Entering Link 1 = C:\G09W\l1.exe PID= 1580. 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 28-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\jq411\Desktop\COMPLAB\bh3nh3_freq_631g_dp.chk ----------------------------------------- # freq b3lyp/6-31g(d,p) 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=6,7=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=1/1,2,10; 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; ------------------- bh3nh3 freq 631g dp ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.24167 0.3615 -1.11382 H -1.24174 -1.14533 0.24381 H -1.24182 0.78382 0.86994 H 1.09675 -0.29348 0.90434 H 1.09683 -0.63641 -0.70631 H 1.09677 0.92992 -0.19795 B -0.9368 0. -0.00001 N 0.73127 0. 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 -1.241668 0.361500 -1.113821 2 1 0 -1.241737 -1.145334 0.243810 3 1 0 -1.241823 0.783819 0.869939 4 1 0 1.096745 -0.293481 0.904344 5 1 0 1.096833 -0.636405 -0.706313 6 1 0 1.096773 0.929924 -0.197949 7 5 0 -0.936799 -0.000003 -0.000006 8 7 0 0.731268 -0.000001 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028228 0.000000 3 H 2.028215 2.028218 0.000000 4 H 3.157557 2.574967 2.575007 0.000000 5 H 2.574969 2.575005 3.157676 1.646758 0.000000 6 H 2.574924 3.157606 2.575027 1.646745 1.646761 7 B 1.210047 1.210048 1.210050 2.244834 2.244891 8 N 2.294289 2.294336 2.294395 1.018595 1.018592 6 7 8 6 H 0.000000 7 B 2.244852 0.000000 8 N 1.018597 1.668067 0.000000 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 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 1.126165 -0.365201 1.229390 2 1 0 -0.279262 1.096348 1.277959 3 1 0 -0.842972 -0.850972 1.215950 4 1 0 -0.914457 0.299336 -1.086731 5 1 0 0.684326 0.693777 -1.075780 6 1 0 0.226642 -0.887302 -1.126136 7 5 0 0.000976 -0.030134 0.936314 8 7 0 -0.000761 0.023526 -0.730889 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4681095 17.4993419 17.4993351 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 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. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4350605215 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. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246894801 A.U. after 11 cycles Convg = 0.3979D-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 1.07D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.04D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 2.90D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 5.35D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.09D-07. Inverted reduced A of dimension 125 with in-core refinement. Isotropic polarizability for W= 0.000000 23.73 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.41343 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18567 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65292 0.65295 0.66862 0.78872 0.80134 Alpha virt. eigenvalues -- 0.80134 0.88738 0.95654 0.95654 0.99941 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44148 1.54900 1.54903 Alpha virt. eigenvalues -- 1.66068 1.76069 1.76069 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18093 2.18093 2.27029 2.27030 2.29435 Alpha virt. eigenvalues -- 2.44307 2.44312 2.44797 2.69150 2.69151 Alpha virt. eigenvalues -- 2.72446 2.90643 2.90644 3.04018 3.16341 Alpha virt. eigenvalues -- 3.21875 3.21876 3.40166 3.40168 3.63707 Alpha virt. eigenvalues -- 4.11336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766723 -0.020034 -0.020039 0.003400 -0.001439 -0.001439 2 H -0.020034 0.766709 -0.020040 -0.001439 -0.001439 0.003400 3 H -0.020039 -0.020040 0.766704 -0.001439 