Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5652. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Nov-2013 ****************************************** %chk=E:\3rdyearlab\wed nh3bh3 freq.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine -------------------------------------------------------------- 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=-5,75=-5,140=1/1,2,3; 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; --------------- wed nh3bh3 freq --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.24219 0.62754 -0.00004 H -2.24211 -0.79837 -0.82325 H -2.24213 -0.79834 0.82324 H 0.09626 -1.49375 0.00003 H 0.09618 0.26246 -1.01397 H 0.09616 0.2625 1.01395 N -1.87654 -0.32303 -0.00001 B -0.20799 -0.32295 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 -2.242193 0.627544 -0.000037 2 1 0 -2.242113 -0.798370 -0.823247 3 1 0 -2.242126 -0.798335 0.823235 4 1 0 0.096258 -1.493746 0.000027 5 1 0 0.096177 0.262458 -1.013969 6 1 0 0.096161 0.262501 1.013948 7 7 0 -1.876537 -0.323034 -0.000014 8 5 0 -0.207986 -0.322945 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646483 0.000000 3 H 1.646483 1.646482 0.000000 4 H 3.157249 2.574744 2.574744 0.000000 5 H 2.574747 2.574749 3.157255 2.027915 0.000000 6 H 2.574747 3.157255 2.574749 2.027915 2.027917 7 N 1.018481 1.018481 1.018482 2.294011 2.294015 8 B 2.245312 2.245315 2.245314 1.209686 1.209688 6 7 8 6 H 0.000000 7 N 2.294016 0.000000 8 B 1.209687 1.668551 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4910662 17.4949093 17.4949074 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4354385958 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589421. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246888904 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 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 1.06D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 7.76D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 2.98D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 5.04D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.07D-07. InvSVY: IOpt=1 It= 1 EMax= 4.00D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41333 -6.67459 -0.94736 -0.54779 -0.54779 Alpha occ. eigenvalues -- -0.50374 -0.34677 -0.26708 -0.26708 Alpha virt. eigenvalues -- 0.02817 0.10589 0.10589 0.18553 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65288 0.65288 0.66872 0.78882 0.80145 Alpha virt. eigenvalues -- 0.80145 0.88741 0.95673 0.95673 0.99953 Alpha virt. eigenvalues -- 1.18502 1.18502 1.44150 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66070 1.76083 1.76083 2.00534 2.08651 Alpha virt. eigenvalues -- 2.18126 2.18126 2.27048 2.27048 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44766 2.69187 2.69187 Alpha virt. eigenvalues -- 2.72493 2.90672 2.90672 3.04093 3.16375 Alpha virt. eigenvalues -- 3.21927 3.21927 3.40208 3.40208 3.63682 Alpha virt. eigenvalues -- 4.11343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419002 -0.021365 -0.021365 0.003400 -0.001437 -0.001437 2 H -0.021365 0.419003 -0.021365 -0.001437 -0.001437 0.003400 3 H -0.021365 -0.021365 0.419003 -0.001437 0.003400 -0.001437 4 H 0.003400 -0.001437 -0.001437 0.766674 -0.020045 -0.020045 5 H -0.001437 -0.001437 0.003400 -0.020045 0.766674 -0.020045 6 H -0.001437 0.003400 -0.001437 -0.020045 -0.020045 0.766673 7 