Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1908. 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 14-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlab2\Tenth NH3BH3 exercise\JH_NH3BH3_freq_63 1Gdp.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; --------------------- JH_NH3BH3_freq_631Gdp --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.10905 1.16606 -1.24157 H 0.95531 -0.67747 -1.24157 H -1.06436 -0.48859 -1.24157 H -0.7763 0.54894 1.09597 H -0.08725 -0.94676 1.09597 H 0.86354 0.39782 1.09597 N 0. 0. 0.73102 B 0. 0. -0.93607 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 0.109050 1.166055 -1.241570 2 1 0 0.955308 -0.677468 -1.241570 3 1 0 -1.064359 -0.488587 -1.241570 4 1 0 -0.776296 0.548940 1.095973 5 1 0 -0.087248 -0.946762 1.095973 6 1 0 0.863544 0.397822 1.095973 7 7 0 0.000000 0.000000 0.731020 8 5 0 0.000000 0.000000 -0.936069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028480 0.000000 3 H 2.028479 2.028480 0.000000 4 H 2.574641 3.156998 2.573626 0.000000 5 H 3.156998 2.573626 2.574641 1.646788 0.000000 6 H 2.573626 2.574641 3.156998 1.646788 1.646788 7 N 2.294055 2.294055 2.294055 1.018411 1.018411 8 B 1.210333 1.210333 1.210334 2.243472 2.243472 6 7 8 6 H 0.000000 7 N 1.018411 0.000000 8 B 2.243472 1.667089 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 1.166055 -0.109050 -1.241570 2 1 0 -0.677468 -0.955308 -1.241570 3 1 0 -0.488587 1.064358 -1.241570 4 1 0 0.548940 0.776296 1.095973 5 1 0 -0.946762 0.087248 1.095973 6 1 0 0.397822 -0.863544 1.095973 7 7 0 0.000000 0.000000 0.731020 8 5 0 0.000000 0.000000 -0.936069 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4556230 17.5151858 17.5151858 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 40.4451716159 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= 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2587087. 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) = -83.2246889520 A.U. after 11 cycles NFock= 11 Conv=0.69D-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=2557799. 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= 2.39D-01 1.53D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.38D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.67D-06 6.37D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.00D-08 2.70D-05. 7 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.94D-12 5.30D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.56D-15 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 85 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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41346 -6.67466 -0.94757 -0.54805 -0.54805 Alpha occ. eigenvalues -- -0.50385 -0.34683 -0.26691 -0.26691 Alpha virt. eigenvalues -- 0.02815 0.10582 0.10582 0.18591 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24956 0.45513 0.45513 0.47853 Alpha virt. eigenvalues -- 0.65290 0.65290 0.66846 0.78880 0.80138 Alpha virt. eigenvalues -- 0.80138 0.88752 0.95639 0.95639 0.99937 Alpha virt. eigenvalues -- 1.18484 1.18484 1.44171 1.54939 1.54939 Alpha virt. eigenvalues -- 1.66112 1.76057 1.76057 2.00500 2.08663 Alpha virt. eigenvalues -- 2.18089 2.18089 2.27054 2.27054 2.29472 Alpha virt. eigenvalues -- 2.44317 2.44317 2.44817 2.69138 2.69138 Alpha virt. eigenvalues -- 2.72389 2.90692 2.90692 3.03972 3.16390 Alpha virt. eigenvalues -- 3.21832 3.21833 3.40167 3.40167 3.63740 Alpha virt. eigenvalues -- 