Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12460. 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 16-May-2019 ****************************************** %chk=H:\YR2INORGANIC lab\NH3BH3\jl_nh3bh3_freq.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 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=-5,75=-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=1/1,2,10; 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 0. 1.17098 -1.24175 H 1.0141 -0.58549 -1.24175 H -1.0141 -0.58549 -1.24175 H 0. -0.95076 1.09679 H 0.82338 0.47538 1.09679 H -0.82338 0.47538 1.09679 B 0. 0. -0.9368 N 0. 0. 0.73127 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 0.000000 1.170983 -1.241748 2 1 0 1.014101 -0.585491 -1.241748 3 1 0 -1.014101 -0.585491 -1.241748 4 1 0 0.000000 -0.950759 1.096792 5 1 0 0.823381 0.475379 1.096792 6 1 0 -0.823381 0.475379 1.096792 7 5 0 0.000000 0.000000 -0.936798 8 7 0 0.000000 0.000000 0.731265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028202 0.000000 3 H 2.028202 2.028202 0.000000 4 H 3.157619 2.574994 2.574994 0.000000 5 H 2.574994 2.574994 3.157619 1.646763 0.000000 6 H 2.574994 3.157619 2.574994 1.646763 1.646763 7 B 1.210039 1.210039 1.210039 2.244868 2.244868 8 N 2.294337 2.294337 2.294337 1.018603 1.018603 6 7 8 6 H 0.000000 7 B 2.244868 0.000000 8 N 1.018603 1.668063 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.170983 -1.241748 2 1 0 -1.014101 0.585491 -1.241748 3 1 0 1.014101 0.585491 -1.241748 4 1 0 0.000000 0.950759 1.096792 5 1 0 -0.823381 -0.475379 1.096792 6 1 0 0.823381 -0.475379 1.096792 7 5 0 0.000000 0.000000 -0.936798 8 7 0 0.000000 0.000000 0.731265 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686578 17.4993449 17.4993449 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4350361752 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2594141. 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) = -83.2246889169 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 symmetry-blocked form, NReq=2563751. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 7.00D-06 7.32D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.69D-09 3.39D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.74D-12 6.91D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.40D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.87D-16 Solved reduced A of dimension 84 with 15 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16339 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766714 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766714 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766714 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418970 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418970 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418970 7 B 0.417343 0.417343 0.417343 -0.017535 -0.017535 -0.017535 8 N -0.027546 -0.027546 -0.027546 0.338485 0.338485 0.338485 7 8 1 H 0.417343 -0.027546 2 H 0.417343 -0.027546 3 H 0.417343 -0.027546 4 H -0.017535 0.338485 5 H -0.017535 0.338485 6 H -0.017535 0.338485 7 B 3.582089 0.182850 8 N 0.182850 6.475918 Mulliken charges: 1 1 H -0.116958 2 H -0.116958 3 H -0.116958 4 H 0.302273 5 H 0.302273 6 H 0.302273 7 B 0.035637 8 N -0.591583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315237 8 N 0.315237 APT charges: 1 1 H -0.235384 2 H -0.235385 3 H -0.235385 4 H 0.180592 5 H 0.180592 6 H 0.180592 7 B 0.527713 8 N -0.363333 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178441 8 N 0.178444 Electronic spatial extent (au): = 117.9531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5651 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1083 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1777 ZZ= -0.3555 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5918 ZZZ= 18.3935 XYY= 0.0000 XXY= -1.5918 XXZ= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2962 YYYY= -34.2962 ZZZZ= -106.7224 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5233 YYZZ= -23.5233 XXYZ= -0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043503617521D+01 