Entering Link 1 = C:\G09W\l1.exe PID= 3076. 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 18-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\nht10\Desktop\3rdyearlab\NH3BH3 freq.chk ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 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=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- NH3BH3 Frequency ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.79612 -0.835 -0.43639 H -1.7962 -2.26119 -1.25974 H -1.79621 -2.26115 0.38702 H 0.54245 -2.95666 -0.43632 H 0.54226 -1.20015 -1.45046 H 0.54224 -1.2001 0.57773 N -1.4307 -1.78578 -0.43637 B 0.23744 -1.78571 -0.43635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.796119 -0.835000 -0.436386 2 1 0 -1.796198 -2.261185 -1.259737 3 1 0 -1.796210 -2.261153 0.387021 4 1 0 0.542446 -2.956663 -0.436322 5 1 0 0.542256 -1.200149 -1.450459 6 1 0 0.542239 -1.200102 0.577734 7 7 0 -1.430698 -1.785782 -0.436365 8 5 0 0.237442 -1.785710 -0.436351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646788 0.000000 3 H 1.646788 1.646758 0.000000 4 H 3.157585 2.575065 2.575061 0.000000 5 H 2.574816 2.574983 3.157608 2.028254 0.000000 6 H 2.574812 3.157607 2.574984 2.028254 2.028193 7 N 1.018587 1.018597 1.018598 2.294397 2.294319 8 B 2.244821 2.244935 2.244934 1.210024 1.210045 6 7 8 6 H 0.000000 7 N 2.294319 0.000000 8 B 1.210044 1.668140 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4667006 17.4986235 17.4984819 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. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4345722791 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246903209 A.U. after 11 cycles Convg = 0.6363D-08 -V/T = 2.0104 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2497791. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.22D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.07D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.35D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-07. Inverted reduced A of dimension 124 with in-core refinement. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41342 -6.67466 -0.94738 -0.54785 -0.54783 Alpha occ. eigenvalues -- -0.50375 -0.34681 -0.26700 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10582 0.18566 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65292 0.65294 0.66862 0.78870 0.80134 Alpha virt. eigenvalues -- 0.80135 0.88739 0.95654 0.95656 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54901 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76066 1.76069 2.00514 2.08657 Alpha virt. eigenvalues -- 2.18091 2.18093 2.27031 2.27033 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44314 2.44792 2.69149 2.69152 Alpha virt. eigenvalues -- 2.72441 2.90644 2.90647 3.04020 3.16344 Alpha virt. eigenvalues -- 3.21875 3.21878 3.40166 3.40168 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418944 -0.021354 -0.021354 0.003399 -0.001438 -0.001438 2 H -0.021354 0.418966 -0.021359 -0.001438 -0.001439 0.003400 3 H -0.021354 -0.021359 0.418967 -0.001438 0.003400 -0.001439 4 H 0.003399 -0.001438 -0.001438 0.766706 -0.020035 -0.020035 5 H -0.001438 -0.001439 0.003400 -0.020035 0.766738 -0.020045 6 H -0.001438 0.003400 -0.001439 -0.020035 -0.020045 0.766738 7 N 0.338493 0.338483 0.338483 -0.027543 -0.027549 -0.027549 8 B -0.017534 -0.017532 -0.017532 0.417344 0.417340 0.417340 7 8 1 H 0.338493 -0.017534 2 H 0.338483 -0.017532 3 H 0.338483 -0.017532 4 H -0.027543 0.417344 5 H -0.027549 0.417340 6 H -0.027549 0.417340 7 N 6.475975 0.182831 8 B 0.182831 3.582046 Mulliken atomic charges: 1 1 H 0.302282 2 H 0.302272 3 H 0.302272 4 H -0.116959 5 H -0.116971 6 H -0.116971 7 N -0.591623 8 B 0.035698 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315203 8 B -0.315203 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.180611 2 H 0.180590 3 H 0.180590 4 H -0.235377 5 H -0.235413 6 H -0.235412 7 N -0.363409 8 B 0.527820 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N 0.178382 8 B -0.178382 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 360.8267 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5648 Y= -0.0003 Z= 0.0000 Tot= 5.5648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3245 