Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5104. 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 12-Nov-2013 ****************************************** %chk=E:\3rdyearlab\SP_NH3BH3_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 freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.24136 -1.16927 0.06065 H 1.24141 0.53207 -1.04293 H 1.24154 0.63717 0.98222 H -1.09695 0.94931 -0.0494 H -1.09702 -0.51743 -0.79737 H -1.09702 -0.43187 0.8468 B 0.93718 -0.00002 0. N -0.73131 0.00002 0.00001 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 1.241355 -1.169274 0.060647 2 1 0 1.241405 0.532073 -1.042935 3 1 0 1.241544 0.637169 0.982217 4 1 0 -1.096951 0.949312 -0.049399 5 1 0 -1.097022 -0.517434 -0.797374 6 1 0 -1.097018 -0.431865 0.846796 7 5 0 0.937175 -0.000018 0.000002 8 7 0 -0.731312 0.000015 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027924 0.000000 3 H 2.027937 2.027877 0.000000 4 H 3.157244 2.574706 2.574922 0.000000 5 H 2.574704 2.574880 3.157363 1.646454 0.000000 6 H 2.574838 3.157290 2.574887 1.646455 1.646395 7 B 1.209695 1.209708 1.209708 2.245292 2.245325 8 N 2.293977 2.293997 2.294094 1.018478 1.018484 6 7 8 6 H 0.000000 7 B 2.245327 0.000000 8 N 1.018487 1.668487 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 1.241355 1.169380 -0.058567 2 1 0 1.241404 -0.533928 1.041987 3 1 0 1.241544 -0.635421 -0.983349 4 1 0 -1.096951 -0.949398 0.047710 5 1 0 -1.097022 0.516015 0.798293 6 1 0 -1.097018 0.433371 -0.846027 7 5 0 0.937175 0.000018 -0.000002 8 7 0 -0.731312 -0.000015 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4929048 17.4954629 17.4952947 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 40.4357141635 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= 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=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) = -83.2246900166 A.U. after 11 cycles NFock= 11 Conv=0.63D-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=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= 1.38D+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 1.19D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 8.04D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.46D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 5.84D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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. ********************************************************************** 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 -- -14.41334 -6.67459 -0.94737 -0.54780 -0.54778 Alpha occ. eigenvalues -- -0.50376 -0.34678 -0.26708 -0.26706 Alpha virt. eigenvalues -- 0.02817 0.10588 0.10588 0.18556 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24962 0.45491 0.45492 0.47859 Alpha virt. eigenvalues -- 0.65287 0.65289 0.66872 0.78884 0.80144 Alpha virt. eigenvalues -- 0.80145 0.88739 0.95671 0.95673 0.99954 Alpha virt. eigenvalues -- 1.18502 1.18503 1.44150 1.54893 1.54895 Alpha virt. eigenvalues -- 1.66070 1.76083 1.76085 2.00536 2.08652 Alpha virt. eigenvalues -- 2.18128 2.18129 2.27041 2.27044 2.29431 Alpha virt. eigenvalues -- 2.44332 2.44336 2.44771 2.69184 2.69187 Alpha virt. eigenvalues -- 2.72504 2.90666 2.90671 3.04090 3.16370 Alpha virt. eigenvalues -- 3.21926 3.21927 3.40208 3.40210 3.63682 Alpha virt. eigenvalues -- 4.11342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766693 -0.020043 -0.020041 0.003400 -0.001437 -0.001436 2 H -0.020043 0.766695 -0.020049 -0.001438 -0.001437 0.003400 3 H -0.020041 -0.020049 0.766657 -0.001436 0.003399 -0.001438 4 H 0.003400 -0.001438 -0.001436 0.419008 -0.021366 -0.021366 5 H -0.001437 -0.001437 0.003399 -0.021366 0.419014 -0.021372 6 H -0.001436 0.003400 -0.001438 -0.021366 -0.021372 0.419025 7 B 0.417380 0.417382 0.417389 -0.017513 -0.017511 -0.017512 8 N -0.027561 -0.027557 -0.027549 0.338499 0.338500 0.338495 7 8 1 H 0.417380 -0.027561 2 H 0.417382 -0.027557 3 H 0.417389 -0.027549 4 H -0.017513 0.338499 5 H -0.017511 0.338500 6 H -0.017512 0.338495 7 B 3.581772 0.182696 8 N 0.182696 6.476182 Mulliken charges: 1 1 H -0.116955 2 H -0.116951 3 H -0.116932 4 H 0.302211 5 H 0.302210 6 H 0.302204 7 B 0.035918 8 N -0.591704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314920 8 N 0.314920 APT charges: 1 1 H -0.235335 2 H -0.235343 3 H -0.235316 4 H 0.180519 5 H 0.180520 6 H 0.180509 7 B 0.527867 8 N -0.363421 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178128 8 N 0.178128 Electronic spatial extent (au): = 117.9510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5631 Y= -0.0001 Z= -0.0001 Tot= 5.5631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1037 YY= -15.5739 ZZ= -15.5743 XY= -0.0002 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3531 YY= 0.1767 ZZ= 0.1764 XY= -0.0002 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3890 YYY= -1.5728 ZZZ= -0.2388 XYY= -8.1057 XXY= 0.0003 XXZ= -0.0001 XZZ= -8.1055 YZZ= 1.5722 YYZ= 0.2383 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7144 YYYY= -34.2851 ZZZZ= -34.2846 XXXY= -0.0004 XXXZ= -0.0001 YYYX= 0.7745 YYYZ= 0.0000 ZZZX= 0.1176 ZZZY= 0.0000 XXYY= -23.5215 XXZZ= -23.5215 YYZZ= -11.4282 XXYZ= 0.0001 YYXZ= -0.1179 ZZXY= -0.7748 N-N= 4.043571416352D+01 E-N=-2.729594777769D+02 KE= 8.236776405260D+01 Exact polarizability: 22.951 0.000 24.103 0.000 0.000 24.103 Approx polarizability: 26.339 -0.001 31.234 -0.001 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 --- -0.0011 -0.0008 -0.0005 9.7651 13.6629 20.5905 Low frequencies --- 263.3929 631.4703 638.1268 Diagonal vibrational polarizability: 5.0324884 2.5467632 2.5474993 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 -- 263.3905 631.4702 638.1267 Red. masses -- 1.0078 5.0001 1.0452 Frc consts -- 0.0412 1.1747 0.2508 IR Inten -- 0.0000 14.0959 3.5762 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.02 0.36 0.28 0.03 0.00 -0.33 0.07 -0.11 2 1 0.00 -0.32 -0.17 0.29 -0.01 0.03 0.44 0.09 -0.07 3 1 0.00 0.31 -0.20 0.29 -0.01 -0.03 -0.11 0.11 -0.10 4 1 0.00 0.02 0.45 -0.37 0.01 0.00 -0.42 0.12 -0.15 5 1 0.00 0.38 -0.24 -0.35 0.00 0.00 -0.14 0.15 -0.15 6 1 0.00 -0.40 -0.20 -0.36 0.00 0.00 0.56 0.13 -0.12 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.02 0.02 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.03 0.03 4 5 6 A A A Frequencies -- 639.0183 1068.6212 1069.0648 Red. masses -- 1.0453 1.3343 1.3344 Frc consts -- 0.2515 0.8978 0.8986 IR Inten -- 3.5726 40.5283 40.5324 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 0.08 0.11 -0.27 0.01 -0.15 0.57 -0.04 -0.07 2 1 -0.13 0.12 0.09 0.63 0.01 -0.04 -0.05 -0.15 -0.07 3 1 0.44 0.09 0.07 -0.35 0.11 -0.09 -0.52 -0.10 0.02 4 1 -0.41 0.13 0.15 0.19 -0.02 0.12 -0.40 0.06 0.05 5 1 0.57 0.14 0.11 0.25 -0.07 0.09 0.37 0.09 0.01 6 1 -0.16 0.16 0.14 -0.45 -0.02 0.07 0.03 0.12 0.05 7 5 0.00 -0.02 -0.02 0.00 -0.05 0.12 0.00 0.12 0.05 8 7 0.00 -0.03 -0.03 0.00 0.04 -0.10 0.00 -0.10 -0.04 7 8 9 A A A Frequencies -- 1196.2167 1203.2804 1203.5862 Red. masses -- 1.1449 1.0607 1.0610 Frc consts -- 0.9653 