Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1432. 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 27-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\rj1011\Chemistry\Year 3\Computing Labs\Inorganic\Day 3- As sociation Energies\nh3bh3Freq.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; ---------- nh3bh3freq ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.10897 -1.16606 -1.24158 H -0.95535 0.6774 -1.24158 H 1.06432 0.48866 -1.24158 H 0.08734 0.94675 1.09599 H -0.86358 -0.39774 1.09599 H 0.77624 -0.54901 1.09599 B 0. 0. -0.93607 N 0. 0. 0.73102 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 -0.108970 -1.166059 -1.241576 2 1 0 -0.955352 0.677400 -1.241576 3 1 0 1.064322 0.488659 -1.241576 4 1 0 0.087338 0.946748 1.095990 5 1 0 -0.863577 -0.397737 1.095990 6 1 0 0.776239 -0.549011 1.095990 7 5 0 0.000000 0.000000 -0.936074 8 7 0 0.000000 0.000000 0.731019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028473 0.000000 3 H 2.028474 2.028474 0.000000 4 H 3.157009 2.573707 2.574599 0.000000 5 H 2.573707 2.574598 3.157009 1.646778 0.000000 6 H 2.574599 3.157009 2.573707 1.646779 1.646779 7 B 1.210330 1.210330 1.210331 2.243489 2.243489 8 N 2.294057 2.294057 2.294058 1.018412 1.018412 6 7 8 6 H 0.000000 7 B 2.243489 0.000000 8 N 1.018412 1.667093 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 1.166059 -0.108970 -1.241576 2 1 0 -0.677400 -0.955352 -1.241576 3 1 0 -0.488659 1.064322 -1.241576 4 1 0 -0.946748 0.087338 1.095990 5 1 0 0.397737 -0.863577 1.095990 6 1 0 0.549011 0.776239 1.095990 7 5 0 0.000000 0.000000 -0.936074 8 7 0 0.000000 0.000000 0.731019 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4562344 17.5150580 17.5150580 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 40.4451137681 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) = -83.2246889630 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= 2.30D-01 1.52D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.42D-03 1.21D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.88D-06 6.11D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.37D-09 2.56D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.64D-12 5.05D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.31D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 (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 0.45512 0.45513 0.47853 Alpha virt. eigenvalues -- 0.65290 0.65290 0.66846 0.78881 0.80138 Alpha virt. eigenvalues -- 0.80138 0.88752 0.95639 0.95639 0.99938 Alpha virt. eigenvalues -- 1.18484 1.18484 1.44171 1.54938 1.54938 Alpha virt. eigenvalues -- 1.66112 1.76057 1.76057 2.00501 2.08663 Alpha virt. eigenvalues -- 2.18090 2.18090 2.27053 2.27053 2.29472 Alpha virt. eigenvalues -- 2.44317 2.44317 2.44818 2.69138 2.69138 Alpha virt. eigenvalues -- 2.72392 2.90691 2.90691 3.03973 3.16389 Alpha virt. eigenvalues -- 3.21833 3.21833 3.40167 3.40168 3.63740 Alpha virt. eigenvalues -- 4.11373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766823 -0.020020 -0.020020 0.003408 -0.001450 -0.001440 2 H -0.020020 0.766823 -0.020020 -0.001450 -0.001440 0.003408 3 H -0.020020 -0.020020 0.766823 -0.001440 0.003408 -0.001450 4 H 0.003408 -0.001450 -0.001440 0.418823 -0.021341 -0.021341 5 H -0.001450 -0.001440 0.003408 -0.021341 0.418823 -0.021341 6 H -0.001440 0.003408 -0.001450 -0.021341 -0.021341 0.418823 7 B 0.417308 0.417308 0.417308 -0.017583 -0.017583 -0.017583 8 N -0.027581 -0.027581 -0.027581 0.338570 0.338570 0.338570 7 8 1 H 0.417308 -0.027581 2 H 