E-N=-2.729566501472D+02 KE= 8.236639896139D+01 Symmetry A' KE= 7.822411173600D+01 Symmetry A" KE= 4.142287225386D+00 Exact polarizability: 24.110 0.000 24.110 0.000 0.000 22.953 Approx polarizability: 31.244 0.000 31.244 0.000 0.000 26.342 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0252 -0.0033 -0.0009 17.0313 17.0339 36.9288 Low frequencies --- 265.7545 632.2151 639.3376 Diagonal vibrational polarizability: 2.5468028 2.5468061 5.0259139 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 A2 A1 E Frequencies -- 265.7545 632.2151 639.3376 Red. masses -- 1.0078 5.0013 1.0452 Frc consts -- 0.0419 1.1778 0.2517 IR Inten -- 0.0000 14.0333 3.5498 Atom AN X Y Z X Y Z X Y Z 1 1 0.36 0.00 0.00 0.00 0.03 0.29 0.15 0.00 0.00 2 1 -0.18 -0.32 0.00 0.03 -0.02 0.29 0.12 0.02 -0.40 3 1 -0.18 0.32 0.00 -0.03 -0.02 0.29 0.12 -0.02 0.40 4 1 0.45 0.00 0.00 0.00 0.00 -0.36 0.21 0.00 0.00 5 1 -0.22 0.39 0.00 0.00 0.00 -0.36 0.18 -0.02 0.51 6 1 -0.22 -0.39 0.00 0.00 0.00 -0.36 0.18 0.02 -0.51 7 5 0.00 0.00 0.00 0.00 0.00 0.48 -0.03 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 -0.05 0.00 0.00 4 5 6 E E E Frequencies -- 639.3378 1069.3467 1069.3469 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8991 0.8991 IR Inten -- 3.5505 40.5051 40.5043 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.11 0.46 0.17 0.00 0.00 0.00 -0.04 0.63 2 1 -0.02 -0.14 -0.23 0.07 0.06 -0.55 -0.06 -0.14 -0.31 3 1 0.02 -0.14 -0.23 0.07 -0.06 0.55 0.06 -0.14 -0.31 4 1 0.00 -0.17 0.59 -0.13 0.00 0.00 0.00 0.07 -0.45 5 1 0.02 -0.20 -0.29 -0.08 0.03 -0.39 -0.03 0.11 0.22 6 1 -0.02 -0.20 -0.29 -0.08 -0.03 0.39 0.03 0.11 0.22 7 5 0.00 0.03 0.00 -0.14 0.00 0.00 0.00 0.14 0.00 8 7 0.00 0.05 0.00 0.11 0.00 0.00 0.00 -0.11 0.00 7 8 9 A1 E E Frequencies -- 1196.4639 1203.7711 1203.7712 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9659 0.9058 0.9058 IR Inten -- 109.0485 3.4980 3.4983 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.17 0.55 0.75 0.00 0.00 0.00 -0.13 0.28 2 1 -0.15 0.09 0.55 0.09 0.38 0.24 0.38 0.53 -0.14 3 1 0.15 0.09 0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 4 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 6 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 7 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 8 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 10 11 12 A1 E E Frequencies -- 1329.3184 1676.2167 1676.2167 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2277 1.7474 1.7474 IR Inten -- 113.5357 27.5519 27.5515 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 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 0.00 -0.01 0.01 -0.01 0.01 0.01 4 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 5 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 6 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 13 14 15 A1 E E Frequencies -- 2470.3482 2530.2943 2530.2947 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2159 4.2159 IR Inten -- 67.2101 231.3288 231.3230 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.56 0.15 -0.02 0.00 0.00 0.00 0.78 0.21 2 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 3 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -0.11 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 7 5 0.00 0.00 -0.04 -0.10 0.00 0.00 0.00 -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 A1 E E Frequencies -- 3462.6725 3579.6190 3579.6191 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2551 8.2449 8.2449 IR Inten -- 2.5092 27.9228 27.9233 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 5 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 6 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 0.57 -0.34 0.25 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 0.00 -0.08 0.00 -0.08 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 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 -- 24.56478 103.13193 103.13193 X 0.00000 0.87463 -0.48479 Y 0.00000 0.48479 0.87463 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52594 0.83984 0.83984 Rotational constants (GHZ): 73.46866 17.49934 17.49934 