 Conv=0.51D-09 -V/T= 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.29693 -0.84375 -0.45870 -0.45870 -0.24294 Alpha virt. eigenvalues -- 0.08637 0.17688 0.17688 0.68444 0.68444 Alpha virt. eigenvalues -- 0.71649 0.87451 0.88827 0.88827 1.11418 Alpha virt. eigenvalues -- 1.43213 1.43213 1.90050 2.08379 2.22045 Alpha virt. eigenvalues -- 2.22045 2.42718 2.42718 2.72733 3.01137 Alpha virt. eigenvalues -- 3.01137 3.26987 3.44047 3.44047 3.94352 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.677944 0.351508 0.351508 0.351508 2 H 0.351508 0.468368 -0.032016 -0.032016 3 H 0.351508 -0.032016 0.468368 -0.032016 4 H 0.351508 -0.032016 -0.032016 0.468368 Mulliken charges: 1 1 N -0.732468 2 H 0.244156 3 H 0.244156 4 H 0.244156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 119.2793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6447 Y= 0.0000 Z= 0.0000 Tot= 1.6447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0115 YY= -5.9781 ZZ= -5.9781 XY= -1.5913 XZ= -1.3429 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0222 YY= 2.0111 ZZ= 2.0111 XY= -1.5913 XZ= -1.3429 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.8703 YYY= 16.5237 ZZZ= 14.6433 XYY= 8.1294 XXY= 11.6220 XXZ= 9.8073 XZZ= 7.6861 YZZ= 6.6136 YYZ= 4.8811 XYZ= 1.2993 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -71.1839 YYYY= -39.6914 ZZZZ= -33.2326 XXXY= -30.8371 XXXZ= -26.0220 YYYX= -20.0869 YYYZ= -13.4915 ZZZX= -17.0366 ZZZY= -16.1999 XXYY= -21.6250 XXZZ= -18.3875 YYZZ= -14.2936 XXYZ= -9.4893 YYXZ= -6.6376 ZZXY= -7.9679 N-N= 1.208488193800D+01 E-N=-1.560985959179D+02 KE= 5.610338524285D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP49|SP|RB3LYP|6-31G(d,p)|H3N1|OA1811|09-O ct-2013|0||# b3lyp/6-31g(d,p) geom=connectivity nosymm||Title Card Req uired||0,1|N,0,-1.07379711,-0.96758337,-0.81649673|H,0,-0.74047521,-1. 91039646,-0.81649673|H,0,-0.740458,-0.49618319,0.|H,0,-0.740458,-0.496 18319,-1.63299347||Version=EM64W-G09RevD.01|HF=-56.5566414|RMSD=5.143e -010|Dipole=0.6470775,-0.0000083,0.|Quadrupole=-2.990443,1.495237,1.49 5206,-1.1831212,-0.9984116,0.0000129|PG=C03V [C3(N1),3SGV(H1)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 09 14:25:54 2013.