N 0.338500 0.338500 0.338500 -0.027559 -0.027558 -0.027558 8 B -0.017511 -0.017511 -0.017511 0.417388 0.417388 0.417388 7 8 1 H 0.338500 -0.017511 2 H 0.338500 -0.017511 3 H 0.338500 -0.017511 4 H -0.027559 0.417388 5 H -0.027558 0.417388 6 H -0.027558 0.417388 7 N 6.476212 0.182680 8 B 0.182680 3.581784 Mulliken charges: 1 1 H 0.302211 2 H 0.302211 3 H 0.302211 4 H -0.116940 5 H -0.116940 6 H -0.116940 7 N -0.591718 8 B 0.035904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314916 8 B -0.314916 APT charges: 1 1 H 0.180539 2 H 0.180538 3 H 0.180538 4 H -0.235317 5 H -0.235320 6 H -0.235320 7 N -0.363515 8 B 0.527856 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178101 8 B -0.178101 Electronic spatial extent (au): = 199.4856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5626 Y= -0.0003 Z= 0.0000 Tot= 5.5626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3637 YY= -15.5736 ZZ= -15.5738 XY= 1.7970 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1400 YY= -4.0699 ZZ= -4.0701 XY= 1.7970 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.0547 YYY= 16.6798 ZZZ= 0.0003 XYY= 9.1490 XXY= 1.0860 XXZ= 0.0000 XZZ= 9.7297 YZZ= 3.4394 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -115.7925 YYYY= -46.0861 ZZZZ= -34.2844 XXXY= -4.8637 XXXZ= -0.0003 YYYX= -11.8457 YYYZ= 0.0000 ZZZX= -0.0005 ZZZY= 0.0000 XXYY= -25.7318 XXZZ= -25.3818 YYZZ= -12.0251 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= -0.5377 N-N= 4.043543859581D+01 E-N=-2.729590094299D+02 KE= 8.236778278515D+01 Exact polarizability: 22.949 0.000 24.103 0.000 0.000 24.103 Approx polarizability: 26.337 0.000 31.233 0.000 0.000 31.233 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 --- -12.0985 -0.0014 -0.0009 -0.0006 9.2098 10.2976 Low frequencies --- 262.8357 631.2185 638.0529 Diagonal vibrational polarizability: 5.0406038 2.5471878 2.5470732 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 -- 262.8357 631.2185 638.0529 Red. masses -- 1.0078 5.0085 1.0452 Frc consts -- 0.0410 1.1758 0.2507 IR Inten -- 0.0000 14.1538 3.5722 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.45 0.36 0.00 0.00 0.59 0.17 0.01 2 1 0.00 -0.39 0.22 0.36 0.00 0.00 -0.31 0.20 -0.01 3 1 0.00 0.39 0.22 0.36 0.00 0.00 -0.28 0.20 0.02 4 1 0.00 0.00 -0.36 -0.29 0.03 0.00 0.46 0.11 0.00 5 1 0.00 0.32 0.18 -0.29 -0.02 0.03 -0.22 0.14 0.02 6 1 0.00 -0.32 0.18 -0.29 -0.02 -0.03 -0.24 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 -- 638.1110 1068.7771 1068.7903 Red. masses -- 1.0452 1.3342 1.3342 Frc consts -- 0.2507 0.8979 0.8979 IR Inten -- 3.5688 40.4995 40.5039 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.21 -0.45 -0.07 0.00 0.02 0.00 -0.13 2 1 -0.50 -0.02 0.18 0.24 -0.11 0.02 0.38 0.03 -0.08 3 1 0.52 0.01 0.18 0.21 -0.11 -0.03 -0.39 -0.02 -0.08 4 1 -0.01 0.00 0.15 0.63 0.04 0.01 -0.02 0.00 0.17 5 1 0.40 0.02 0.12 -0.30 0.14 0.06 0.56 0.05 0.07 6 1 -0.39 -0.02 0.12 -0.33 0.13 -0.05 -0.53 -0.06 0.07 7 7 0.00 0.00 -0.05 0.00 0.11 0.00 0.00 0.00 0.11 8 5 0.00 0.00 -0.03 0.00 -0.14 0.00 0.00 0.00 -0.14 7 8 9 A A A Frequencies -- 1195.9121 1203.4390 1203.4424 Red. masses -- 1.1449 1.0609 1.0609 Frc consts -- 0.9647 0.9052 0.9052 IR Inten -- 109.1716 3.4927 3.4936 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 0.55 0.17 0.00 0.02 0.01 0.75 -0.28 -0.13 0.06 5 1 0.55 -0.09 0.15 -0.25 0.34 0.06 0.12 0.56 0.39 