0.003399 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418970 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003399 -0.021357 0.418960 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418966 7 B 0.417341 0.417345 0.417344 -0.017536 -0.017532 -0.017535 8 N -0.027551 -0.027548 -0.027541 0.338485 0.338490 0.338487 7 8 1 H 0.417341 -0.027551 2 H 0.417345 -0.027548 3 H 0.417344 -0.027541 4 H -0.017536 0.338485 5 H -0.017532 0.338490 6 H -0.017535 0.338487 7 B 3.582101 0.182846 8 N 0.182846 6.475918 Mulliken atomic charges: 1 1 H -0.116963 2 H -0.116953 3 H -0.116949 4 H 0.302274 5 H 0.302275 6 H 0.302275 7 B 0.035627 8 N -0.591586 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315238 8 N 0.315238 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.235398 2 H -0.235420 3 H -0.235372 4 H 0.180595 5 H 0.180604 6 H 0.180590 7 B 0.527755 8 N -0.363354 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 -0.178435 8 N 0.178435 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0059 Y= 0.1790 Z= -5.5622 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5756 ZZ= -16.1078 XY= 0.0001 XZ= -0.0007 YZ= 0.0171 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1772 ZZ= -0.3550 XY= 0.0001 XZ= -0.0007 YZ= 0.0171 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0823 YYY= -0.4063 ZZZ= -18.3901 XYY= 1.0470 XXY= 1.4507 XXZ= -8.0651 XZZ= -0.0011 YZZ= 0.0690 YYZ= -8.1378 XYZ= 0.0325 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2943 YYYY= -34.4468 ZZZZ= -106.6477 XXXY= -0.0173 XXXZ= 0.4826 YYYX= 0.0521 YYYZ= 1.7498 ZZZX= -0.0392 ZZZY= 1.1642 XXYY= -11.4081 XXZZ= -23.5497 YYZZ= -23.4845 XXYZ= -0.1966 YYXZ= -0.5314 ZZXY= -0.0316 N-N= 4.043506052153D+01 E-N=-2.729566921795D+02 KE= 8.236640969317D+01 Exact polarizability: 24.112 -0.001 24.111 -0.002 0.037 22.956 Approx polarizability: 31.244 0.000 31.239 -0.006 0.157 26.347 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 --- 0.0012 0.0014 0.0017 14.1796 20.6722 44.8528 Low frequencies --- 267.4007 632.2481 638.7138 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 -- 267.3984 632.2479 638.7138 Red. masses -- 1.0078 4.9973 1.0452 Frc consts -- 0.0425 1.1770 0.2512 IR Inten -- 0.0000 14.0268 3.5450 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.35 -0.01 0.03 -0.02 0.28 0.09 0.12 -0.22 2 1 0.35 0.09 0.00 -0.01 0.02 0.30 0.12 0.09 -0.23 3 1 -0.25 0.26 0.01 -0.02 -0.04 0.28 0.08 0.06 0.46 4 1 -0.12 -0.43 -0.01 0.00 0.01 -0.36 0.13 0.16 -0.29 5 1 -0.31 0.32 0.01 0.00 0.00 -0.37 0.13 0.10 0.59 6 1 0.43 0.11 0.00 0.00 0.01 -0.34 0.16 0.14 -0.29 7 5 0.00 0.00 0.00 0.00 -0.01 0.48 -0.02 -0.02 0.00 8 7 0.00 0.00 0.00 0.00 0.01 -0.36 -0.03 -0.03 0.00 4 5 6 A A A Frequencies -- 639.9618 1069.1655 1069.7977 Red. masses -- 1.0452 1.3344 1.3344 Frc consts -- 0.2522 0.8988 0.8998 IR Inten -- 3.5238 40.4890 40.5313 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.09 -0.40 0.06 0.14 -0.30 -0.01 0.07 0.55 2 1 0.10 -0.08 0.39 0.14 0.06 -0.32 -0.09 0.03 -0.54 3 1 0.11 -0.11 0.00 0.03 0.01 0.63 -0.12 0.12 0.00 4 1 0.12 -0.13 -0.51 -0.06 -0.10 0.22 0.04 -0.07 -0.39 5 1 0.15 -0.15 0.00 -0.05 -0.03 -0.45 0.09 -0.09 0.00 6 1 0.14 -0.14 0.50 -0.10 -0.07 0.22 0.08 -0.05 0.38 7 5 -0.02 0.02 0.00 -0.10 -0.09 0.00 0.09 -0.10 0.00 8 7 -0.03 0.03 0.00 0.08 0.07 0.00 -0.07 0.08 0.00 7 8 9 A A A Frequencies -- 1196.3624 1203.7757 1203.9201 Red. masses -- 1.1450 1.0609 1.0611 Frc consts -- 0.9656 0.9057 0.9062 IR Inten -- 109.1243 3.4912 3.6463 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.02 0.54 0.24 0.52 -0.17 0.04 0.50 0.24 2 1 0.02 -0.19 0.54 -0.12 -0.17 0.27 0.72 