0.9048 0.9055 IR Inten -- 108.8882 3.4706 3.6431 Atom AN X Y Z X Y Z X Y Z 1 1 0.54 -0.17 0.02 0.16 -0.04 0.63 0.25 -0.14 -0.41 2 1 0.55 0.07 -0.17 0.13 0.63 0.25 -0.23 0.24 0.25 3 1 0.55 0.07 0.16 -0.28 -0.03 -0.14 0.04 0.64 -0.39 4 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.01 5 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.01 6 1 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.01 0.00 7 5 -0.11 0.00 0.00 0.00 -0.04 -0.06 0.00 -0.06 0.04 8 7 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 10 11 12 A A A Frequencies -- 1329.6025 1676.3357 1676.3711 Red. masses -- 1.1792 1.0555 1.0556 Frc consts -- 1.2283 1.7475 1.7477 IR Inten -- 113.5982 27.5195 27.5531 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 2 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 3 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 4 1 0.53 -0.21 0.01 0.15 -0.05 0.63 -0.24 0.15 0.40 5 1 0.53 0.11 0.18 -0.29 -0.05 -0.14 -0.01 -0.63 0.40 6 1 0.53 0.10 -0.19 0.13 0.62 0.24 0.25 -0.25 -0.27 7 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 8 7 -0.11 0.00 0.00 0.00 -0.03 -0.05 0.00 0.05 -0.03 13 14 15 A A A Frequencies -- 2472.3356 2532.6728 2532.7811 Red. masses -- 1.0218 1.1177 1.1176 Frc consts -- 3.6798 4.2239 4.2242 IR Inten -- 67.0974 231.1746 231.1282 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.56 -0.03 -0.03 -0.11 -0.01 0.21 0.77 -0.04 2 1 0.15 -0.25 0.50 0.20 -0.34 0.64 -0.08 0.12 -0.27 3 1 0.15 -0.30 -0.47 -0.17 0.34 0.51 -0.13 0.25 0.41 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 6 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 5 -0.04 0.00 0.00 0.00 0.01 -0.10 0.00 -0.10 -0.01 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 -- 3463.9407 3580.7093 3580.8025 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2606 8.2497 8.2501 IR Inten -- 2.5116 27.8635 27.8732 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.18 0.55 -0.03 0.10 0.26 0.00 0.27 0.72 -0.04 5 1 0.18 -0.30 -0.46 0.18 -0.28 -0.40 -0.22 0.31 0.50 6 1 0.18 -0.25 0.49 -0.28 0.34 -0.67 -0.05 0.05 -0.12 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.04 0.00 0.00 0.00 -0.02 0.08 0.00 -0.08 -0.02 ------------------- - 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 -- 24.55667 103.15481 103.15580 X 1.00000 -0.00001 0.00000 Y 0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52710 0.83965 0.83964 Rotational constants (GHZ): 73.49290 17.49546 17.49529 Zero-point vibrational energy 183975.6 (Joules/Mol) 43.97123 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.96 908.54 918.12 919.40 1537.51 (Kelvin) 1538.14 1721.09 1731.25 1731.69 1913.00 2411.87 2411.92 3557.14 3643.95 3644.10 4983.83 5151.84 5151.97 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073918 Thermal correction to Enthalpy= 0.074862 Thermal correction to Gibbs Free Energy= 0.046571 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.017 59.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.607 6.055 3.114 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.379276D-21 -21.421045 -49.323779 Total V=0 0.645737D+11 10.810055 24.891072 Vib (Bot) 0.963361D-32 -32.016211 -73.720050 Vib (Bot) 1 0.736193D+00 -0.133009 -0.306264 Vib (V=0) 0.164017D+01 0.214889 0.494801 Vib (V=0) 1 0.138993D+01 0.142994 0.329255 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578659D+04 3.762423 8.663299 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000034072 -0.000010113 0.000006101 2 1 0.000031258 0.000004202 -0.000007115 3 1 0.000029408 