Entering Link 1 = C:\G09W\l1.exe PID= 3996. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 15-Mar-2010 ****************************************** %chk=D:\Mod2\Proj\b3lyp631g\freq.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; ------------------ ABb3lyp/6-31g freq ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.74401 -0.00002 0.00007 H 1.08846 -0.91512 0.31617 H 1.08848 0.73126 0.63458 H 1.08842 0.18386 -0.95048 B -0.94168 0.00002 -0.00011 H -1.25465 1.1068 -0.38189 H -1.25456 -0.88417 -0.76744 H -1.25586 -0.22263 1.14913 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 7 0 0.744012 -0.000016 0.000069 2 1 0 1.088458 -0.915121 0.316172 3 1 0 1.088481 0.731258 0.634576 4 1 0 1.088422 0.183856 -0.950483 5 5 0 -0.941675 0.000023 -0.000109 6 1 0 -1.254648 1.106803 -0.381888 7 1 0 -1.254563 -0.884173 -0.767439 8 1 0 -1.255860 -0.222626 1.149127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.027610 0.000000 3 H 1.027628 1.676885 0.000000 4 H 1.027607 1.676951 1.676920 0.000000 5 B 1.685687 2.249214 2.249236 2.249066 0.000000 6 H 2.316372 3.172635 2.581567 2.581687 1.211887 7 H 2.316269 2.581650 3.172557 2.581428 1.211815 8 H 2.317192 2.582478 2.582749 3.173208 1.212035 6 7 8 6 H 0.000000 7 H 2.027963 0.000000 8 H 2.027656 2.027528 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 7 0 0.744012 -0.000016 0.000069 2 1 0 1.088458 -0.915121 0.316172 3 1 0 1.088481 0.731258 0.634576 4 1 0 1.088422 0.183856 -0.950483 5 5 0 -0.941675 0.000023 -0.000109 6 1 0 -1.254648 1.106803 -0.381888 7 1 0 -1.254563 -0.884173 -0.767439 8 1 0 -1.255860 -0.222626 1.149127 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4260074 17.2248721 17.2243033 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 40.1369345071 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 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=1049776. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1940683877 A.U. after 11 cycles Convg = 0.4106D-08 -V/T = 2.0068 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=909803. 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= 1.37D+01 1.99D+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= 7.74D-02 1.05D-01. 24 vectors produced by pass 2 Test12= 7.00D-16 3.70D-09 XBig12= 5.29D-05 2.97D-03. 24 vectors produced by pass 3 Test12= 7.00D-16 3.70D-09 XBig12= 2.77D-08 5.07D-05. 18 vectors produced by pass 4 Test12= 7.00D-16 3.70D-09 XBig12= 4.50D-12 8.42D-07. 4 vectors produced by pass 5 Test12= 7.00D-16 3.70D-09 XBig12= 1.56D-15 1.53D-08. Inverted reduced A of dimension 118 with in-core refinement. Isotropic polarizability for W= 0.000000 22.84 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 -- -14.40850 -6.67029 -0.94832 -0.55185 -0.55183 Alpha occ. eigenvalues -- -0.49979 -0.34473 -0.26602 -0.26593 Alpha virt. eigenvalues -- 0.02309 0.10057 0.10058 0.18249 0.22352 Alpha virt. eigenvalues -- 0.22360 0.24988 0.46507 0.46512 0.50042 Alpha virt. eigenvalues -- 0.69211 0.72035 0.72042 0.81055 0.85270 Alpha virt. eigenvalues -- 0.85272 0.91425 1.03862 1.07226 1.07246 Alpha virt. eigenvalues -- 1.49352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853883 0.309323 0.309318 0.309364 0.096641 -0.030341 2 H 0.309323 0.398074 -0.022932 -0.022927 -0.012383 0.003071 3 H 0.309318 -0.022932 0.398087 -0.022931 -0.012383 -0.001983 4 H 0.309364 -0.022927 -0.022931 0.398018 -0.012385 -0.001982 5 B 0.096641 -0.012383 -0.012383 -0.012385 3.642445 0.418209 6 H -0.030341 0.003071 -0.001983 -0.001982 0.418209 0.765535 7 H -0.030347 -0.001981 0.003072 -0.001986 0.418219 -0.024372 8 H -0.030260 -0.001983 -0.001982 0.003063 0.418224 -0.024415 7 8 1 N -0.030347 -0.030260 2 H -0.001981 -0.001983 3 H 0.003072 -0.001982 4 H -0.001986 0.003063 5 B 0.418219 0.418224 6 H -0.024372 -0.024415 7 H 0.765529 -0.024429 8 H -0.024429 0.765428 Mulliken atomic charges: 1 1 N -0.787581 2 H 0.351739 3 H 0.351735 4 H 0.351767 5 B 0.043414 6 H -0.103721 7 H -0.103706 8 H -0.103646 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.267659 5 B -0.267659 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.434090 2 H 0.201852 3 H 0.201835 4 H 0.201930 5 B 0.543176 6 H -0.238224 7 H -0.238231 8 H -0.238248 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.171526 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 B -0.171526 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 119.3658 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7098 Y= -0.0001 Z= 0.0006 Tot= 5.7098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3141 YY= -15.6526 ZZ= -15.6526 XY= 0.0001 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4410 YY= 0.2205 ZZ= 0.2205 XY= 0.0001 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.4705 YYY= -0.9221 ZZZ= -1.4246 XYY= 8.3145 XXY= 0.0000 XXZ= -0.0004 XZZ= 8.3156 YZZ= 0.9212 YYZ= 1.4276 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.9846 YYYY= -34.5356 ZZZZ= -34.5306 XXXY= 0.0001 XXXZ= 0.0036 YYYX= -0.3700 YYYZ= 0.0003 ZZZX= -0.5747 ZZZY= 0.0000 XXYY= -23.9322 XXZZ= -23.9324 YYZZ= -11.5111 XXYZ= 0.0003 YYXZ= 0.5749 ZZXY= 0.3706 N-N= 4.013693450706D+01 E-N=-2.725891671691D+02 KE= 8.263074681694D+01 Exact polarizability: 21.062 0.001 23.725 -0.007 0.000 23.721 Approx polarizability: 23.082 0.002 29.683 -0.009 0.000 29.676 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 --- 0.0004 0.0011 0.0011 74.4984 75.7817 134.0974 Low frequencies --- 361.7695 631.3940 701.2756 Diagonal vibrational polarizability: 5.9718276 2.7897144 2.7920127 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 -- 337.8460 631.3936 700.9351 Red. masses -- 1.0078 5.6524 1.0407 Frc consts -- 0.0678 1.3277 0.3012 IR Inten -- 0.0000 18.1454 1.8526 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.40 0.00 0.00 0.00 -0.03 -0.02 2 1 0.00 0.15 0.42 0.33 -0.02 0.00 0.38 0.15 0.09 3 1 0.00 0.29 -0.34 0.33 0.01 0.01 -0.54 0.14 0.07 4 1 0.00 -0.44 -0.08 0.32 0.00 -0.02 0.16 0.16 0.08 5 5 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 -0.04 -0.02 6 1 0.00 0.12 0.35 -0.29 0.04 -0.01 0.35 0.11 0.09 7 1 0.00 0.24 -0.28 -0.29 -0.03 -0.03 -0.50 0.11 0.05 8 1 0.00 -0.36 -0.07 -0.30 -0.01 0.04 0.15 0.15 0.06 4 5 6 A A A Frequencies -- 701.7194 1100.5533 1100.9332 Red. masses -- 1.0407 1.3219 1.3216 Frc consts -- 0.3019 0.9433 0.9438 IR Inten -- 1.8374 51.5649 51.5341 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.02 -0.03 0.00 0.06 0.09 0.00 0.09 -0.06 2 1 -0.41 -0.07 0.15 -0.14 -0.06 -0.10 -0.51 -0.07 0.06 3 1 -0.12 -0.09 0.16 0.51 -0.04 -0.08 0.13 -0.09 0.07 4 1 0.53 -0.08 0.14 -0.37 -0.07 -0.08 0.37 -0.09 0.04 5 5 0.00 0.02 -0.04 0.00 -0.07 -0.11 0.00 -0.11 0.07 6 1 -0.38 -0.04 0.14 0.15 0.05 0.13 0.55 0.01 -0.05 7 1 -0.11 -0.09 0.14 -0.56 0.00 0.05 -0.14 0.10 -0.10 8 1 0.49 -0.07 0.10 0.40 0.10 0.04 -0.41 0.10 0.00 7 8 9 A A A Frequencies -- 1194.5248 1204.4571 1205.0162 Red. masses -- 1.1336 1.0624 1.0630 Frc consts -- 0.9530 0.9081 0.9094 IR Inten -- 112.3258 2.8683 2.9934 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 2 1 0.05 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 0.01 3 1 0.05 -0.01 0.00 0.01 -0.01 0.01 0.02 