4.11373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766825 -0.020020 -0.020020 -0.001439 0.003408 -0.001451 2 H -0.020020 0.766825 -0.020020 0.003408 -0.001451 -0.001439 3 H -0.020020 -0.020020 0.766825 -0.001451 -0.001439 0.003408 4 H -0.001439 0.003408 -0.001451 0.418819 -0.021341 -0.021341 5 H 0.003408 -0.001451 -0.001439 -0.021341 0.418819 -0.021341 6 H -0.001451 -0.001439 0.003408 -0.021341 -0.021341 0.418819 7 N -0.027582 -0.027582 -0.027582 0.338571 0.338571 0.338571 8 B 0.417308 0.417308 0.417308 -0.017584 -0.017584 -0.017584 7 8 1 H -0.027582 0.417308 2 H -0.027582 0.417308 3 H -0.027582 0.417308 4 H 0.338571 -0.017584 5 H 0.338571 -0.017584 6 H 0.338571 -0.017584 7 N 6.475041 0.183196 8 B 0.183196 3.582408 Mulliken charges: 1 1 H -0.117030 2 H -0.117030 3 H -0.117030 4 H 0.302357 5 H 0.302357 6 H 0.302357 7 N -0.591206 8 B 0.035224 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315865 8 B -0.315865 APT charges: 1 1 H -0.235475 2 H -0.235471 3 H -0.235471 4 H 0.180834 5 H 0.180830 6 H 0.180835 7 N -0.363569 8 B 0.527481 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178931 8 B -0.178937 Electronic spatial extent (au): = 117.9061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5664 Tot= 5.5664 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5753 YY= -15.5753 ZZ= -16.1159 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1802 YY= 0.1802 ZZ= -0.3604 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5325 YYY= -0.4356 ZZZ= 18.3887 XYY= 1.5325 XXY= 0.4356 XXZ= 8.1102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3039 YYYY= -34.3039 ZZZZ= -106.6671 XXXY= 0.0000 XXXZ= -0.7543 YYYX= 0.0000 YYYZ= -0.2115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4346 XXZZ= -23.5154 YYZZ= -23.5154 XXYZ= 0.2115 YYXZ= 0.7543 ZZXY= 0.0000 N-N= 4.044517161590D+01 E-N=-2.729763499873D+02 KE= 8.236710966430D+01 Exact polarizability: 24.111 0.000 24.112 0.000 0.000 22.942 Approx polarizability: 31.247 0.000 31.247 0.000 0.000 26.329 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 --- -0.1770 -0.0270 -0.0050 12.1130 12.2132 37.7592 Low frequencies --- 264.5330 634.4432 639.1120 Diagonal vibrational polarizability: 2.5490067 2.5489492 5.0110147 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 E Frequencies -- 264.4892 634.4431 639.1115 Red. masses -- 1.0078 4.9907 1.0452 Frc consts -- 0.0415 1.1836 0.2515 IR Inten -- 0.0000 13.8626 3.5385 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.36 0.00 0.03 0.00 -0.29 -0.07 0.11 -0.34 2 1 -0.30 0.21 0.00 -0.02 -0.03 -0.29 -0.11 0.11 -0.10 3 1 0.33 0.15 0.00 -0.01 0.03 -0.29 -0.08 0.07 0.44 4 1 -0.37 0.26 0.00 0.00 0.00 0.36 -0.15 0.15 -0.13 5 1 -0.04 -0.45 0.00 0.00 0.00 0.36 -0.11 0.16 -0.43 6 1 0.41 0.19 0.00 0.00 0.00 0.36 -0.13 0.12 0.56 7 7 0.00 0.00 0.00 0.00 0.00 0.36 0.03 -0.04 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.02 -0.02 0.00 4 5 6 E E E Frequencies -- 639.1118 1069.7045 1069.7054 Red. masses -- 1.0452 1.3350 1.3350 Frc consts -- 0.2515 0.9000 0.9000 IR Inten -- 3.5405 40.5260 40.5270 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.11 -0.31 0.04 -0.01 0.63 -0.02 -0.17 -0.02 2 1 -0.09 -0.07 0.45 0.13 -0.07 -0.30 0.05 -0.08 0.55 3 1 -0.12 -0.09 -0.14 0.14 0.04 -0.33 -0.07 -0.07 -0.54 4 1 -0.14 -0.11 0.57 -0.11 0.04 0.21 -0.02 0.08 -0.39 5 1 -0.13 -0.14 -0.40 -0.07 0.01 -0.45 0.01 0.13 0.01 6 1 -0.16 -0.13 -0.17 -0.11 -0.01 0.23 0.04 0.08 0.38 7 7 0.04 0.03 0.00 0.10 -0.01 0.00 -0.01 -0.10 0.00 8 5 0.02 0.02 0.00 -0.13 0.02 0.00 0.02 0.13 0.00 7 8 9 A E E Frequencies -- 1197.0529 1203.8448 1203.8458 Red. masses -- 1.1456 1.0607 1.0607 Frc consts -- 0.9672 0.9057 0.9057 IR Inten -- 108.7911 3.4793 3.4793 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.02 0.55 -0.15 -0.45 -0.22 -0.03 0.60 -0.18 2 1 -0.10 -0.14 0.55 0.62 -0.41 -0.04 0.01 -0.17 0.28 3 1 -0.07 0.16 0.55 0.20 0.23 0.26 0.65 0.25 -0.10 4 1 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 -0.01 0.01 6 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 0.01 7 7 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.05 0.05 0.00 -0.05 -0.05 0.00 10 11 12 A E E Frequencies -- 1328.4998 1675.9318 1675.9324 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2263 1.7468 1.7468 IR Inten -- 113.9666 27.5829 27.5836 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 0.01 0.01 2 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.01 3 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 4 1 -0.12 -0.17 0.53 0.53 -0.26 -0.18 0.31 -0.36 0.22 5 1 0.21 -0.02 0.53 -0.12 -0.69 -0.11 -0.11 0.29 -0.27 6 1 -0.09 0.19 0.53 -0.16 0.09 0.28 0.66 0.33 0.04 7 7 0.00 0.00 -0.11 -0.02 0.06 0.00 -0.06 -0.02 0.00 8 5 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 13 14 15 A E E Frequencies -- 2468.6692 2528.3220 2528.3221 Red. masses -- 1.0219 1.1176 1.1176 Frc consts -- 3.6692 4.2091 4.2091 IR Inten -- 67.4000 231.5558 231.5734 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 -0.05 -0.15 0.57 -0.06 -0.16 -0.53 0.04 0.15 2 1 -0.32 -0.45 -0.15 0.43 0.61 0.21 0.14 0.18 0.06 3 1 -0.23 0.51 -0.15 -0.09 0.15 -0.05 -0.32 0.69 -0.21 4 1 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.04 -0.08 -0.06 0.00 0.06 -0.08 0.00 16 17 18 A E E Frequencies -- 3464.4865 3581.6142 3581.6149 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2625 8.2542 8.2542 IR Inten -- 2.5260 28.0868 28.0883 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 0.00 0.00 0.00 0.00 -0.01 0.00 4 1 -0.32 -0.45 -0.18 0.20 0.30 0.13 -0.39 -0.54 -0.25 5 1 0.55 -0.05 -0.18 0.76 -0.07 -0.28 -0.02 0.02 0.01 6 1 -0.23 0.50 -0.18 0.16 -0.37 0.15 0.28 -0.59 0.24 7 7 0.00 0.00 0.04 -0.08 0.01 0.00 0.01 0.08 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56914 103.03866 103.03866 X 0.00000 0.88803 -0.45979 Y 0.00000 0.45979 0.88803 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52531 0.84060 0.84060 Rotational constants (GHZ): 73.45562 17.51519 17.51519 Zero-point vibrational energy 183954.0 (Joules/Mol) 43.96605 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 380.54 912.82 919.54 919.54 1539.06 (Kelvin) 1539.07 1722.29 1732.06 1732.06 1911.41 2411.29 2411.29 3551.86 3637.69 3637.69 4984.62 5153.14 5153.14 Zero-point correction= 0.070064 (Hartree/Particle) Thermal correction to Energy= 0.073906 Thermal correction to Enthalpy= 0.074850 Thermal correction to Gibbs Free Energy= 0.047604 Sum of electronic and zero-point Energies= -83.154625 Sum of electronic and thermal Energies= -83.150783 Sum of electronic and thermal Enthalpies= -83.149839 Sum of electronic and thermal Free Energies= -83.177085 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.377 12.005 57.345 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.599 6.043 3.100 Vibration 1 0.671 1.738 1.632 Q Log10(Q) Ln(Q) Total Bot 0.127032D-21 -21.896088 -50.417606 Total V=0 0.214395D+11 10.331214 23.788500 Vib (Bot) 0.968832D-32 -32.013752 -73.714387 Vib (Bot) 1 0.732733D+00 -0.135054 -0.310974 Vib (V=0) 0.163512D+01 0.213551 0.491719 Vib (V=0) 1 0.138707D+01 0.142099 0.327195 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192717D+04 3.284920 7.563808 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000022637 -0.000219297 0.000082941 2 1 -0.000178478 0.000129160 0.000082806 3 1 0.000201263 0.000089893 0.000082973 4 1 -0.000011863 0.000006635 0.000052018 5 1 0.000000272 -0.000013441 0.000051892 6 1 0.000011553 0.000006876 0.000051934 7 7 -0.000000109 -0.000000055 -0.000053858 8 5 0.000000000 0.000000229 -0.000350705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350705 RMS 0.000111968 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 --- 0.00267 0.01759 0.01759 0.04256 0.05836 Eigenvalues --- 0.05836 0.08912 0.08912 0.12367 0.14020 Eigenvalues --- 0.14020 0.19831 0.30464 0.50736 0.50736 Eigenvalues --- 0.61226 0.94821 0.94821 Angle between quadratic step and forces= 32.12 degrees. ClnCor: largest displacement from symmetrization is 3.60D-06 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.29D-16 for atom 5. TrRot= 0.000000 0.000000 -0.000168 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.20607 -0.00002 0.00000 -0.00013 -0.00013 0.20594 Y1 2.20352 -0.00022 0.00000 -0.00077 -0.00077 2.20275 Z1 -2.34623 0.00008 0.00000 0.00005 -0.00012 -2.34635 X2 1.80527 -0.00018 0.00000 -0.00060 -0.00060 1.80467 Y2 -1.28023 0.00013 0.00000 0.00050 0.00050 -1.27973 Z2 -2.34623 0.00008 0.00000 0.00005 -0.00012 -2.34635 X3 -2.01135 0.00020 0.00000 0.00073 0.00073 -2.01061 Y3 -0.92330 0.00009 0.00000 0.00027 0.00027 -0.92303 Z3 -2.34623 0.00008 0.00000 0.00005 -0.00012 -2.34635 X4 -1.46699 -0.00001 0.00000 0.00018 0.00018 -1.46680 Y4 1.03735 0.00001 0.00000 -0.00004 -0.00004 1.03731 Z4 2.07109 0.00005 0.00000 0.00077 0.00060 2.07169 X5 -0.16487 0.00000 0.00000 -0.00006 -0.00006 -0.16494 Y5 -1.78912 -0.00001 0.00000 0.00018 0.00018 -1.78895 Z5 2.07109 0.00005 0.00000 0.00077 0.00060 2.07169 X6 1.63186 0.00001 0.00000 -0.00012 -0.00012 1.63174 Y6 0.75177 0.00001 0.00000 -0.00014 -0.00014 0.75163 Z6 2.07109 0.00005 0.00000 0.00077 0.00060 2.07169 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 1.38143 -0.00005 0.00000 0.00007 -0.00010 1.38133 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 -1.76891 -0.00035 0.00000 -0.00118 -0.00135 -1.77026 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.001349 0.001800 YES RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-5.257222D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JRH111|14 -Oct-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||JH_NH3BH3_freq _631Gdp||0,1|H,0.10905,1.166055,-1.24157|H,0.9553081689,-0.6774676184, -1.24157|H,-1.0643583355,-0.4885873816,-1.24157|H,-0.776296,0.54894,1. 095973|H,-0.0872480685,-0.9467620087,1.095973|H,0.8635439018,0.3978220 087,1.095973|N,-0.0000000556,0.,0.73102|B,-0.0000000556,0.,-0.936069|| Version=EM64W-G09RevD.01|State=1-A|HF=-83.224689|RMSD=6.949e-009|RMSF= 1.120e-004|ZeroPoint=0.0700644|Thermal=0.0739057|Dipole=0.,0.,2.190002 1|DipoleDeriv=-0.1072677,-0.0279127,0.0082338,-0.0279078,-0.4027853,0. 087788,-0.0013351,-0.01374,-0.1963731,-0.3047456,0.1418999,0.0718948,0 .1419237,-0.2053051,-0.0510106,-0.0112363,0.0080241,-0.1963631,-0.3530 75,-0.1140221,-0.0801167,-0.1140108,-0.1569829,-0.0367637,0.0125818,0. 