0.000003934 0.000011857 4 1 0.000049409 0.000009829 -0.000000771 5 1 0.000043607 0.000002615 -0.000013713 6 1 0.000049204 -0.000002906 0.000006160 7 5 -0.000220805 -0.000010218 -0.000018056 8 7 -0.000016152 0.000002656 0.000015536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220805 RMS 0.000050068 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 --- 0.00265 0.01753 0.01758 0.04244 0.05832 Eigenvalues --- 0.05833 0.08902 0.08904 0.12354 0.14022 Eigenvalues --- 0.14026 0.19808 0.30427 0.50892 0.50897 Eigenvalues --- 0.61225 0.94751 0.94757 Angle between quadratic step and forces= 54.64 degrees. Linear search not attempted -- first point. TrRot= -0.000150 -0.000014 -0.000009 0.000000 0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.34582 0.00003 0.00000 0.00007 -0.00008 2.34575 Y1 -2.20961 -0.00001 0.00000 0.00021 0.00019 -2.20942 Z1 0.11461 0.00001 0.00000 0.00075 0.00073 0.11534 X2 2.34592 0.00003 0.00000 -0.00012 -0.00027 2.34564 Y2 1.00547 0.00000 0.00000 -0.00060 -0.00061 1.00486 Z2 -1.97086 -0.00001 0.00000 -0.00016 -0.00018 -1.97104 X3 2.34618 0.00003 0.00000 -0.00030 -0.00044 2.34574 Y3 1.20407 0.00000 0.00000 0.00044 0.00043 1.20451 Z3 1.85612 0.00001 0.00000 -0.00048 -0.00049 1.85563 X4 -2.07294 0.00005 0.00000 0.00100 0.00085 -2.07209 Y4 1.79394 0.00001 0.00000 0.00028 0.00027 1.79421 Z4 -0.09335 0.00000 0.00000 0.00080 0.00079 -0.09256 X5 -2.07307 0.00004 0.00000 0.00069 0.00054 -2.07253 Y5 -0.97781 0.00000 0.00000 0.00064 0.00063 -0.97718 Z5 -1.50682 -0.00001 0.00000 -0.00063 -0.00064 -1.50745 X6 -2.07306 0.00005 0.00000 0.00087 0.00073 -2.07234 Y6 -0.81611 0.00000 0.00000 -0.00079 -0.00080 -0.81691 Z6 1.60021 0.00001 0.00000 -0.00014 -0.00014 1.60007 X7 1.77100 -0.00022 0.00000 -0.00119 -0.00134 1.76966 Y7 -0.00003 -0.00001 0.00000 -0.00005 -0.00006 -0.00010 Z7 0.00000 -0.00002 0.00000 -0.00006 -0.00008 -0.00007 X8 -1.38198 -0.00002 0.00000 0.00017 0.00002 -1.38196 Y8 0.00003 0.00000 0.00000 -0.00003 -0.00004 -0.00002 Z8 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001340 0.001800 YES RMS Displacement 0.000547 0.001200 YES Predicted change in Energy=-1.927439D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RB3LYP|6-31G(d,p)|B1H6N1|SJP211|12 -Nov-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||NH3BH3 freq||0 ,1|H,1.241355,-1.169274,0.060647|H,1.241405,0.532073,-1.042935|H,1.241 544,0.637169,0.982217|H,-1.096951,0.949312,-0.049399|H,-1.097022,-0.51 7434,-0.797374|H,-1.097018,-0.431865,0.846796|B,0.937175,-0.000018,0.0 00002|N,-0.731312,0.000015,0.000005||Version=EM64W-G09RevD.01|State=1- A|HF=-83.22469|RMSD=6.317e-009|RMSF=5.007e-005|ZeroPoint=0.0700726|The rmal=0.0739177|Dipole=-2.1886773,0.0000329,0.0000488|DipoleDeriv=-0.19 65106,-0.0139559,0.0007474,0.0878652,-0.4041548,0.0155346,-0.0045334,0 .0155622,-0.1053394,-0.1964593,0.0063874,-0.0124919,-0.0399585,-0.1666 113,0.1216132,0.0783307,0.1215809,-0.3429598,-0.1964573,0.007616,0.011 707,-0.0478497,-0.193497,-0.1371658,-0.0737915,-0.1371622,-0.3159946,0 .1659542,0.0605182,-0.0031248,0.037194,0.1718908,0.0016623,-0.001933,0 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.71385998||-0.00003407,0.00001011,-0.00000610,-0.00003126,-0.00000420, 0.00000711,-0.00002941,-0.00000393,-0.00001186,-0.00004941,-0.00000983 ,0.00000077,-0.00004361,-0.00000261,0.00001371,-0.00004920,0.00000291, -0.00000616,0.00022081,0.00001022,0.00001806,0.00001615,-0.00000266,-0 .00001554|||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 12 17:43:12 2013.