Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1856. 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-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\NH3BH3\AndrewKikomeko_NH3 BH3_freq.chk Default route: MaxDisk=10GB ----------------------------------------- # 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=-5,140=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=1/1,2,10; 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 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.06186 0.07725 1.04205 H -1.06211 0.86382 -0.58784 H -1.06216 -0.94102 -0.45408 H 1.22897 -0.0773 -1.04187 H 1.22852 0.94113 0.45415 H 1.22854 -0.86381 0.58804 N -0.66676 -0.00001 -0.00003 B 0.83349 -0.00001 -0.00005 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 -1.061861 0.077248 1.042048 2 1 0 -1.062108 0.863819 -0.587840 3 1 0 -1.062162 -0.941016 -0.454080 4 1 0 1.228973 -0.077301 -1.041871 5 1 0 1.228515 0.941131 0.454148 6 1 0 1.228538 -0.863809 0.588043 7 7 0 -0.666762 -0.000007 -0.000029 8 5 0 0.833488 -0.000005 -0.000050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809759 0.000000 3 H 1.809768 1.809785 0.000000 4 H 3.100730 2.518115 2.518095 0.000000 5 H 2.517487 2.517672 3.100735 1.809773 0.000000 6 H 2.517466 3.100719 2.517794 1.809755 1.809900 7 N 1.117137 1.117146 1.117140 2.164537 2.164276 8 B 2.164321 2.164480 2.164517 1.117038 1.117175 6 7 8 6 H 0.000000 7 N 2.164288 0.000000 8 B 1.117173 1.500250 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 -1.061861 0.074264 1.042265 2 1 0 -1.062108 0.865498 -0.585364 3 1 0 -1.062162 -0.939712 -0.456772 4 1 0 1.228973 -0.074318 -1.042088 5 1 0 1.228515 0.939827 0.456840 6 1 0 1.228538 -0.865489 0.585568 7 7 0 -0.666762 -0.000007 -0.000029 8 5 0 0.833488 -0.000005 -0.000050 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5500909 20.0984293 20.0981216 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7274182841 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 on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 5.69D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587035. 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) = -83.1836749458 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0093 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=2557731. 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= 1.41D+01 1.49D+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= 2.05D-01 1.25D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 7.69D-04 9.17D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 1.04D-06 2.53D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 4.60D-10 5.87D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 8.83D-14 9.92D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 125 with 27 vectors. Isotropic polarizability for W= 0.000000 23.81 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. ********************************************************************** 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 -- -14.43760 -6.62437 -0.92390 -0.52662 -0.52661 Alpha occ. eigenvalues -- -0.51884 -0.36533 -0.25520 -0.25520 Alpha virt. eigenvalues -- -0.00031 0.06732 0.06732 0.23255 0.24781 Alpha virt. eigenvalues -- 0.24785 0.29802 0.45128 0.45129 0.49988 Alpha virt. eigenvalues -- 0.67092 0.69322 0.69326 0.73652 0.75664 Alpha virt. eigenvalues -- 0.75665 0.86743 0.97680 0.97680 1.13698 Alpha virt. eigenvalues -- 1.20114 1.20117 1.43830 1.58540 1.58548 Alpha virt. eigenvalues -- 1.78212 1.94176 1.94191 1.95622 2.01272 Alpha virt. eigenvalues -- 2.01277 2.12759 2.25395 2.25399 2.34313 Alpha virt. eigenvalues -- 2.45714 2.45729 2.57999 2.68565 2.73393 Alpha virt. eigenvalues -- 2.73397 2.87487 2.87496 2.94155 3.25565 Alpha virt. eigenvalues -- 3.25566 3.28269 3.48937 3.48948 3.63269 Alpha virt. eigenvalues -- 4.07179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.454176 -0.021390 -0.021390 0.005355 -0.003239 -0.003240 2 H -0.021390 0.454232 -0.021390 -0.003235 -0.003239 0.005361 3 H -0.021390 -0.021390 0.454233 -0.003236 0.005361 -0.003237 4 H 0.005355 -0.003235 -0.003236 0.747931 -0.017992 -0.017991 5 H -0.003239 -0.003239 0.005361 -0.017992 0.748122 -0.017985 6 H -0.003240 0.005361 -0.003237 -0.017991 -0.017985 0.748114 7 N 0.321700 0.321661 0.321659 -0.028894 -0.028929 -0.028925 8 B -0.033114 -0.033113 -0.033109 0.422671 0.422612 0.422612 7 8 1 H 0.321700 -0.033114 2 H 0.321661 -0.033113 3 H 0.321659 -0.033109 4 H -0.028894 0.422671 5 H -0.028929 0.422612 6 H -0.028925 0.422612 7 N 6.402957 0.250717 8 B 0.250717 3.638116 Mulliken charges: 1 1 H 0.301142 2 H 0.301112 3 H 0.301110 4 H -0.104609 5 H -0.104711 6 H -0.104709 7 N -0.531945 8 B -0.057391 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.371419 8 B -0.371419 APT charges: 1 1 H 0.144252 2 H 0.144168 3 H 0.144175 4 H -0.201232 5 H -0.201324 6 H -0.201347 7 N -0.098369 8 B 0.269676 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.334226 8 B -0.334226 Electronic spatial extent (au): = 109.4364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6586 Y= 0.0000 Z= -0.0002 Tot= 5.6586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1928 YY= -14.9505 ZZ= -14.9501 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8283 YY= 0.4139 ZZ= 0.4144 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.6014 YYY= -0.4121 ZZZ= 1.9011 XYY= -7.5298 XXY= -0.0002 XXZ= -0.0010 XZZ= -7.5291 YZZ= 0.4121 YYZ= -1.9020 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.5973 YYYY= -31.3568 ZZZZ= -31.3519 XXXY= 0.0003 XXXZ= 0.0004 YYYX= 0.2558 YYYZ= 0.0000 ZZZX= -1.1834 ZZZY= 0.0002 XXYY= -20.6864 XXZZ= -20.6863 YYZZ= -10.4517 XXYZ= 0.0001 YYXZ= 1.1816 ZZXY= -0.2561 N-N= 4.172741828405D+01 E-N=-2.756667764447D+02 KE= 8.241615036486D+01 Exact polarizability: 23.879 0.000 23.771 0.001 0.000 23.767 Approx polarizability: 28.125 0.000 31.485 0.002 0.000 31.479 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 --- -798.6445 -403.4076 -402.0558 0.0009 0.0014 0.0014 Low frequencies --- 640.9524 641.7072 912.1475 Diagonal vibrational polarizability: 2.3866811 1.1914146 1.1912756 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 -- 395.1525 552.5772 553.8368 Red. masses -- 1.0078 1.1316 1.1318 Frc consts -- 0.0927 