Entering Link 1 = C:\G09W\l1.exe PID= 5952. 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 07-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\avc110\Desktop\3RD YEAR LAB\NH3BH3_FREQ_AVC.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_FREQ_AVC --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.26647 1.6614 -0.00004 H -1.26655 0.23521 -0.82339 H -1.26656 0.23525 0.82337 H 1.0721 -0.46027 0.00003 H 1.07191 1.29625 -1.01411 H 1.07189 1.2963 1.01408 N -0.90105 0.71062 -0.00001 B 0.76709 0.71069 0. 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 -1.266467 1.661398 -0.000035 2 1 0 -1.266547 0.235213 -0.823386 3 1 0 -1.266559 0.235245 0.823372 4 1 0 1.072097 -0.460265 0.000029 5 1 0 1.071908 1.296250 -1.014108 6 1 0 1.071891 1.296297 1.014085 7 7 0 -0.901046 0.710617 -0.000014 8 5 0 0.767093 0.710689 0.000000 --------------------------------------------------------------------- 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 3.157584 2.575065 2.575061 0.000000 5 H 2.574815 2.574985 3.157609 2.028255 0.000000 6 H 2.574812 3.157608 2.574986 2.028255 2.028193 7 N 1.018586 1.018598 1.018598 2.294397 2.294319 8 B 2.244819 2.244935 2.244934 1.210025 1.210045 6 7 8 6 H 0.000000 7 N 2.294319 0.000000 8 B 1.210044 1.668139 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): 73.4666754 17.4986346 17.4984915 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 40.4345739495 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) = -83.2246903205 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 1.76065 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 0.418967 -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 0.766707 -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 0.417343 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 0.417343 5 H -0.027549 0.417340 6 H -0.027549 0.417340 7 N 6.475974 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 -0.363408 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 0.178383 8 B -0.178383 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 150.8666 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= -14.2192 YY= -15.5752 ZZ= -15.5751 XY= -3.9546 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9040 YY= -0.4520 ZZ= -0.4519 XY= -3.9546 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.6702 YYY= -31.6151 ZZZ= 0.0003 XYY= -8.2752 XXY= -10.1057 XXZ= 0.0001 XZZ= -5.4648 YZZ= -12.6609 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.9130 YYYY= -76.9707 ZZZZ= -34.2962 XXXY= -7.5836 XXXZ= -0.0002 YYYX= -14.7046 YYYZ= -0.0001 ZZZX= -0.0002 ZZZY= 0.0003 XXYY= -28.4020 XXZZ= -21.2197 YYZZ= -21.5613 XXYZ= 0.0001 YYXZ= 0.0001 ZZXY= -2.8297 N-N= 4.043457394953D+01 E-N=-2.729557709246D+02 KE= 8.236639839330D+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 0.0006 0.0009 18.5424 23.7766 41.0416 Low frequencies --- 266.2888 632.2327 639.8262 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 -- 266.2802 632.2327 639.8261 Red. masses -- 1.0078 4.9939 1.0453 Frc consts -- 0.0421 1.1761 0.2521 IR Inten -- 0.0000 14.0030 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 -- 639.9412 1069.2384 1069.5996 Red. masses -- 1.0452 1.3349 1.3342 Frc consts -- 0.2522 0.8992 0.8993 IR Inten -- 3.5402 40.5831 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 -- 1196.7211 1203.7163 1203.7264 Red. masses -- 1.1450 1.0607 1.0613 Frc consts -- 0.9662 0.9055 0.9060 IR Inten -- 108.6655 3.4544 3.8523 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 -- 1329.7759 1676.4612 1676.5817 Red. masses -- 1.1793 1.0556 1.0555 Frc consts -- 1.2286 1.7480 1.7480 IR Inten -- 113.6813 27.5777 27.5165 