Entering Link 1 = C:\G09W\l1.exe PID= 2984. 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 22-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ab1810\3rdyearlab\nh3bh3_frequency.chk ------------------------------------ # freq b3lyp/6-31g geom=connectivity ------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=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=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- NH3BH3 frequency ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.0811 0.24545 0.9309 H -1.08111 0.68343 -0.67801 H -1.08106 -0.92894 -0.25287 H 1.25153 -0.29879 -1.13238 H 1.25144 1.13011 0.30739 H 1.25162 -0.83126 0.82495 B 0.94108 0.00001 0.00001 N -0.74525 -0.00001 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 -1.081104 0.245453 0.930896 2 1 0 -1.081105 0.683430 -0.678009 3 1 0 -1.081058 -0.928937 -0.252866 4 1 0 1.251533 -0.298786 -1.132384 5 1 0 1.251440 1.130106 0.307394 6 1 0 1.251617 -0.831256 0.824950 7 5 0 0.941078 0.000009 0.000007 8 7 0 -0.745245 -0.000008 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.667453 0.000000 3 H 1.667478 1.667475 0.000000 4 H 3.161410 2.571460 2.571308 0.000000 5 H 2.571406 2.571246 3.161344 2.028471 0.000000 6 H 2.571403 3.161448 2.571498 2.028468 2.028498 7 B 2.239647 2.239641 2.239625 1.211598 1.211582 8 N 1.019619 1.019599 1.019617 2.314882 2.314822 6 7 8 6 H 0.000000 7 B 1.211597 0.000000 8 N 2.314946 1.686323 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.081104 0.243520 -0.931403 2 1 0 1.081105 0.684836 0.676589 3 1 0 1.081058 -0.928410 0.254794 4 1 0 -1.251533 -0.296435 1.133002 5 1 0 -1.251440 1.129465 -0.309739 6 1 0 -1.251617 -0.832967 -0.823222 7 5 0 -0.941078 0.000009 -0.000007 8 7 0 0.745245 -0.000008 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 72.7254678 17.2690388 17.2689704 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2499191302 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=1054284. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1942259188 A.U. after 11 cycles Convg = 0.4147D-08 -V/T = 2.0064 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 30 NOA= 9 NOB= 9 NVA= 21 NVB= 21 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=910643. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 24 vectors produced by pass 0 Test12= 7.00D-16 3.70D-09 XBig12= 1.35D+01 2.00D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.00D-16 3.70D-09 XBig12= 7.60D-02 1.05D-01. 24 vectors produced by pass 2 Test12= 7.00D-16 3.70D-09 XBig12= 5.24D-05 3.08D-03. 24 vectors produced by pass 3 Test12= 7.00D-16 3.70D-09 XBig12= 2.71D-08 4.64D-05. 18 vectors produced by pass 4 Test12= 7.00D-16 3.70D-09 XBig12= 5.46D-12 7.86D-07. 3 vectors produced by pass 5 Test12= 7.00D-16 3.70D-09 XBig12= 1.82D-15 1.47D-08. Inverted reduced A of dimension 117 with in-core refinement. Isotropic polarizability for W= 0.000000 22.67 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.40627 -6.67045 -0.95112 -0.55492 -0.55492 Alpha occ. eigenvalues -- -0.49979 -0.34434 -0.26649 -0.26649 Alpha virt. eigenvalues -- 0.02555 0.10355 0.10355 0.18204 0.22352 Alpha virt. eigenvalues -- 0.22353 0.24965 0.46526 0.46527 0.49967 Alpha virt. eigenvalues -- 0.69084 0.71640 0.71641 0.81468 0.85995 Alpha virt. eigenvalues -- 0.85996 0.91995 1.03839 1.07261 1.07262 Alpha virt. eigenvalues -- 1.49442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.395387 -0.022886 -0.022884 0.003092 -0.001997 -0.001998 2 H -0.022886 0.395378 -0.022883 -0.001997 -0.001998 0.003091 3 H -0.022884 -0.022883 0.395385 -0.001998 0.003092 -0.001997 4 H 0.003092 -0.001997 -0.001998 0.765512 -0.024350 -0.024355 5 H -0.001997 -0.001998 0.003092 -0.024350 0.765516 -0.024350 6 H -0.001998 0.003091 -0.001997 -0.024355 -0.024350 0.765500 7 B -0.012280 -0.012279 -0.012281 0.418399 0.418399 0.418399 8 N 0.311409 0.311415 0.311407 -0.030617 -0.030623 -0.030612 7 8 1 H -0.012280 0.311409 2 H -0.012279 0.311415 3 H -0.012281 0.311407 4 H 0.418399 -0.030617 5 H 0.418399 -0.030623 6 H 0.418399 -0.030612 7 B 3.643117 0.096914 8 N 0.096914 6.847745 Mulliken atomic charges: 1 1 H 0.352158 2 H 0.352160 3 H 0.352160 4 H -0.103685 5 H -0.103689 6 H -0.103678 7 B 0.041612 8 N -0.787039 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.269439 8 N 0.269439 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.206547 2 H 0.206558 3 H 0.206549 4 H -0.238376 5 H -0.238371 6 H -0.238343 7 B 0.545713 8 N -0.450279 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 -0.169376 8 N 0.169376 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 119.0344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6794 Y= -0.0001 Z= 0.0000 Tot= 5.6794 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3491 YY= -15.6415 ZZ= -15.6416 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4717 YY= 0.2359 ZZ= 0.2358 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3653 YYY= -1.1676 ZZZ= -1.2100 XYY= 8.2937 XXY= 0.0002 XXZ= -0.0001 XZZ= 8.2937 YZZ= 1.1670 YYZ= 1.2099 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.6619 YYYY= -34.4428 ZZZZ= -34.4426 XXXY= 0.0001 XXXZ= -0.0001 YYYX= -0.4542 YYYZ= 0.0000 ZZZX= -0.4715 ZZZY= 0.0000 XXYY= -23.8876 XXZZ= -23.8876 YYZZ= -11.4809 XXYZ= 0.0001 YYXZ= 0.4715 ZZXY= 0.4543 N-N= 4.024991913019D+01 E-N=-2.728330500520D+02 KE= 8.266907084022D+01 Exact polarizability: 20.865 0.001 23.578 0.000 -0.001 23.578 Approx polarizability: 22.853 0.001 29.458 0.000 0.000 29.458 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 --- -0.0009 -0.0009 0.0010 18.1359 22.7036 46.7725 Low frequencies --- 257.9971 632.0303 668.0959 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 -- 257.9935 632.0302 668.0959 Red. masses -- 1.0078 5.7718 1.0402 Frc consts -- 0.0395 1.3584 0.2736 IR Inten -- 0.0000 19.8684 2.6198 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.43 -0.11 -0.32 0.00 0.02 -0.28 -0.13 -0.12 2 1 0.00 0.31 -0.32 -0.32 -0.01 -0.01 0.58 -0.12 -0.11 3 1 0.00 0.12 0.43 -0.32 0.02 0.00 -0.29 -0.12 -0.13 4 1 0.00 -0.35 -0.09 0.30 0.01 -0.04 -0.24 -0.12 -0.09 5 1 0.00 0.10 0.35 0.30 -0.04 0.01 -0.24 -0.09 -0.12 6 1 0.00 0.26 -0.26 0.29 0.03 0.03 0.48 -0.08 -0.08 7 5 0.00 0.00 0.00 0.52 0.00 0.00 0.00 0.03 0.03 8 7 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 0.03 0.03 4 5 6 A A A Frequencies -- 669.5961 1089.5887 1090.4412 Red. masses -- 1.0402 1.3178 1.3179 Frc consts -- 0.2748 0.9217 0.9233 IR Inten -- 2.6158 50.6790 50.7441 Atom AN X Y Z X Y Z X Y Z 1 1 -0.50 0.12 -0.11 0.25 0.08 0.06 0.43 -0.07 0.05 2 1 0.00 0.13 -0.13 -0.50 0.05 0.05 0.01 -0.07 0.07 3 1 0.50 0.11 -0.13 0.24 0.06 0.08 -0.43 -0.05 0.07 4 1 -0.42 0.10 -0.07 -0.31 -0.12 -0.05 -0.51 0.08 -0.01 5 1 0.42 0.07 -0.10 -0.29 -0.05 -0.12 0.52 0.01 -0.08 6 1 0.00 0.11 -0.12 0.60 -0.02 -0.03 -0.01 0.11 -0.11 7 5 0.00 -0.03 0.03 0.00 0.09 0.09 0.00 -0.09 0.09 8 7 0.00 -0.03 0.03 0.00 -0.07 -0.07 0.00 0.07 -0.07 7 8 9 A A A Frequencies -- 1194.4144 1204.6809 1204.8805 Red. masses -- 1.1308 1.0629 1.0629 Frc consts -- 0.9505 0.9088 0.9092 IR Inten -- 117.5712 2.9884 3.1424 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.00 -0.01 0.01 0.01 0.00 0.01 -0.01 0.00 2 1 -0.06 0.01 0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 3 1 -0.06 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 4 1 0.54 -0.02 0.17 -0.26 -0.26 -0.19 -0.13 0.68 0.12 5 1 0.54 0.17 -0.02 0.22 0.22 0.40 -0.18 0.08 0.61 6 1 0.55 -0.13 -0.13 0.03 -0.54 0.52 0.26 -0.03 -0.14 7 5 -0.11 0.00 0.00 0.00 0.05 -0.06 0.00 -0.06 -0.05 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 -- 1355.1204 1727.4110 1727.9818 Red. masses -- 1.1627 1.0655 1.0653 Frc consts -- 1.2580 1.8732 1.8742 IR Inten -- 173.0650 41.2006 41.1256 Atom AN X Y Z X Y Z X Y Z 1 1 0.54 -0.05 0.18 -0.14 0.64 0.10 -0.22 -0.37 -0.21 2 1 0.54 -0.13 -0.13 0.26 -0.11 -0.06 -0.01 -0.53 0.55 3 1 0.54 0.18 -0.05 -0.12 0.12 0.67 0.23 0.20 0.31 4 1 0.03 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 0.03 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 7 5 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.11 0.00 0.00 0.00 -0.05 -0.05 0.00 0.05 -0.05 13 14 15 A A A Frequencies -- 2464.2972 2527.8027 2528.0340 Red. masses -- 1.0226 1.1166 1.1166 Frc consts -- 3.6589 4.2038 4.2045 IR Inten -- 63.2393 257.0221 257.1308 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 2 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 4 1 -0.15 -0.14 0.54 -0.14 -0.14 0.47 0.17 0.14 -0.60 5 1 -0.15 0.54 -0.15 -0.08 0.27 -0.09 -0.20 0.70 -0.19 6 1 -0.15 -0.40 -0.39 0.22 0.55 0.54 0.03 0.07 0.09 7 5 0.04 0.00 0.00 0.00 -0.06 -0.08 0.00 -0.08 0.06 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 -- 3446.8345 3583.0727 3583.1090 Red. masses -- 1.0223 1.0916 1.0916 Frc consts -- 7.1562 8.2570 8.2575 IR Inten -- 1.4812 26.2631 26.2740 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.14 0.54 -0.18 -0.15 0.52 0.18 0.12 -0.53 2 1 -0.16 -0.39 -0.39 0.25 0.53 0.52 0.07 0.13 0.16 3 1 -0.16 0.54 -0.15 -0.07 0.18 -0.08 -0.25 0.72 -0.19 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.01 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 0.03 0.00 0.00 0.00 -0.04 -0.07 0.00 -0.07 0.04 ------------------- - 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 -- 24.81581 104.50733 104.50775 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.49027 0.82878 0.82878 Rotational constants (GHZ): 72.72547 17.26904 17.26897 Zero-point vibrational energy 185154.3 (Joules/Mol) 44.25294 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 371.19 909.35 961.24 963.40 1567.67 (Kelvin) 1568.90 1718.49 1733.26 1733.55 1949.71 2485.36 2486.18 3545.57 3636.94 3637.27 4959.22 5155.24 5155.29 Zero-point correction= 0.070522 (Hartree/Particle) Thermal correction to Energy= 0.074339 Thermal correction to Enthalpy= 0.075283 Thermal correction to Gibbs Free Energy= 0.047007 Sum of electronic and zero-point Energies= -83.123704 Sum of electronic and thermal Energies= -83.119887 Sum of electronic and thermal Enthalpies= -83.118943 Sum of