0.2036 0.2045 IR Inten -- 0.0000 0.1013 0.1021 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.41 -0.03 0.28 -0.01 0.10 -0.03 -0.11 0.00 2 1 0.00 -0.23 -0.34 -0.16 0.00 0.11 -0.22 -0.10 -0.01 3 1 0.00 -0.18 0.37 -0.11 -0.01 0.11 0.25 -0.10 0.00 4 1 0.00 0.41 -0.03 0.66 -0.02 0.15 -0.07 -0.32 0.01 5 1 0.00 -0.18 0.37 -0.27 -0.07 0.29 0.60 -0.18 0.06 6 1 0.00 -0.23 -0.34 -0.39 0.07 0.26 -0.53 -0.21 -0.09 7 7 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.11 0.00 4 5 6 A A A Frequencies -- 996.6160 1042.0125 1055.9988 Red. masses -- 1.7196 1.8456 1.0633 Frc consts -- 1.0063 1.1807 0.6986 IR Inten -- 23.3905 33.4321 0.3726 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 0.00 0.02 0.13 0.00 0.02 0.06 -0.05 0.02 2 1 0.22 0.01 -0.01 0.13 0.02 -0.01 -0.11 -0.02 0.02 3 1 0.22 -0.01 -0.01 0.13 -0.02 -0.01 0.03 -0.04 0.05 4 1 -0.50 -0.01 -0.12 0.47 0.04 0.27 0.20 0.55 0.07 5 1 -0.50 0.11 0.05 0.47 -0.23 -0.15 0.11 0.24 -0.62 6 1 -0.50 -0.10 0.07 0.45 0.21 -0.15 -0.34 -0.22 0.01 7 7 0.19 0.00 0.00 0.09 0.00 0.00 0.00 0.01 -0.01 8 5 -0.16 0.00 0.00 -0.27 0.00 0.00 0.01 -0.05 0.05 7 8 9 A A A Frequencies -- 1056.6993 1259.7132 1260.8152 Red. masses -- 1.0625 1.2867 1.2871 Frc consts -- 0.6990 1.2030 1.2055 IR Inten -- 0.3253 25.6629 25.7192 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.04 -0.02 0.66 0.09 0.14 -0.25 0.21 -0.07 2 1 -0.02 -0.04 -0.05 -0.11 0.10 0.20 0.70 0.15 -0.06 3 1 0.10 -0.01 -0.03 -0.55 0.05 0.18 -0.44 0.16 -0.11 4 1 -0.26 0.44 -0.17 -0.25 0.03 -0.01 0.10 0.09 0.00 5 1 0.31 -0.26 0.15 0.21 -0.03 0.05 0.17 0.03 -0.07 6 1 -0.05 0.37 0.60 0.04 0.05 0.07 -0.26 0.00 0.01 7 7 0.00 0.01 0.01 0.00 -0.05 -0.11 0.00 -0.11 0.05 8 5 0.00 -0.05 -0.05 0.00 0.04 0.08 0.00 0.08 -0.04 10 11 12 A A A Frequencies -- 1547.7519 1714.9709 1715.3495 Red. masses -- 1.2329 1.0533 1.0533 Frc consts -- 1.7402 1.8252 1.8260 IR Inten -- 57.6019 21.6107 21.6032 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.02 0.20 -0.21 -0.52 -0.07 -0.20 0.53 -0.14 2 1 0.53 0.17 -0.11 0.28 0.24 0.09 -0.08 0.37 0.62 3 1 0.54 -0.18 -0.09 -0.07 -0.29 0.67 0.28 -0.21 0.10 4 1 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.02 -0.01 5 1 0.00 0.01 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.00 6 1 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.01 0.02 7 7 -0.13 0.00 0.00 0.00 0.04 -0.05 0.00 -0.05 -0.04 8 5 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 13 14 15 A A A Frequencies -- 2468.6972 2539.3803 2539.4418 Red. masses -- 1.0238 1.0897 1.0896 Frc consts -- 3.6761 4.1400 4.1399 IR Inten -- 7.0044 13.7995 13.7605 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.04 0.55 -0.28 0.05 0.76 0.00 -0.02 0.00 2 1 -0.17 0.46 -0.31 0.14 -0.32 0.20 -0.25 0.54 -0.38 3 1 -0.17 -0.50 -0.24 0.14 0.35 0.16 0.24 0.59 0.29 4 1 0.00 0.00 -0.01 0.02 0.00 -0.02 0.00 0.00 0.00 5 1 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 6 1 0.00 -0.01 0.01 -0.01 0.01 0.00 0.02 -0.01 0.01 7 7 0.03 0.00 0.00 0.00 -0.01 -0.08 0.00 -0.08 0.01 8 5 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 -- 3097.7464 3180.1398 3180.8671 Red. masses -- 1.0385 1.1118 