6 1 0.55 -0.09 -0.15 0.23 -0.42 0.12 0.16 0.50 -0.38 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 0.01 -0.07 0.00 -0.07 -0.01 10 11 12 A A A Frequencies -- 1328.9194 1676.1117 1676.1135 Red. masses -- 1.1791 1.0556 1.0556 Frc consts -- 1.2269 1.7472 1.7472 IR Inten -- 113.5038 27.5446 27.5462 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.21 0.00 -0.27 -0.14 -0.27 -0.10 -0.05 0.70 2 1 0.53 -0.11 -0.18 0.04 0.63 -0.39 0.28 -0.17 -0.07 3 1 0.53 -0.11 0.18 0.22 0.35 0.34 -0.18 0.55 0.21 4 1 0.00 0.00 0.00 0.01 0.00 -0.01 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 0.00 0.01 -0.01 -0.01 0.00 0.00 7 7 -0.11 0.00 0.00 0.00 -0.06 0.02 0.00 -0.02 -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 -- 2472.3959 2532.7211 2532.7527 Red. masses -- 1.0218 1.1177 1.1177 Frc consts -- 3.6799 4.2241 4.2242 IR Inten -- 67.0481 231.1449 231.1347 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 -0.01 0.00 4 1 -0.15 0.56 0.00 0.01 -0.04 -0.01 -0.21 0.78 0.00 5 1 -0.15 -0.28 0.48 -0.19 -0.35 0.60 0.10 0.17 -0.31 6 1 -0.15 -0.28 -0.48 0.18 0.34 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 -- 3464.0750 3581.0295 3581.0404 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2513 8.2514 IR Inten -- 2.5139 27.8823 27.8827 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.55 0.00 -0.25 0.68 0.01 -0.13 0.34 -0.01 2 1 -0.18 -0.27 -0.47 0.02 0.01 0.05 0.28 0.38 0.66 3 1 -0.18 -0.27 0.47 0.24 0.31 -0.55 -0.16 -0.22 0.36 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 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 0.00 0.00 0.00 0.01 7 7 0.04 0.00 0.00 0.00 -0.07 0.04 0.00 -0.04 -0.07 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 -- 24.55729 103.15808 103.15809 X 1.00000 0.00001 -0.00005 Y 0.00005 -0.31233 0.94997 Z 0.00001 0.94997 0.31233 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52701 0.83962 0.83962 Rotational constants (GHZ): 73.49107 17.49491 17.49491 Zero-point vibrational energy 183960.2 (Joules/Mol) 43.96753 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.16 908.18 918.01 918.10 1537.73 (Kelvin) 1537.75 1720.65 1731.48 1731.48 1912.02 2411.55 2411.55 3557.22 3644.02 3644.06 4984.03 5152.30 5152.31 Zero-point correction= 0.070067 (Hartree/Particle) Thermal correction to Energy= 0.073913 Thermal correction to Enthalpy= 0.074857 Thermal correction to Gibbs Free Energy= 0.046564 Sum of electronic and zero-point Energies= -83.154622 Sum of electronic and thermal Energies= -83.150776 Sum of electronic and thermal Enthalpies= -83.149831 Sum of electronic and thermal Free Energies= -83.178125 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.381 12.021 59.549 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.604 6.059 3.120 Vibration 1 0.670 1.741 1.643 Q Log10(Q) Ln(Q) Total Bot 0.382181D-21 -21.417731 -49.316147 Total V=0 0.646633D+11 10.810658 24.892460 Vib (Bot) 0.970703D-32 -32.012914 -73.712458 Vib (Bot) 1 0.737950D+00 -0.131973 -0.303879 Vib (V=0) 0.164238D+01 0.215475 0.496149 Vib (V=0) 1 0.139139D+01 0.143448 0.330301 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578682D+04 3.762440 8.663338 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000033909 0.000007900 -0.000000018 2 1 0.000033722 -0.000003740 -0.000006805 3 1 0.000034037 -0.000003257 0.000005929 4 1 0.000042233 -0.000014171 0.000000020 5 1 0.000042436 