0.14 0.08 3 1 0.12 0.12 0.56 -0.53 0.49 -0.08 0.08 -0.25 -0.26 4 1 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 -0.01 -0.02 5 1 0.00 0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 0.02 6 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.02 0.00 -0.01 7 5 0.00 0.00 -0.11 0.03 -0.07 0.00 -0.07 -0.03 0.00 8 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 10 11 12 A A A Frequencies -- 1329.2813 1676.2806 1676.4251 Red. masses -- 1.1792 1.0555 1.0556 Frc consts -- 1.2276 1.7474 1.7479 IR Inten -- 113.3379 27.5417 27.5696 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.01 2 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 3 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 4 1 -0.20 0.04 0.53 0.21 0.72 0.02 0.14 -0.03 -0.29 5 1 0.15 0.13 0.54 -0.35 0.19 -0.24 -0.40 0.51 0.16 6 1 0.05 -0.22 0.53 0.40 -0.04 0.25 -0.61 -0.23 0.14 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 8 7 0.00 0.00 -0.11 -0.02 -0.06 0.00 0.06 -0.02 0.00 13 14 15 A A A Frequencies -- 2470.3407 2530.2484 2530.4262 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2157 4.2163 IR Inten -- 67.2234 231.3422 231.4136 Atom AN X Y Z X Y Z X Y Z 1 1 0.54 -0.16 0.14 0.60 -0.19 0.16 -0.46 0.12 -0.12 2 1 -0.13 0.54 0.17 -0.04 0.09 0.03 -0.18 0.75 0.24 3 1 -0.40 -0.39 0.14 0.52 0.51 -0.18 0.23 0.20 -0.08 4 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 7 5 0.00 0.00 -0.04 -0.10 -0.04 0.00 0.04 -0.10 0.00 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 -- 3462.5297 3579.4369 3579.5371 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2546 8.2440 8.2446 IR Inten -- 2.5105 27.9261 27.9295 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.53 -0.16 0.17 0.53 -0.17 0.20 0.50 -0.14 0.19 5 1 -0.39 -0.39 0.17 0.52 0.52 -0.25 -0.17 -0.15 0.08 6 1 -0.13 0.53 0.20 -0.06 0.16 0.07 0.17 -0.71 -0.30 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 -0.07 -0.04 0.00 -0.04 0.07 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 -- 24.56496 103.13195 103.13199 X 0.00104 0.00001 1.00000 Y -0.03217 0.99948 0.00003 Z 0.99948 0.03217 -0.00104 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52591 0.83983 0.83983 Rotational constants (GHZ): 73.46811 17.49934 17.49934 Zero-point vibrational energy 183960.8 (Joules/Mol) 43.96769 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 384.73 909.66 918.97 920.76 1538.29 (Kelvin) 1539.20 1721.30 1731.96 1732.17 1912.54 2411.79 2412.00 3554.26 3640.46 3640.71 4981.80 5150.00 5150.15 Zero-point correction= 0.070067 (Hartree/Particle) Thermal correction to Energy= 0.073905 Thermal correction to Enthalpy= 0.074849 Thermal correction to Gibbs Free Energy= 0.046573 Sum of electronic and zero-point Energies= -83.154622 Sum of electronic and thermal Energies= -83.150784 Sum of electronic and thermal Enthalpies= -83.149840 Sum of electronic and thermal Free Energies= -83.178117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.376 12.003 59.513 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.599 6.042 3.084 Vibration 1 0.673 1.733 1.613 Q Log10(Q) Ln(Q) Total Bot 0.378476D-21 -21.421962 -49.325890 Total V=0 0.640535D+11 10.806543 24.882985 Vib (Bot) 0.961385D-32 -32.017103 -73.722104 Vib (Bot) 1 0.723702D+00 -0.140440 -0.323375 Vib (V=0) 0.162705D+01 0.211402 0.486771 Vib (V=0) 1 0.137963D+01 0.139762 0.321814 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578626D+04 3.762398 8.663241 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000029731 -0.000042111 0.000106779 2 1 0.000041970 0.000111904 -0.000021938 3 1 0.000047183 -0.000077675 -0.000085518 4 1 -0.000042410 