1.1118 Frc consts -- 5.8714 6.6246 6.6279 IR Inten -- 87.3933 182.0232 181.9274 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 2 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 3 1 0.00 -0.01 0.00 0.01 0.02 0.01 0.01 0.01 0.00 4 1 -0.20 0.04 0.54 0.03 -0.02 -0.07 -0.29 0.05 0.76 5 1 -0.20 -0.49 -0.24 0.23 0.56 0.28 0.16 0.40 0.18 6 1 -0.20 0.45 -0.30 -0.26 0.57 -0.39 0.12 -0.27 0.17 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.06 0.00 0.00 0.00 -0.10 0.02 0.00 -0.02 -0.10 ------------------- - 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 -- 23.57595 89.79514 89.79651 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 0.00000 Z -0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.67382 0.96457 0.96456 Rotational constants (GHZ): 76.55009 20.09843 20.09812 Zero-point vibrational energy 180383.5 (Joules/Mol) 43.11269 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 568.54 795.03 796.85 1433.91 1499.22 (Kelvin) 1519.34 1520.35 1812.44 1814.03 2226.87 2467.46 2468.00 3551.90 3653.60 3653.69 4456.96 4575.51 4576.55 Zero-point correction= 0.068704 (Hartree/Particle) Thermal correction to Energy= 0.072389 Thermal correction to Enthalpy= 0.073333 Thermal correction to Gibbs Free Energy= 0.045502 Sum of electronic and zero-point Energies= -83.114970 Sum of electronic and thermal Energies= -83.111286 Sum of electronic and thermal Enthalpies= -83.110342 Sum of electronic and thermal Free Energies= -83.138173 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.425 11.536 58.575 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 19.880 Vibrational 43.647 5.574 2.462 Vibration 1 0.762 1.481 0.981 Vibration 2 0.908 1.134 0.539 Vibration 3 0.909 1.131 0.536 Q Log10(Q) Ln(Q) Total Bot 0.117677D-20 -20.929308 -48.191511 Total V=0 0.470410D+11 10.672477 24.574286 Vib (Bot) 0.350439D-31 -31.455388 -72.428708 Vib (Bot) 1 0.452652D+00 -0.344236 -0.792632 Vib (Bot) 2 0.283298D+00 -0.547756 -1.261256 Vib (Bot) 3 0.282311D+00 -0.549273 -1.264747 Vib (V=0) 0.140086D+01 0.146396 0.337090 Vib (V=0) 1 0.117446D+01 0.069838 0.160807 Vib (V=0) 2 0.107468D+01 0.031279 0.072024 Vib (V=0) 3 0.107419D+01 0.031083 0.071571 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.493557D+04 3.693337 8.504223 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.015261877 -0.004285233 -0.057900257 2 1 0.015278192 -0.047993290 0.032655592 3 1 0.015275168 0.052279480 0.025222162 4 1 0.011236877 -0.003876107 -0.052216928 5 1 0.011215402 0.047082247 0.022722582 6 1 0.011203072 -0.043213934 0.029423385 7 7 -0.096508404 0.000003412 0.000003532 8 5 0.017037815 0.000003425 0.000089932 ------------------------------------------------------------------- Cartesian Forces: Max 0.096508404 RMS 0.034760562 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 --- 0.00596 0.01996 0.02004 0.04693 0.04898 Eigenvalues --- 0.04902 0.09830 0.09838 0.12977 0.14202 Eigenvalues --- 0.14203 0.22224 0.40789 0.52163 0.52177 Eigenvalues --- 0.71555 0.75954 0.76000 Quadratic step=6.472D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.291D-01. Angle between NR and scaled