electronic and thermal Free Energies= -83.147219 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.648 11.839 59.513 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.233 Vibrational 44.871 5.878 3.048 Vibration 1 0.667 1.749 1.675 Q Log10(Q) Ln(Q) Total Bot 0.239076D-21 -21.621464 -49.785260 Total V=0 0.654833D+11 10.816131 24.905061 Vib (Bot) 0.596258D-32 -32.224565 -74.199804 Vib (Bot) 1 0.753596D+00 -0.122862 -0.282899 Vib (V=0) 0.163316D+01 0.213029 0.490518 Vib (V=0) 1 0.140438D+01 0.147485 0.339597 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.589330D+04 3.770358 8.681571 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000044233 -0.000030562 -0.000095984 2 1 0.000048415 -0.000064739 0.000059520 3 1 0.000040728 0.000097131 0.000030815 4 1 -0.000034829 0.000032733 0.000108240 5 1 -0.000026549 -0.000104279 -0.000030488 6 1 -0.000043451 0.000083601 -0.000080133 7 5 -0.000022811 -0.000002112 -0.000001745 8 7 -0.000005736 -0.000011774 0.000009775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108240 RMS 0.000056578 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 --- 0.00254 0.01891 0.01900 0.04525 0.05850 Eigenvalues --- 0.05852 0.08985 0.08990 0.12813 0.15316 Eigenvalues --- 0.15321 0.19729 0.30247 0.50647 0.50656 Eigenvalues --- 0.57053 0.95294 0.95313 Angle between quadratic step and forces= 42.45 degrees. Linear search not attempted -- first point. TrRot= -0.000007 -0.000003 0.000003 0.000001 0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.04299 0.00004 0.00000 0.00053 0.00053 -2.04246 Y1 0.46384 -0.00003 0.00000 0.00006 0.00006 0.46389 Z1 1.75914 -0.00010 0.00000 -0.00023 -0.00022 1.75891 X2 -2.04299 0.00005 0.00000 0.00066 0.00065 -2.04234 Y2 1.29150 -0.00006 0.00000 -0.00029 -0.00030 1.29120 Z2 -1.28125 0.00006 0.00000 -0.00003 -0.00003 -1.28128 X3 -2.04290 0.00004 0.00000 0.00053 0.00053 -2.04238 Y3 -1.75544 0.00010 0.00000 0.00013 0.00012 -1.75532 Z3 -0.47785 0.00003 0.00000 0.00027 0.00028 -0.47757 X4 2.36505 -0.00003 0.00000 -0.00051 -0.00052 2.36453 Y4 -0.56462 0.00003 0.00000 0.00037 0.00037 -0.56425 Z4 -2.13990 0.00011 0.00000 0.00045 0.00045 -2.13944 X5 2.36488 -0.00003 0.00000 -0.00035 -0.00036 2.36452 Y5 2.13559 -0.00010 0.00000 -0.00054 -0.00054 2.13505 Z5 0.58089 -0.00003 0.00000 -0.00003 -0.00003 0.58086 X6 2.36521 -0.00004 0.00000 -0.00063 -0.00063 2.36458 Y6 -1.57085 0.00008 0.00000 0.00030 0.00030 -1.57054 Z6 1.55893 -0.00008 0.00000 -0.00047 -0.00047 1.55846 X7 1.77838 -0.00002 0.00000 -0.00060 -0.00061 1.77777 Y7 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 Z7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 X8 -1.40831 -0.00001 0.00000 0.00042 0.00041 -1.40790 Y8 -0.00002 -0.00001 0.00000 -0.00003 -0.00004 -0.00005 Z8 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000652 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-1.913035D-07 Optimization completed. -- Stationary point found. 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||-0.00004423,0.00003056,0.00009598,-0.00004842,0.00006474,-0.00005952 ,-0.00004073,-0.00009713,-0.00003082,0.00003483,-0.00003273,-0.0001082 4,0.00002655,0.00010428,0.00003049,0.00004345,-0.00008360,0.00008013,0 .00002281,0.00000211,0.00000174,0.00000574,0.00001177,-0.00000977|||@ IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 09:30:51 2012.