0.01 0.00 4 1 0.05 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 5 5 0.11 0.00 0.00 0.00 -0.02 0.07 0.00 0.07 0.02 6 1 -0.54 -0.17 0.05 -0.16 -0.27 -0.57 0.24 -0.03 -0.43 7 1 -0.55 0.13 0.12 -0.13 0.49 -0.47 -0.24 -0.13 0.33 8 1 -0.55 0.02 -0.18 0.28 0.03 0.14 0.03 -0.74 -0.13 10 11 12 A A A Frequencies -- 1386.1133 1736.7320 1736.9402 Red. masses -- 1.1643 1.0652 1.0652 Frc consts -- 1.3180 1.8930 1.8934 IR Inten -- 167.1395 39.9017 39.8938 Atom AN X Y Z X Y Z X Y Z 1 7 0.11 0.00 0.00 0.00 -0.04 -0.05 0.00 0.05 -0.04 2 1 -0.54 -0.17 0.06 -0.08 0.20 0.69 0.24 0.19 0.19 3 1 -0.54 0.14 0.12 0.25 -0.19 0.03 -0.05 -0.47 0.58 4 1 -0.54 0.04 -0.18 -0.17 0.58 0.03 -0.19 -0.47 -0.19 5 5 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 8 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 2462.7914 2525.0466 2525.8768 Red. masses -- 1.0228 1.1165 1.1166 Frc consts -- 3.6551 4.1942 4.1973 IR Inten -- 64.1059 256.5776 256.5390 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 4 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.00 5 5 -0.04 0.00 0.00 0.00 -0.04 0.10 0.00 0.10 0.04 6 1 0.15 -0.53 0.18 -0.14 0.48 -0.15 0.17 -0.56 0.21 7 1 0.15 0.42 0.36 -0.08 -0.21 -0.16 -0.21 -0.55 -0.49 8 1 0.15 0.11 -0.55 0.22 0.14 -0.75 0.04 0.04 -0.13 16 17 18 A A A Frequencies -- 3360.0611 3489.2452 3489.5194 Red. masses -- 1.0225 1.0910 1.0911 Frc consts -- 6.8018 7.8262 7.8276 IR Inten -- 0.9060 23.7597 23.8070 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.00 0.00 0.00 0.07 0.04 0.00 -0.04 0.07 2 1 -0.16 0.52 -0.18 0.18 -0.50 0.19 -0.19 0.53 -0.16 3 1 -0.16 -0.42 -0.36 -0.26 -0.56 -0.49 -0.06 -0.16 -0.10 4 1 -0.16 -0.11 0.54 0.07 0.06 -0.21 0.25 0.13 -0.73 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 5 and mass 11.00931 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.91841 104.77530 104.77876 X 1.00000 0.00001 -0.00004 Y -0.00001 1.00000 0.00040 Z 0.00004 -0.00040 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.47590 0.82666 0.82664 Rotational constants (GHZ): 72.42601 17.22487 17.22430 Zero-point vibrational energy 184761.5 (Joules/Mol) 44.15905 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 486.08 908.43 1008.49 1009.62 1583.45 (Kelvin) 1584.00 1718.65 1732.94 1733.75 1994.31 2498.77 2499.07 3543.40 3632.97 3634.17 4834.37 5020.24 5020.63 Zero-point correction= 0.070372 (Hartree/Particle) Thermal correction to Energy= 0.074059 Thermal correction to Enthalpy= 0.075003 Thermal correction to Gibbs Free Energy= 0.046979 Sum of electronic and zero-point Energies= -83.123696 Sum of electronic and thermal Energies= -83.120010 Sum of electronic and thermal Enthalpies= -83.119066 Sum of electronic and thermal Free Energies= -83.147089 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.472 11.532 58.981 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.242 Vibrational 44.695 5.570 2.506 Vibration 1 0.718 1.600 1.222 Q Log10(Q) Ln(Q) Total Bot 0.246102D-21 -21.608885 -49.756297 Total V=0 0.575286D+11 10.759884 24.775549 Vib (Bot) 0.610940D-32 -32.214001 -74.175479 Vib (Bot) 1 0.550361D+00 -0.259352 -0.597181 Vib (V=0) 0.142813D+01 0.154768 0.356367 Vib (V=0) 1 0.124357D+01 0.094670 0.217987 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.592070D+04 3.772373 8.686209 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.006574931 0.000002363 0.000070041 2 1 -0.002456471 0.005529064 -0.001926503 3 1 -0.002465270 -0.004424632 -0.003845482 4 1 -0.002458610 -0.001115553 0.005742967 5 5 -0.000184675 0.000007483 0.000056698 6 1 0.000299589 -0.000150318 