Zero-point vibrational energy 183949.4 (Joules/Mol) 43.96497 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.36 909.62 919.86 919.86 1538.55 (Kelvin) 1538.55 1721.44 1731.96 1731.96 1912.59 2411.70 2411.70 3554.28 3640.52 3640.53 4982.01 5150.27 5150.27 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074847 Thermal correction to Gibbs Free Energy= 0.047603 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150786 Sum of electronic and thermal Enthalpies= -83.149842 Sum of electronic and thermal Free Energies= -83.177086 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.007 57.341 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.598 6.045 3.095 Vibration 1 0.672 1.736 1.624 Q Log10(Q) Ln(Q) Total Bot 0.127126D-21 -21.895767 -50.416866 Total V=0 0.214162D+11 10.330742 23.787413 Vib (Bot) 0.968758D-32 -32.013785 -73.714463 Vib (Bot) 1 0.728782D+00 -0.137402 -0.316381 Vib (V=0) 0.163201D+01 0.212724 0.489815 Vib (V=0) 1 0.138381D+01 0.141077 0.324842 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192874D+04 3.285275 7.564625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000114415 0.000039836 2 1 -0.000099086 0.000057207 0.000039836 3 1 0.000099086 0.000057207 0.000039836 4 1 0.000000000 0.000097831 -0.000051441 5 1 -0.000084724 -0.000048916 -0.000051441 6 1 0.000084724 -0.000048916 -0.000051441 7 5 0.000000000 0.000000000 -0.000021128 8 7 0.000000000 0.000000000 0.000055945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114415 RMS 0.000059252 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 --- 0.00269 0.01760 0.01760 0.04247 0.05834 Eigenvalues --- 0.05834 0.08908 0.08908 0.12357 0.14023 Eigenvalues --- 0.14023 0.19805 0.30421 0.50806 0.50806 Eigenvalues --- 0.61173 0.94708 0.94708 Angle between quadratic step and forces= 45.42 degrees. ClnCor: largest displacement from symmetrization is 1.24D-09 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.48D-16 for atom 5. TrRot= 0.000000 0.000000 0.000007 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 2.21284 -0.00011 0.00000 -0.00050 -0.00050 2.21234 Z1 -2.34656 0.00004 0.00000 0.00051 0.00052 -2.34605 X2 1.91637 -0.00010 0.00000 -0.00043 -0.00043 1.91594 Y2 -1.10642 0.00006 0.00000 0.00025 0.00025 -1.10617 Z2 -2.34656 0.00004 0.00000 0.00051 0.00052 -2.34605 X3 -1.91637 0.00010 0.00000 0.00043 0.00043 -1.91594 Y3 -1.10642 0.00006 0.00000 0.00025 0.00025 -1.10617 Z3 -2.34656 0.00004 0.00000 0.00051 0.00052 -2.34605 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -1.79667 0.00010 0.00000 0.00015 0.00015 -1.79652 Z4 2.07264 -0.00005 0.00000 -0.00057 -0.00056 2.07207 X5 1.55597 -0.00008 0.00000 -0.00013 -0.00013 1.55583 Y5 0.89834 -0.00005 0.00000 -0.00008 -0.00008 0.89826 Z5 2.07264 -0.00005 0.00000 -0.00057 -0.00056 2.07207 X6 -1.55597 0.00008 0.00000 0.00013 0.00013 -1.55583 Y6 0.89834 -0.00005 0.00000 -0.00008 -0.00008 0.89826 Z6 2.07264 -0.00005 0.00000 -0.00057 -0.00056 2.07207 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -1.77029 -0.00002 0.00000 0.00040 0.00041 -1.76988 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 1.38189 0.00006 0.00000 -0.00027 -0.00026 1.38163 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000565 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-1.706892D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-036|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JL761 7|16-May-2019|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||NH3BH3 freq||0,1|H,-0.0000000024,1.17098278,-1.24174804| H,1.0141008361,-0.5854913879,-1.24174804|H,-1.0141008337,-0.5854913921 ,-1.24174804|H,0.000000002,-0.9507588,1.09679234|H,0.8233812727,0.4753 794017,1.09679234|H,-0.8233812747,0.4753793983,1.09679234|B,0.,0.,-0.9 3679783|N,0.,0.,0.73126517||Version=EM64W-G09RevD.01|State=1-A1|HF=-83 .2246889|RMSD=4.084e-009|RMSF=5.925e-005|ZeroPoint=0.0700626|Thermal=0 .0739032|Dipole=0.,0.,2.1894887|DipoleDeriv=-0.1045615,0.,0.,0.,-0.405 1379,0.0880193,0.,-0.0138505,-0.1964511,-0.3299989,0.1301527,0.076226, 0.1301541,-0.1797068,-0.0440099,-0.0119977,0.0069256,-0.1964497,-0.329 9989,-0.1301527,-0.076226,-0.1301541,-0.1797068,-0.0440099,0.0119977,0 .0069256,-0.1964497,0.2038122,0.,0.,0.,0.1719128,0.0372372,0.,0.060568 6,0.166052,0.1798878,-0.0138131,-0.0322492,-0.0138128,0.1958371,-0.018 6192,-0.0524511,-0.0302843,0.1660521,0.1798878,0.0138131,0.0322492,0.0 138128,0.1958371,-0.0186192,0.0524511,-0.0302843,0.1660521,0.3996229,0 .,0.,0.,0.3996122,0.0000014,0.,0.0000009,0.7839033,-0.1986414,0.,0.,0. ,-0.1986445,0.0000019,0.,-0.0000022,-0.6927121|Polar=24.1101413,0.,24. 