0.000006838 -0.000012034 6 1 0.000042455 0.000006980 0.000012315 7 7 0.000035692 -0.000000358 0.000000979 8 5 -0.000264485 -0.000000192 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264485 RMS 0.000058031 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 --- 0.00263 0.01753 0.01753 0.04243 0.05831 Eigenvalues --- 0.05831 0.08903 0.08903 0.12348 0.14021 Eigenvalues --- 0.14021 0.19792 0.30411 0.50893 0.50895 Eigenvalues --- 0.61208 0.94770 0.94770 Angle between quadratic step and forces= 36.66 degrees. Linear search not attempted -- first point. TrRot= -0.000148 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 -4.23713 0.00003 0.00000 0.00073 0.00058 -4.23655 Y1 1.18589 0.00001 0.00000 0.00015 0.00015 1.18604 Z1 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 X2 -4.23698 0.00003 0.00000 0.00073 0.00058 -4.23640 Y2 -1.50870 0.00000 0.00000 -0.00008 -0.00008 -1.50878 Z2 -1.55571 -0.00001 0.00000 -0.00013 -0.00013 -1.55584 X3 -4.23700 0.00003 0.00000 0.00073 0.00058 -4.23643 Y3 -1.50863 0.00000 0.00000 -0.00007 -0.00008 -1.50871 Z3 1.55569 0.00001 0.00000 0.00013 0.00013 1.55582 X4 0.18190 0.00004 0.00000 0.00002 -0.00013 0.18177 Y4 -2.82277 -0.00001 0.00000 0.00019 0.00019 -2.82259 Z4 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 X5 0.18175 0.00004 0.00000 0.00002 -0.00013 0.18162 Y5 0.49597 0.00001 0.00000 -0.00009 -0.00009 0.49588 Z5 -1.91612 -0.00001 0.00000 0.00016 0.00016 -1.91596 X6 0.18172 0.00004 0.00000 0.00002 -0.00013 0.18159 Y6 0.49605 0.00001 0.00000 -0.00009 -0.00009 0.49596 Z6 1.91608 0.00001 0.00000 -0.00016 -0.00016 1.91592 X7 -3.54614 0.00004 0.00000 0.00028 0.00013 -3.54601 Y7 -0.61045 0.00000 0.00000 0.00000 0.00000 -0.61045 Z7 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 X8 -0.39304 -0.00026 0.00000 -0.00133 -0.00147 -0.39451 Y8 -0.61028 0.00000 0.00000 0.00000 0.00000 -0.61028 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001474 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-2.161800D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RB3LYP|6-31G(d,p)|B1H6N1|SJP211|13 -Nov-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultr afine||wed nh3bh3 freq||0,1|H,-2.242193,0.627544,-0.000037|H,-2.242113 ,-0.79837,-0.823247|H,-2.242126,-0.798335,0.823235|H,0.096258,-1.49374 6,0.000027|H,0.096177,0.262458,-1.013969|H,0.096161,0.262501,1.013948| N,-1.876537,-0.323034,-0.000014|B,-0.207986,-0.322945,0.||Version=EM64 W-G09RevD.01|HF=-83.2246889|RMSD=4.134e-009|RMSF=5.803e-005|ZeroPoint= 0.0700667|Thermal=0.0739132|Dipole=-2.1884833,-0.0001168,-0.0000166|Di poleDeriv=0.1659992,0.0606045,-0.0000016,0.0372276,0.1718272,0.000001, -0.0000011,0.0000013,0.2037909,0.1660068,-0.0303056,-0.0524787,-0.0186 175,0.1957939,-0.0138455,-0.0322399,-0.0138441,0.1798144,0.1660052,-0. 0303038,0.0524803,-0.0186165,0.195795,0.0138449,0.0322408,0.0138432,0. 1798143,-0.1964648,-0.014012,-0.0000004,0.0879467,-0.4049489,0.0000071 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0.00000055,0.39577350||-0.00003391,-0.00000790,0.00000002,-0.00003372, 0.00000374,0.00000680,-0.00003404,0.00000326,-0.00000593,-0.00004223,0 .00001417,-0.00000002,-0.00004244,-0.00000684,0.00001203,-0.00004246,- 0.00000698,-0.00001231,-0.00003569,0.00000036,-0.00000098,0.00026448,0 .00000019,0.00000039|||@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 13 13:50:52 2013.