0.000030594 7 1 0.000297300 0.000111130 0.000057770 8 1 0.000393207 0.000040464 -0.000186084 ------------------------------------------------------------------- Cartesian Forces: Max 0.006574931 RMS 0.002619717 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. Eigenvalues --- 0.00435 0.02078 0.02083 0.04533 0.05899 Eigenvalues --- 0.05899 0.09037 0.09041 0.12831 0.15429 Eigenvalues --- 0.15439 0.20201 0.30291 0.50493 0.50538 Eigenvalues --- 0.54986 0.90715 0.90734 Angle between quadratic step and forces= 42.08 degrees. Linear search not attempted -- first point. TrRot= 0.001080 0.000004 0.000005 -0.000001 -0.000010 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.40598 0.00657 0.00000 0.00303 0.00411 1.41009 Y1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 Z1 0.00013 0.00007 0.00000 0.00010 0.00012 0.00025 X2 2.05689 -0.00246 0.00000 -0.01341 -0.01234 2.04455 Y2 -1.72933 0.00553 0.00000 0.01025 0.01025 -1.71907 Z2 0.59748 -0.00193 0.00000 -0.00351 -0.00348 0.59399 X3 2.05693 -0.00247 0.00000 -0.01343 -0.01236 2.04457 Y3 1.38188 -0.00442 0.00000 -0.00833 -0.00833 1.37354 Z3 1.19917 -0.00385 0.00000 -0.00692 -0.00690 1.19228 X4 2.05682 -0.00246 0.00000 -0.01269 -0.01159 2.04523 Y4 0.34744 -0.00112 0.00000 -0.00212 -0.00211 0.34532 Z4 -1.79615 0.00574 0.00000 0.01098 0.01101 -1.78514 X5 -1.77951 -0.00018 0.00000 0.00295 0.00403 -1.77547 Y5 0.00004 0.00001 0.00000 0.00003 0.00003 0.00008 Z5 -0.00021 0.00006 0.00000 -0.00011 -0.00012 -0.00033 X6 -2.37094 0.00030 0.00000 0.00754 0.00863 -2.36231 Y6 2.09155 -0.00015 0.00000 0.00005 0.00006 2.09161 Z6 -0.72166 0.00003 0.00000 -0.00043 -0.00045 -0.72211 X7 -2.37078 0.00030 0.00000 0.00764 0.00873 -2.36205 Y7 -1.67084 0.00011 0.00000 -0.00001 0.00000 -1.67085 Z7 -1.45025 0.00006 0.00000 -0.00051 -0.00053 -1.45078 X8 -2.37323 0.00039 0.00000 0.00972 0.01078 -2.36245 Y8 -0.42070 0.00004 0.00000 0.00010 0.00010 -0.42060 Z8 2.17154 -0.00019 0.00000 0.00037 0.00035 2.17188 Item Value Threshold Converged? Maximum Force 0.006575 0.000450 NO RMS Force 0.002620 0.000300 NO Maximum Displacement 0.012358 0.001800 NO RMS Displacement 0.006770 0.001200 NO Predicted change in Energy=-1.586245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-06|Freq|RB3LYP|6-31G|B1H6N1|AAA207|15-Mar-2010|0||# freq b3lyp/6-31g geom=connectivity||ABb3lyp/6-31g freq||0,1|N,0.74401 2,-0.000016,0.000069|H,1.088458,-0.915121,0.316172|H,1.088481,0.731258 ,0.634576|H,1.088422,0.183856,-0.950483|B,-0.941675,0.000023,-0.000109 |H,-1.254648,1.106803,-0.381888|H,-1.254563,-0.884173,-0.767439|H,-1.2 5586,-0.222626,1.149127||Version=IA32W-G09RevA.02|State=1-A|HF=-83.194 0684|RMSD=4.106e-009|RMSF=2.620e-003|ZeroPoint=0.0703719|Thermal=0.074 0586|Dipole=2.2464187,-0.0000442,0.0002406|DipoleDeriv=-0.8224391,0.00 00163,0.0000431,0.0000012,-0.239872,0.0000044,0.0000304,0.0000344,-0.2 39959,0.2132702,0.0767071,-0.026514,0.0535401,0.1721986,0.0187781,-0.0 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064240,0.00092517,0.00062811,-0.00037151,-0.00186321,-0.00015056,0.001 50212,0.04193300,0.02922415,-0.18660786,0.00148238,0.00165632,-0.00474 888,0.00334542,0.00202630,-0.01114014,-0.04770173,-0.03282276,0.201021 00||-0.00657493,-0.00000236,-0.00007004,0.00245647,-0.00552906,0.00192 650,0.00246527,0.00442463,0.00384548,0.00245861,0.00111555,-0.00574297 ,0.00018468,-0.00000748,-0.00005670,-0.00029959,0.00015032,-0.00003059 ,-0.00029730,-0.00011113,-0.00005777,-0.00039321,-0.00004046,0.0001860 8|||@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 15 16:29:56 2010.