0.000036144 -0.000093607 5 1 -0.000056731 0.000063275 0.000069926 6 1 -0.000052446 -0.000092212 0.000017118 7 5 -0.000018083 0.000001587 -0.000011558 8 7 0.000050786 -0.000000912 0.000018797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111904 RMS 0.000058921 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 --- 0.00273 0.01756 0.01763 0.04247 0.05834 Eigenvalues --- 0.05836 0.08907 0.08911 0.12358 0.14022 Eigenvalues --- 0.14029 0.19803 0.30425 0.50805 0.50811 Eigenvalues --- 0.61170 0.94700 0.94711 Angle between quadratic step and forces= 45.37 degrees. Linear search not attempted -- first point. TrRot= 0.000007 0.000001 0.000009 0.000000 -0.000007 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34641 0.00003 0.00000 0.00041 0.00043 -2.34598 Y1 0.68314 -0.00004 0.00000 -0.00016 -0.00015 0.68298 Z1 -2.10482 0.00011 0.00000 0.00044 0.00043 -2.10439 X2 -2.34654 0.00004 0.00000 0.00051 0.00051 -2.34603 Y2 -2.16437 0.00011 0.00000 0.00049 0.00049 -2.16387 Z2 0.46073 -0.00002 0.00000 -0.00022 -0.00023 0.46051 X3 -2.34671 0.00005 0.00000 0.00061 0.00061 -2.34610 Y3 1.48120 -0.00008 0.00000 -0.00038 -0.00038 1.48082 Z3 1.64395 -0.00009 0.00000 -0.00035 -0.00035 1.64359 X4 2.07255 -0.00004 0.00000 -0.00040 -0.00041 2.07214 Y4 -0.55460 0.00004 0.00000 0.00012 0.00012 -0.55447 Z4 1.70896 -0.00009 0.00000 -0.00011 -0.00009 1.70887 X5 2.07271 -0.00006 0.00000 -0.00072 -0.00070 2.07201 Y5 -1.20263 0.00006 0.00000 0.00006 0.00006 -1.20257 Z5 -1.33474 0.00007 0.00000 0.00016 0.00018 -1.33456 X6 2.07260 -0.00005 0.00000 -0.00060 -0.00059 2.07201 Y6 1.75730 -0.00009 0.00000 -0.00016 -0.00016 1.75714 Z6 -0.37407 0.00002 0.00000 -0.00001 0.00001 -0.37406 X7 -1.77029 -0.00002 0.00000 0.00042 0.00043 -1.76987 Y7 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 Z7 -0.00001 -0.00001 0.00000 -0.00005 -0.00006 -0.00007 X8 1.38190 0.00005 0.00000 -0.00028 -0.00028 1.38162 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00001 0.00002 0.00000 0.00008 0.00010 0.00011 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000700 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-1.743029D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-146|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JQ411|28-Nov-2012|0||# freq b3lyp/6-31g(d,p) geom=connectivity||bh3nh3 freq 631g dp||0,1|H,- 1.241668,0.3615,-1.113821|H,-1.241737,-1.145334,0.24381|H,-1.241823,0. 783819,0.869939|H,1.096745,-0.293481,0.904344|H,1.096833,-0.636405,-0. 706313|H,1.096773,0.929924,-0.197949|B,-0.936799,-0.000003,-0.000006|N ,0.731268,-0.000001,0.000003||Version=EM64W-G09RevC.01|State=1-A|HF=-8 3.2246895|RMSD=3.979e-009|RMSF=5.892e-005|ZeroPoint=0.070067|Thermal=0 .0739053|Dipole=2.1894754,0.0000218,0.0000678|DipoleDeriv=-0.1964383,- 0.0042833,0.0132226,0.0271927,-0.1332152,0.0882954,-0.0836985,0.088331 8,-0.3765419,-0.1964733,0.0135514,-0.0029417,-0.086115,-0.3921669,0.06 12608,0.0183098,0.0612545,-0.1176193,-0.1964362,-0.0092523,-0.0102607, 0.0589095,-0.2392277,-0.1494892,0.0653895,-0.1494811,-0.2704517,0.1660 515,0.018696,-0.057586,0.0114875,0.2007834,0.009356,-0.0354167,0.00936 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,0.71370550||-0.00002973,0.00004211,-0.00010678,-0.00004197,-0.0001119 0,0.00002194,-0.00004718,0.00007768,0.00008552,0.00004241,-0.00003614, 0.00009361,0.00005673,-0.00006327,-0.00006993,0.00005245,0.00009221,-0 .00001712,0.00001808,-0.00000159,0.00001156,-0.00005079,0.00000091,-0. 00001880|||@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) 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 Wed Nov 28 19:02:50 2012.