Entering Link 1 = C:\G09W\l1.exe PID= 5376. 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 15-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\fc1510\Year 3\3rdyearlab\fc1510_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 -1.18356 1.18016 -0.00004 H -1.18363 -0.24602 -0.82339 H -1.18365 -0.24599 0.82337 H 1.15501 -0.9415 0.00003 H 1.15482 0.81501 -1.01411 H 1.1548 0.81506 1.01408 B 0.85001 0.22945 0. N -0.81813 0.22938 -0.00001 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 -1.183555 1.180162 -0.000035 2 1 0 -1.183634 -0.246023 -0.823386 3 1 0 -1.183646 -0.245991 0.823372 4 1 0 1.155010 -0.941501 0.000029 5 1 0 1.154821 0.815013 -1.014108 6 1 0 1.154803 0.815060 1.014085 7 5 0 0.850006 0.229452 0.000000 8 7 0 -0.818134 0.229380 -0.000014 --------------------------------------------------------------------- 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 2.574817 2.574984 3.157608 2.028254 0.000000 6 H 2.574812 3.157607 2.574984 2.028254 2.028193 7 B 2.244821 2.244935 2.244934 1.210024 1.210045 8 N 1.018587 1.018597 1.018598 2.294397 2.294320 6 7 8 6 H 0.000000 7 B 1.210044 0.000000 8 N 2.294319 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 17.4986220 17.4984804 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 40.4345710345 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 B -0.017534 -0.017532 -0.017532 0.417344 0.417340 0.417340 8 N 0.338493 0.338483 0.338483 -0.027543 -0.027549 -0.027549 7 8 1 H -0.017534 0.338493 2 H -0.017532 0.338483 3 H -0.017532 0.338483 4 H 0.417344 -0.027543 5 H 0.417340 -0.027549 6 H 0.417340 -0.027549 7 B 3.582046 0.182831 8 N 0.182831 6.475975 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 B 0.035698 8 N -0.591623 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315203 8 N 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 B 0.527820 8 N -0.363409 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 B -0.178382 8 N 0.178382 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 121.1048 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= -15.1420 YY= -15.5749 ZZ= -15.5751 XY= -1.2766 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2887 YY= -0.1442 ZZ= -0.1444 XY= -1.2766 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.3218 YYY= -9.1292 ZZZ= 0.0003 XYY= -7.0491 XXY= -3.4746 XXZ= 0.0001 XZZ= -6.7562 YZZ= -5.1656 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.0511 YYYY= -37.7554 ZZZZ= -34.2962 XXXY= -3.2866 XXXZ= -0.0002 YYYX= -5.6419 YYYZ= 0.0000 ZZZX= -0.0002 ZZZY= 0.0001 XXYY= -23.0304 XXZZ= -22.2330 YYZZ= -12.9825 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.6282 N-N= 4.043457103447D+01 E-N=-2.729557667814D+02 KE= 8.236639985680D+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 --- -0.0015 -0.0012 -0.0009 18.5275 23.7762 41.0207 Low frequencies --- 266.2847 632.2308 639.8257 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 -- 266.2760 632.2308 639.8257 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 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.03 0.00 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.05 0.00 4 5 6 A A A Frequencies -- 639.9376 1069.2372 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 5 0.00 0.00 -0.03 0.00 0.00 0.14 0.00 -0.14 0.00 8 7 0.00 0.00 -0.05 0.00 0.00 -0.11 0.00 0.11 0.00 7 8 9 A A A Frequencies -- 1196.7204 1203.7157 1203.7262 Red. masses -- 1.1450 1.0607 1.0613 Frc consts -- 0.9662 0.9055 0.9060 IR Inten -- 108.6660 3.4546 3.8519 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 0.03 5 1 0.55 -0.06 0.17 -0.25 0.36 0.08 0.10 