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 -- 2470.4060 2530.4292 2530.4546 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6742 4.2164 4.2163 IR Inten -- 67.2330 231.3703 231.2852 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 0.61 0.09 0.16 -0.30 6 1 -0.15 -0.28 -0.48 0.18 0.33 0.56 0.12 0.21 0.38 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 -- 3462.6268 3579.4785 3579.5888 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2442 8.2446 IR Inten -- 2.5124 27.9227 27.9423 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 -- 24.56544 103.13612 103.13696 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): 73.46668 17.49863 17.49849 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: 383.12 909.64 920.57 920.73 1538.39 (Kelvin) 1538.91 1721.81 1731.88 1731.89 1913.25 2412.05 2412.22 3554.36 3640.72 3640.76 4981.94 5150.06 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 0.378052D-21 -21.422449 -49.327011 Total V=0 0.641727D+11 10.807350 24.884844 Vib (Bot) 0.960255D-32 -32.017613 -73.723279 Vib (Bot) 1 0.727151D+00 -0.138375 -0.318621 Vib (V=0) 0.162999D+01 0.212186 0.488576 Vib (V=0) 1 0.138247D+01 0.140655 0.323870 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 0.000053044 -0.000095465 -0.000000029 2 1 0.000050880 0.000050869 0.000084768 3 1 0.000051008 0.000051140 -0.000085257 4 1 -0.000041579 0.000113415 0.000000038 5 1 -0.000039059 -0.000059515 0.000099234 6 1 -0.000038986 -0.000059422 -0.000098931 7 7 -0.000056433 0.000000088 0.000000592 8 5 0.000021124 -0.000001109 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113415 RMS 0.000059425 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 0.94709 Angle between quadratic step and forces= 45.43 degrees. Linear search not attempted -- first point. TrRot= -0.000006 -0.000001 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 -2.39328 0.00005 0.00000 0.00059 0.00058 -2.39269 Y1 3.13959 -0.00010 0.00000 -0.00015 -0.00015 3.13943 Z1 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 X2 -2.39343 0.00005 0.00000 0.00057 0.00056 -2.39287 Y2 0.44449 0.00005 0.00000 0.00008 0.00008 0.44456 Z2 -1.55597 0.00008 0.00000 0.00013 0.00013 -1.55584 X3 -2.39345 0.00005 0.00000 0.00056 0.00056 -2.39289 Y3 0.44455 0.00005 0.00000 0.00008 0.00008 0.44463 Z3 1.55595 -0.00009 0.00000 -0.00013 -0.00013 1.55582 X4 2.02597 -0.00004 0.00000 -0.00050 -0.00051 2.02546 Y4 -0.86977 0.00011 0.00000 0.00051 0.00051 -0.86927 Z4 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 X5 2.02561 -0.00004 0.00000 -0.00051 -0.00052 2.02509 Y5 2.44956 -0.00006 0.00000 -0.00025 -0.00025 2.44931 Z5 -1.91639 0.00010 0.00000 0.00043 0.00043 -1.91596 X6 2.02558 -0.00004 0.00000 -0.00051 -0.00052 2.02506 Y6 2.44965 -0.00006 0.00000 -0.00026 -0.00026 2.44939 Z6 1.91634 -0.00010 0.00000 -0.00042 -0.00042 1.91592 X7 -1.70273 -0.00006 0.00000 0.00027 0.00026 -1.70247 Y7 1.34287 0.00000 0.00000 -0.00001 -0.00001 1.34286 Z7 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 X8 1.44960 0.00002 0.00000 -0.00041 -0.00041 1.44918 Y8 1.34301 0.00000 0.00000 0.00000 0.00000 1.34301 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000582 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-1.716440D-07 Optimization completed. -- Stationary point found. 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547,0.00000003,-0.00005088,-0.00005087,-0.00008477,-0.00005101,-0.0000 5114,0.00008526,0.00004158,-0.00011342,-0.00000004,0.00003906,0.000059 52,-0.00009923,0.00003899,0.00005942,0.00009893,0.00005643,-0.00000009 ,-0.00000059,-0.00002112,0.00000111,0.00000042|||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 10:50:18 2013.