YY= -15.5737 ZZ= -15.5751 XY= 9.9374 XZ= 2.4283 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8333 YY= -2.4159 ZZ= -2.4173 XY= 9.9374 XZ= 2.4283 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.2402 YYY= 85.0250 ZZZ= 20.3889 XYY= -14.9618 XXY= 14.8645 XXZ= 3.6324 XZZ= 1.7250 YZZ= 26.2207 YYZ= 6.7954 XYZ= -4.3363 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.9334 YYYY= -343.6455 ZZZZ= -52.0899 XXXY= -12.9287 XXXZ= -3.1596 YYYX= 14.8756 YYYZ= -37.1003 ZZZX= -3.1831 ZZZY= -34.3248 XXYY= -46.3426 XXZZ= -21.3851 YYZZ= -58.3772 XXYZ= -6.4862 YYXZ= 6.5288 ZZXY= -1.1831 N-N= 4.043457227907D+01 E-N=-2.729557696726D+02 KE= 8.236640018441D+01 Exact polarizability: 22.953 0.000 24.110 0.000 0.000 24.111 Approx polarizability: 26.342 0.000 31.244 0.000 0.000 31.244 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0009 -0.0008 18.5248 23.7751 41.0186 Low frequencies --- 266.2845 632.2308 639.8256 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 266.2759 632.2308 639.8256 Red. masses -- 1.0078 4.9939 1.0453 Frc consts -- 0.0421 1.1761 0.2521 IR Inten -- 0.0000 14.0032 3.5517 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.45 0.37 0.01 0.00 0.58 0.17 0.00 2 1 0.00 -0.39 0.22 0.35 0.00 0.00 -0.30 0.20 -0.02 3 1 0.00 0.39 0.22 0.35 0.00 0.00 -0.29 0.20 0.02 4 1 0.00 0.00 -0.36 -0.28 0.03 0.00 0.46 0.11 0.00 5 1 0.00 0.32 0.18 -0.29 -0.01 0.03 -0.23 0.14 0.02 6 1 0.00 -0.32 0.18 -0.29 -0.01 -0.03 -0.23 0.14 -0.02 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.05 0.00 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 -0.03 0.00 4 5 6 A A A Frequencies -- 639.9375 1069.2373 1069.5987 Red. masses -- 1.0452 1.3349 1.3342 Frc consts -- 0.2522 0.8992 0.8993 IR Inten -- 3.5402 40.5829 40.4670 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.21 0.00 0.00 0.13 -0.45 -0.07 0.00 2 1 -0.51 -0.02 0.18 -0.39 -0.03 0.08 0.22 -0.11 0.03 3 1 0.51 0.01 0.18 0.39 0.03 0.08 0.22 -0.11 -0.03 4 1 0.00 0.00 0.16 0.00 0.00 -0.17 0.63 0.04 0.00 5 1 0.40 0.02 0.12 -0.54 -0.06 -0.07 -0.31 0.14 0.06 6 1 -0.40 -0.02 0.12 0.54 0.06 -0.07 -0.31 0.14 -0.06 7 7 0.00 0.00 -0.05 0.00 0.00 -0.11 0.00 0.11 0.00 8 5 0.00 0.00 -0.03 0.00 0.00 0.14 0.00 -0.14 0.00 7 8 9 A A A Frequencies -- 1196.7203 1203.7157 1203.7261 Red. masses -- 1.1450 1.0607 1.0613 Frc consts -- 0.9662 0.9055 0.9060 IR Inten -- 108.6660 3.4544 3.8522 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 2 1 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.01 0.01 3 1 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.01 4 1 0.53 0.17 0.00 0.01 0.00 0.75 -0.31 -0.14 0.02 5 1 0.55 -0.06 0.17 -0.25 0.37 0.08 0.11 0.54 0.38 6 1 0.55 -0.06 -0.17 0.24 -0.40 0.10 0.12 0.53 -0.37 7 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 8 5 -0.11 0.00 0.00 0.00 0.00 -0.07 0.01 -0.07 0.00 10 11 12 A A A Frequencies -- 1329.7737 1676.4595 1676.5827 Red. masses -- 1.1793 1.0556 1.0555 Frc consts -- 1.2286 1.7480 1.7480 IR Inten -- 113.6817 27.5776 27.5167 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.21 0.00 -0.29 -0.15 0.00 0.00 0.00 0.75 2 1 0.53 -0.11 -0.18 0.14 0.53 -0.39 0.25 -0.39 0.07 3 1 0.53 -0.11 0.18 0.14 0.52 0.39 -0.25 0.39 0.08 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 5 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 6 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 7 7 -0.11 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 -0.06 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 2470.4088 2530.4309 2530.4596 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6742 4.2164 4.2163 IR Inten -- 67.2328 231.3704 231.2847 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 2 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 3 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 -0.15 0.56 0.00 0.01 -0.05 -0.01 -0.21 0.78 0.00 5 1 -0.15 -0.28 0.48 -0.19 -0.36 0.60 0.10 0.16 -0.31 6 1 -0.15 -0.28 -0.48 0.18 0.33 0.56 0.12 0.20 0.38 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.04 0.00 0.00 0.00 0.01 -0.10 0.00 -0.10 -0.01 16 17 18 A A A Frequencies -- 3462.6293 3579.4887 3579.5846 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2443 8.2446 IR Inten -- 2.5124 27.9231 27.9422 