0.55 0.38 6 1 0.55 -0.06 -0.17 0.24 -0.40 0.10 0.12 0.52 -0.37 7 5 -0.11 0.00 0.00 0.00 0.00 -0.07 0.01 -0.07 0.00 8 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 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 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 8 7 -0.11 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 2470.4084 2530.4300 2530.4593 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6742 4.2164 4.2163 IR Inten -- 67.2329 231.3702 231.2849 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 0.02 -0.06 -0.01 -0.21 0.78 0.00 5 1 -0.15 -0.28 0.48 -0.19 -0.36 0.61 0.09 0.16 -0.30 6 1 -0.15 -0.28 -0.48 0.18 0.33 0.56 0.12 0.21 0.39 7 5 0.04 0.00 0.00 0.00 0.01 -0.10 0.00 -0.10 -0.01 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.04 0.00 0.00 0.00 0.00 -0.08 0.00 -0.08 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 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56543 103.13619 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 -21.422444 -49.327001 Total V=0 0.641733D+11 10.807355 24.884854 Vib (Bot) 0.960264D-32 -32.017609 -73.723270 Vib (Bot) 1 0.727164D+00 -0.138368 -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 8.663296 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000053355 -0.000096207 -0.000000029 2 1 0.000050558 0.000050467 0.000084332 3 1 0.000050702 0.000050740 -0.000084821 4 1 -0.000041521 0.000113024 0.000000048 5 1 -0.000039077 -0.000059499 0.000099245 6 1 -0.000038918 -0.000059366 -0.000098854 7 5 0.000020851 -0.000000737 -0.000000470 8 7 -0.000055950 0.000001578 0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113024 RMS 0.000059320 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= -0.000007 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 -2.23659 0.00005 0.00000 0.00059 0.00058 -2.23601 Y1 2.23018 -0.00010 0.00000 -0.00015 -0.00016 2.23003 Z1 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 X2 -2.23674 0.00005 0.00000 0.00057 0.00056 -2.23618 Y2 -0.46492 0.00005 0.00000 0.00008 0.00008 -0.46484 Z2 -1.55597 0.00008 0.00000 0.00013 0.00013 -1.55584 X3 -2.23677 0.00005 0.00000 0.00056 0.00056 -2.23621 Y3 -0.46486 0.00005 0.00000 0.00008 0.00008 -0.46477 Z3 1.55595 -0.00008 0.00000 -0.00013 -0.00013 1.55582 X4 2.18265 -0.00004 0.00000 -0.00050 -0.00051 2.18214 Y4 -1.77918 0.00011 0.00000 0.00050 0.00051 -1.77867 Z4 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 X5 2.18230 -0.00004 0.00000 -0.00051 -0.00052 2.18177 Y5 1.54015 -0.00006 0.00000 -0.00025 -0.00025 1.53990 Z5 -1.91639 0.00010 0.00000 0.00043 0.00043 -1.91596 X6 2.18226 -0.00004 0.00000 -0.00051 -0.00052 2.18174 Y6 1.54024 -0.00006 0.00000 -0.00026 -0.00025 1.53999 Z6 1.91634 -0.00010 0.00000 -0.00042 -0.00042 1.91592 X7 1.60628 0.00002 0.00000 -0.00041 -0.00041 1.60586 Y7 0.43360 0.00000 0.00000 0.00001 0.00001 0.43361 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -1.54605 -0.00006 0.00000 0.00027 0.00026 -1.54578 Y8 0.43347 0.00000 0.00000 -0.00001 -0.00001 0.43346 Z8 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 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=-1.713423D-07 Optimization completed. -- Stationary point found. 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5335,0.00009621,0.00000003,-0.00005056,-0.00005047,-0.00008433,-0.0000 5070,-0.00005074,0.00008482,0.00004152,-0.00011302,-0.00000005,0.00003 908,0.00005950,-0.00009924,0.00003892,0.00005937,0.00009885,-0.0000208 5,0.00000074,0.00000047,0.00005595,-0.00000158,-0.00000055|||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 15 18:46:32 2013.