steps= 19.82 degrees. Angle between quadratic step and forces= 18.71 degrees. Linear search not attempted -- first point. TrRot= -0.008734 -0.000001 0.000011 0.000001 -0.000002 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.00663 0.01526 0.00000 0.01892 0.01018 -1.99645 Y1 0.14598 -0.00429 0.00000 -0.00897 -0.00897 0.13701 Z1 1.96919 -0.05790 0.00000 -0.12120 -0.12119 1.84800 X2 -2.00709 0.01528 0.00000 0.01885 0.01012 -1.99698 Y2 1.63238 -0.04799 0.00000 -0.10046 -0.10046 1.53192 Z2 -1.11086 0.03266 0.00000 0.06836 0.06836 -1.04249 X3 -2.00720 0.01528 0.00000 0.01888 0.01015 -1.99704 Y3 -1.77826 0.05228 0.00000 0.10943 0.10943 -1.66883 Z3 -0.85809 0.02522 0.00000 0.05274 0.05274 -0.80534 X4 2.32242 0.01124 0.00000 0.01349 0.00476 2.32719 Y4 -0.14608 -0.00388 0.00000 -0.00773 -0.00773 -0.15381 Z4 -1.96885 -0.05222 0.00000 -0.10408 -0.10406 -2.07291 X5 2.32156 0.01122 0.00000 0.01354 0.00480 2.32636 Y5 1.77848 0.04708 0.00000 0.09392 0.09393 1.87241 Z5 0.85822 0.02272 0.00000 0.04531 0.04533 0.90354 X6 2.32160 0.01120 0.00000 0.01347 0.00474 2.32634 Y6 -1.63236 -0.04321 0.00000 -0.08620 -0.08620 -1.71856 Z6 1.11124 0.02942 0.00000 0.05871 0.05872 1.16996 X7 -1.26000 -0.09651 0.00000 -0.08821 -0.09695 -1.35695 Y7 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00004 Z7 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 X8 1.57506 0.01704 0.00000 0.06093 0.05219 1.62726 Y8 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 Z8 -0.00009 0.00009 0.00000 0.00007 0.00008 -0.00001 Item Value Threshold Converged? Maximum Force 0.096508 0.000450 NO RMS Force 0.034761 0.000300 NO Maximum Displacement 0.121190 0.001800 NO RMS Displacement 0.061044 0.001200 NO Predicted change in Energy=-3.451250D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G(d,p)|B1H6N1|AK7611|13 -Oct-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||NH3BH3 Frequen cy||0,1|H,-1.061861,0.077248,1.042048|H,-1.062108,0.863819,-0.58784|H, -1.062162,-0.941016,-0.45408|H,1.228973,-0.077301,-1.041871|H,1.228515 ,0.941131,0.454148|H,1.228538,-0.863809,0.588043|N,-0.666762,-0.000007 ,-0.000029|B,0.833488,-0.000005,-0.00005||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-83.1836749|RMSD=6.488e-009|RMSF=3.476e-002|ZeroPoint=0.0687 044|Thermal=0.0723887|Dipole=-2.2262789,0.0000068,-0.0000753|DipoleDer iv=0.1123761,0.0059268,0.0799754,0.0069145,0.1903262,-0.0045256,0.0929 938,-0.0044816,0.1300538,0.1122291,0.06635,-0.0451848,0.0772051,0.1489 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,0.00102983,-0.00031524,-0.01310370,-0.00086970,-0.00003085,0.09116927 ,-0.02037345,-0.29251709,-0.03970561,-0.10797105,-0.07029153,-0.051374 81,0.12823567,-0.10548633,-0.00010319,0.00000478,-0.05057488,-0.000036 08,0.00011360,0.52104782||-0.01526188,0.00428523,0.05790026,-0.0152781 9,0.04799329,-0.03265559,-0.01527517,-0.05227948,-0.02522216,-0.011236 88,0.00387611,0.05221693,-0.01121540,-0.04708225,-0.02272258,-0.011203 07,0.04321393,-0.02942339,0.09650840,-0.00000341,-0.00000353,-0.017037 81,-0.00000343,-0.00008993|||@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 17:19:50 2013.