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.55 0.00 0.01 -0.02 -0.02 -0.28 0.76 0.00 2 1 -0.18 -0.27 -0.47 0.24 0.33 0.56 0.15 0.19 0.35 3 1 -0.18 -0.27 0.48 -0.25 -0.34 0.58 0.14 0.17 -0.32 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 7 0.04 0.00 0.00 0.00 0.00 -0.08 0.00 -0.08 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56543 103.13618 103.13702 X 1.00000 -0.00005 -0.00001 Y 0.00005 1.00000 0.00016 Z 0.00001 -0.00016 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52584 0.83980 0.83979 Rotational constants (GHZ): 73.46670 17.49862 17.49848 Zero-point vibrational energy 183968.2 (Joules/Mol) 43.96946 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.11 909.64 920.57 920.73 1538.39 (Kelvin) 1538.91 1721.81 1731.88 1731.89 1913.25 2412.05 2412.23 3554.36 3640.72 3640.76 4981.95 5150.08 5150.22 Zero-point correction= 0.070070 (Hartree/Particle) Thermal correction to Energy= 0.073909 Thermal correction to Enthalpy= 0.074853 Thermal correction to Gibbs Free Energy= 0.046574 Sum of electronic and zero-point Energies= -83.154621 Sum of electronic and thermal Energies= -83.150781 Sum of electronic and thermal Enthalpies= -83.149837 Sum of electronic and thermal Free Energies= -83.178116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.003 59.519 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.601 6.041 3.090 Vibration 1 0.672 1.735 1.620 Q Log10(Q) Ln(Q) Total Bot 0.378055D-21 -21.422446 -49.327004 Total V=0 0.641733D+11 10.807355 24.884854 Vib (Bot) 0.960262D-32 -32.017610 -73.723272 Vib (Bot) 1 0.727164D+00 -0.138367 -0.318603 Vib (V=0) 0.163001D+01 0.212190 0.488585 Vib (V=0) 1 0.138248D+01 0.140658 0.323878 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578657D+04 3.762421 8.663295 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000053359 -0.000096208 -0.000000029 2 1 0.000050561 0.000050468 0.000084333 3 1 0.000050689 0.000050740 -0.000084821 4 1 -0.000041512 0.000113028 0.000000038 5 1 -0.000038982 -0.000059454 0.000099166 6 1 -0.000038909 -0.000059360 -0.000098863 7 7 -0.000055976 0.000001554 0.000000592 8 5 0.000020771 -0.000000768 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113028 RMS 0.000059310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00270 0.01762 0.01763 0.04247 0.05833 Eigenvalues --- 0.05836 0.08907 0.08909 0.12362 0.14025 Eigenvalues --- 0.14030 0.19816 0.30431 0.50811 0.50813 Eigenvalues --- 0.61179 0.94703 0.94708 Angle between quadratic step and forces= 45.42 degrees. Linear search not attempted -- first point. TrRot= -0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.39417 0.00005 0.00000 0.00059 0.00058 -3.39359 Y1 -1.57792 -0.00010 0.00000 -0.00015 -0.00016 -1.57808 Z1 -0.82465 0.00000 0.00000 0.00000 0.00000 -0.82465 X2 -3.39432 0.00005 0.00000 0.00057 0.00056 -3.39376 Y2 -4.27302 0.00005 0.00000 0.00008 0.00007 -4.27295 Z2 -2.38056 0.00008 0.00000 0.00013 0.00013 -2.38042 X3 -3.39434 0.00005 0.00000 0.00056 0.00056 -3.39379 Y3 -4.27296 0.00005 0.00000 0.00008 0.00008 -4.27288 Z3 0.73136 -0.00008 0.00000 -0.00013 -0.00013 0.73123 X4 1.02507 -0.00004 0.00000 -0.00050 -0.00051 1.02456 Y4 -5.58728 0.00011 0.00000 0.00050 0.00051 -5.58678 Z4 -0.82453 0.00000 0.00000 0.00000 0.00000 -0.82453 X5 1.02472 -0.00004 0.00000 -0.00051 -0.00052 1.02419 Y5 -2.26795 -0.00006 0.00000 -0.00025 -0.00025 -2.26820 Z5 -2.74097 0.00010 0.00000 0.00043 0.00043 -2.74054 X6 1.02468 -0.00004 0.00000 -0.00051 -0.00052 1.02416 Y6 -2.26786 -0.00006 0.00000 -0.00026 -0.00025 -2.26812 Z6 1.09176 -0.00010 0.00000 -0.00042 -0.00042 1.09133 X7 -2.70363 -0.00006 0.00000 0.00027 0.00026 -2.70336 Y7 -3.37464 0.00000 0.00000 -0.00001 -0.00001 -3.37465 Z7 -0.82461 0.00000 0.00000 0.00000 0.00000 -0.82461 X8 0.44870 0.00002 0.00000 -0.00041 -0.00041 0.44829 Y8 -3.37450 0.00000 0.00000 0.00001 0.00001 -3.37450 Z8 -0.82458 0.00000 0.00000 0.00000 0.00000 -0.82458 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000583 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-1.712668D-07 Optimization completed. -- Stationary point found. 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SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 18 23:08:24 2012.