0057219,-0.1963565,0.1827584,0.014918,0.0303467,0.0149321,0.1933091,-0 .0214899,0.049258,-0.0348913,0.1664357,0.2035963,-0.0029022,0.0034376, -0.0028883,0.1724696,0.0370316,0.0055851,0.0601086,0.1664246,0.1777483 ,-0.0120394,-0.0337858,-0.012022,0.1983225,-0.0155359,-0.0548402,-0.02 52126,0.1664353,-0.1988256,0.0001036,0.0000109,-0.0000616,-0.1988457,- 0.0000139,0.0000027,0.0000241,-0.6930361,0.3998153,-0.0000146,-0.00003 64,0.0000388,0.3998105,-0.0000224,-0.0000285,-0.0000459,0.7828179|Pola r=24.1119193,0.000275,24.1114745,0.0000196,-0.000493,22.9419088|PG=C03 [C3(B1N1),X(H6)]|NImag=0||0.03296497,0.01641785,0.20703424,-0.0044425 9,-0.04778876,0.05027610,0.00355165,-0.00014825,-0.00104450,0.14929846 ,0.01523712,-0.00943028,-0.00546423,-0.08358315,0.09070038,-0.00482005 ,0.00276523,0.00435515,-0.03916504,0.02774181,0.05027597,0.00034888,-0 .00170088,0.00001526,-0.01271844,-0.00584357,-0.00420992,0.17773503,-0 .01708626,-0.00622751,-0.00555690,0.00954181,0.00683983,0.00363668,0.0 6716534,0.06226399,0.00525441,0.00182756,0.00435516,0.00480479,0.00279 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603,0.00151147,0.00031692,0.00002267,-0.02270661,-0.01431661,-0.012710 18,-0.00056818,0.00153498,-0.00108702,0.34295426,0.00014703,-0.0005188 7,0.00028384,0.00032054,-0.00051210,0.00027508,0.00031817,0.00096717,0 .00001351,0.02045519,0.01035541,0.00943600,-0.03323681,-0.01178302,-0. 01579765,0.13073573,0.11937142,0.00079129,0.00082653,0.00192158,0.0011 4841,0.00006396,0.00192113,0.00119673,0.00054940,-0.00667962,0.0142246 7,0.00695744,0.00306157,0.01452690,0.00628934,0.00306156,0.11659270,0. 05373448,0.08761459,0.00042481,-0.00000892,0.00236077,0.00039055,0.000 02723,0.02079887,0.00037643,-0.00002082,-0.02315961,-0.27303740,0.1478 8510,0.11448082,-0.06656533,-0.02868305,0.01283188,-0.32271453,-0.1192 0948,-0.12731273,0.71453670,-0.00000731,0.00036949,0.02537915,0.000029 63,0.00040338,-0.01473432,-0.00001878,0.00041837,-0.01064542,0.1478901 2,-0.16850732,-0.08091257,-0.02867810,-0.37497815,0.13959973,-0.119204 10,-0.11883095,-0.05868699,-0.00000048,0.71453480,0.00014872,0.0015561 8,-0.01413751,0.00127274,-0.00090591,-0.01413802,-0.00142057,-0.000648 89,-0.01413779,0.09132689,-0.06454785,-0.08599663,0.01023686,0.1113655 8,-0.08599648,-0.10156391,-0.04681763,-0.08599653,0.00000093,-0.000001 71,0.35754863,-0.03779802,-0.01457832,0.00304404,-0.14116337,0.0742632 7,0.02687883,-0.16641987,-0.05967512,-0.02992233,0.00155708,-0.0005813 5,0.01901379,0.00074538,0.00011400,0.00215434,0.00175365,0.00046940,-0 .02116785,-0.05341168,-0.00001226,-0.00000223,0.39473712,-0.01458452,- 0.19245592,0.03279452,0.07425652,-0.08909089,-0.01903298,-0.05968138,- 0.06383465,-0.01376141,-0.00058271,0.00114684,-0.01346518,0.00011276,0 .00195833,0.02319910,0.00046808,0.00095054,-0.00973405,0.00001051,-0.0 5341024,-0.00000137,0.00000015,0.39473680,0.00382092,0.04116112,-0.042 01187,0.03373766,-0.02389020,-0.04201112,-0.03755866,-0.01727271,-0.04 201132,0.00220362,-0.00156108,-0.00490430,0.00025022,0.00268897,-0.004 90455,-0.00245380,-0.00112804,-0.00490453,-0.00000080,0.00000251,-0.05 714511,0.00000071,0.00000135,0.19789222||0.00002264,0.00021930,-0.0000 8294,0.00017848,-0.00012916,-0.00008281,-0.00020126,-0.00008989,-0.000 08297,0.00001186,-0.00000663,-0.00005202,-0.00000027,0.00001344,-0.000 05189,-0.00001155,-0.00000688,-0.00005193,0.00000011,0.00000006,0.0000 5386,0.,-0.00000023,0.00035071|||@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 22:39:37 2013.