1098859,0.,-0.0000726,22.9531934|PG=C03V [C3(B1N1),3SGV(H2)]|NImag=0|| 0.03141749,0.,0.20892350,0.,-0.04800235,0.05020803,0.00204165,0.000920 23,-0.00053339,0.16454700,0.01632449,-0.00791460,-0.00553233,-0.076862 36,0.07579400,-0.00505783,0.00230424,0.00436091,-0.04157125,0.02400118 ,0.05020803,0.00204165,-0.00092023,0.00053339,-0.01289272,-0.00770213, -0.00452444,0.16454700,-0.01632449,-0.00791460,-0.00553233,0.00770213, 0.00701977,0.00322809,0.07686236,0.07579400,0.00505783,0.00230424,0.00 436091,0.00452444,0.00322809,0.00436091,0.04157125,0.02400118,0.050208 03,0.00081828,0.,0.,-0.00062417,0.00008655,0.00000336,-0.00062417,-0.0 0008655,-0.00000336,0.05919488,0.,0.00165384,-0.00002748,-0.00008083,- 0.00000800,-0.00065629,0.00008083,-0.00000800,-0.00065629,0.,0.4026595 9,0.,-0.00131672,-0.00667893,0.00042086,-0.00106632,0.00191905,-0.0004 2086,-0.00106632,0.00191905,0.,-0.12832417,0.08769024,-0.00015957,0.00 034907,0.00056668,-0.00016452,0.00018455,0.00057004,0.00144495,0.00036 181,0.00002380,0.00221905,0.00282302,0.00035754,0.31679341,0.00018169, -0.00047260,0.00033106,0.00035193,-0.00046765,0.00032523,0.00036181,0. 00102717,0.00001374,-0.03194548,-0.01459481,-0.01582347,0.14872458,0.1 4506106,0.00071303,0.00089763,0.00191905,0.00113389,0.00016868,0.00191 905,0.00114031,0.00065836,-0.00667893,0.01388230,0.00760210,0.00306539 ,0.11113199,0.06416208,0.08769024,-0.00015957,-0.00034907,-0.00056668, 0.00144495,-0.00036181,-0.00002380,-0.00016452,-0.00018455,-0.00057004 ,0.00221905,-0.00282302,-0.00035754,-0.02300174,0.01738425,0.01352476, 0.31679341,-0.00018169,-0.00047260,0.00033106,-0.00036181,0.00102717,0 .00001374,-0.00035193,-0.00046765,0.00032523,0.03194548,-0.01459481,-0 .01582347,-0.01738425,0.01062598,0.00822138,-0.14872458,0.14506106,-0. 00071303,0.00089763,0.00191905,-0.00114031,0.00065836,-0.00667893,-0.0 0113389,0.00016868,0.00191905,-0.01388230,0.00760210,0.00306539,-0.013 52476,0.00822138,0.00306539,-0.11113199,0.06416208,0.08769024,-0.03642 324,0.,0.,-0.15473512,0.06830746,0.02854050,-0.15473512,-0.06830746,-0 .02854050,0.00072800,0.,0.,0.00165813,0.00053702,-0.02014800,0.0016581 3,-0.00053702,0.02014800,0.39519463,0.,-0.19417273,0.03295567,0.068307 51,-0.07586065,-0.01647788,-0.06830752,-0.07586065,-0.01647788,0.,0.00 196818,0.02326486,0.00053703,0.00103804,-0.01163244,-0.00053703,0.0010 3804,-0.01163244,0.,0.39519569,0.,0.04135570,-0.04194514,0.03581536,-0 .02067791,-0.04194524,-0.03581536,-0.02067791,-0.04194524,0.,0.0026926 3,-0.00486707,-0.00233184,-0.00134630,-0.00486700,0.00233184,-0.001346 30,-0.00486700,0.,0.00000025,0.19692995,0.00042334,0.,0.,0.00038317,0. 00002323,0.02206353,0.00038317,-0.00002323,-0.02206353,-0.06393091,0., 0.,-0.29878969,-0.13559581,-0.12137827,-0.29878969,0.13559581,0.121378 27,-0.05334588,0.,0.,0.71366638,0.,0.00036974,0.02547671,0.00002322,0. 00040995,-0.01273835,-0.00002322,0.00040995,-0.01273835,0.,-0.37707598 ,0.14015555,-0.13559576,-0.14221714,-0.07007779,0.13559576,-0.14221714 ,-0.07007779,0.,-0.05334583,-0.00000007,0.,0.71366637,0.,0.00155955,-0 .01414392,0.00135053,-0.00077977,-0.01414384,-0.00135053,-0.00077977,- 0.01414384,0.,0.11176728,-0.08611309,-0.09679339,-0.05588366,-0.086113 10,0.09679339,-0.05588366,-0.08611310,0.,-0.00000004,-0.05649318,0.,0. 00000010,0.35726394||0.,0.00011441,-0.00003984,0.00009909,-0.00005721, -0.00003984,-0.00009909,-0.00005721,-0.00003984,0.,-0.00009783,0.00005 144,0.00008472,0.00004892,0.00005144,-0.00008472,0.00004892,0.00005144 ,0.,0.,0.00002113,0.,0.,-0.00005595|||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 15:36:59 2019.