0.417308 -0.027581 3 H 0.417308 -0.027581 4 H -0.017583 0.338570 5 H -0.017583 0.338570 6 H -0.017583 0.338570 7 B 3.582404 0.183193 8 N 0.183193 6.475046 Mulliken charges: 1 1 H -0.117029 2 H -0.117029 3 H -0.117029 4 H 0.302355 5 H 0.302355 6 H 0.302355 7 B 0.035228 8 N -0.591207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315858 8 N 0.315858 APT charges: 1 1 H -0.235474 2 H -0.235470 3 H -0.235470 4 H 0.180812 5 H 0.180817 6 H 0.180816 7 B 0.527490 8 N -0.363541 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178923 8 N 0.178904 Electronic spatial extent (au): = 117.9065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5665 Tot= 5.5665 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5753 YY= -15.5753 ZZ= -16.1157 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1801 YY= 0.1801 ZZ= -0.3603 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5324 YYY= -0.4358 ZZZ= 18.3890 XYY= 1.5324 XXY= 0.4358 XXZ= 8.1102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3038 YYYY= -34.3038 ZZZZ= -106.6674 XXXY= 0.0000 XXXZ= -0.7541 YYYX= 0.0000 YYYZ= -0.2119 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4346 XXZZ= -23.5155 YYZZ= -23.5155 XXYZ= 0.2119 YYXZ= 0.7541 ZZXY= 0.0000 N-N= 4.044511376807D+01 E-N=-2.729762395882D+02 KE= 8.236711104834D+01 Exact polarizability: 24.111 0.000 24.112 0.000 0.000 22.942 Approx polarizability: 31.246 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 --- -0.1650 -0.0363 -0.0079 13.0625 13.1561 35.6663 Low frequencies --- 264.4874 634.4442 639.1971 Diagonal vibrational polarizability: 2.5486122 2.5485547 5.0103825 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 -- 264.4348 634.4441 639.1966 Red. masses -- 1.0078 4.9908 1.0452 Frc consts -- 0.0415 1.1836 0.2516 IR Inten -- 0.0000 13.8649 3.5352 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 -0.09 0.07 0.44 4 1 -0.04 -0.45 0.00 0.00 0.00 -0.36 -0.12 0.15 -0.43 5 1 0.41 0.19 0.00 0.00 0.00 -0.36 -0.13 0.12 0.56 6 1 -0.37 0.26 0.00 0.00 0.00 -0.36 -0.15 0.15 -0.13 7 5 0.00 0.00 0.00 0.00 0.00 0.48 0.02 -0.02 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.03 -0.03 0.00 4 5 6 E E E Frequencies -- 639.1969 1069.7419 1069.7428 Red. masses -- 1.0452 1.3350 1.3350 Frc consts -- 0.2516 0.9001 0.9001 IR Inten -- 3.5372 40.5248 40.5258 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 -0.07 0.55 3 1 -0.12 -0.09 -0.14 0.14 0.04 -0.33 -0.07 -0.07 -0.54 4 1 -0.13 -0.15 -0.40 -0.07 0.01 -0.45 0.01 0.13 0.01 5 1 -0.16 -0.13 -0.18 -0.11 -0.01 0.23 0.04 0.08 0.38 6 1 -0.14 -0.11 0.57 -0.11 0.04 0.21 -0.01 0.08 -0.39 7 5 0.02 0.02 0.00 -0.13 0.02 0.00 0.02 0.13 0.00 8 7 0.03 0.03 0.00 0.10 -0.01 0.00 -0.01 -0.10 0.00 7 8 9 A E E Frequencies -- 1197.0517 1203.8519 1203.8530 Red. masses -- 1.1456 1.0607 1.0607 Frc consts -- 0.9671 0.9057 0.9057 IR Inten -- 108.8160 3.4767 3.4768 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 -0.17 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 0.00 0.01 0.02 0.00 -0.01 0.01 5 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 0.01 6 1 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 7 5 0.00 0.00 -0.11 -0.05 0.05 0.00 -0.05 -0.05 0.00 8 7 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.00 10 11 12 A E E Frequencies -- 1328.6714 1675.7994 1675.7999 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2266 1.7465 1.7465 IR Inten -- 113.9149 27.5868 27.5875 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 0.21 -0.02 0.53 0.12 0.69 0.11 -0.11 0.29 -0.27 5 1 -0.09 0.19 0.53 0.16 -0.09 -0.28 0.66 0.33 0.04 6 1 -0.12 -0.17 0.53 -0.53 0.26 0.18 0.31 -0.36 0.22 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 -0.11 0.02 -0.06 0.00 -0.06 -0.02 0.00 13 14 15 A E E Frequencies -- 2468.6925 2528.3499 2528.3500 Red. masses -- 1.0219 1.1176 1.1176 Frc consts -- 3.6693 4.2092 4.2092 IR Inten -- 67.4006 231.5544 231.5719 Atom AN X Y Z X Y Z X Y Z 1 1 0.56 -0.05 -0.15 0.57 -0.06 -0.16 -0.54 0.04 0.15 2 1 -0.32 -0.45 -0.15 0.43 0.61 0.21 0.14 0.17 0.06 3 1 -0.23 0.51 -0.15 -0.09 0.16 -0.05 -0.31 0.69 -0.21 4 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 7 5 0.00 0.00 0.04 -0.08 -0.06 0.00 0.06 -0.08 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A E E Frequencies -- 3464.4253 3581.5765 3581.5772 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2622 8.2541 8.2541 IR Inten -- 2.5232 28.0761 28.0777 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 0.55 -0.05 -0.18 0.76 -0.07 -0.28 0.02 -0.02 -0.01 5 1 -0.23 0.50 -0.18 0.15 -0.37 0.15 -0.28 0.59 -0.24 6 1 -0.32 -0.45 -0.18 0.20 0.30 0.13 0.39 0.54 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 -0.08 0.01 0.00 -0.01 -0.08 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 -- 24.56893 103.03941 103.03941 X 0.00000 0.26496 0.96426 Y 0.00000 0.96426 -0.26496 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52534 0.84059 0.84059 Rotational constants (GHZ): 73.45623 17.51506 17.51506 Zero-point vibrational energy 183954.3 (Joules/Mol) 43.96613 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 380.46 912.82 919.66 919.66 1539.12 (Kelvin) 1539.12 1722.29 1732.07 1732.07 1911.66 2411.10 2411.10 3551.89 3637.73 3637.73 4984.53 5153.08 5153.08 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= -83.154624 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 12.004 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 0.127023D-21 -21.896118 -50.417675 Total V=0 0.214408D+11 10.331241 23.788562 Vib (Bot) 0.968762D-32 -32.013783 -73.714459 Vib (Bot) 1 0.732903D+00 -0.134953 -0.310741 Vib (V=0) 0.163522D+01 0.213576 0.491778 Vib (V=0) 1 0.138721D+01 0.142143 0.327297 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192718D+04 3.284922 7.563812 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000021884 0.000218104 0.000082392 2 1 0.000177821 -0.000127912 0.000082257 3 1 -0.000199853 -0.000089948 0.000082425 4 1 0.000000241 0.000013933 0.000052574 5 1 -0.000012235 -0.000006678 0.000052616 6 1 0.000012033 -0.000007324 0.000052700 7 5 0.000000000 -0.000000229 -0.000349494 8 7 0.000000109 0.000000055 -0.000055470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349494 RMS 0.000111529 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 0.04257 0.05836 Eigenvalues --- 0.05836 0.08912 0.08912 0.12368 0.14019 Eigenvalues --- 0.14019 0.19832 0.30464 0.50737 0.50737 Eigenvalues --- 0.61227 0.94819 0.94819 Angle between quadratic step and forces= 32.36 degrees. ClnCor: largest displacement from symmetrization is 3.59D-06 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 2. TrRot= 0.000000 0.000000 -0.000167 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.20592 0.00002 0.00000 0.00012 0.00012 -0.20580 Y1 -2.20353 0.00022 0.00000 0.00077 0.00077 -2.20276 Z1 -2.34624 0.00008 0.00000 0.00004 -0.00013 -2.34636 X2 -1.80535 0.00018 0.00000 0.00060 0.00060 -1.80475 Y2 1.28010 -0.00013 0.00000 -0.00049 -0.00049 1.27961 Z2 -2.34624 0.00008 0.00000 0.00004 -0.00013 -2.34636 X3 2.01128 -0.00020 0.00000 -0.00073 -0.00073 2.01055 Y3 0.92343 -0.00009 0.00000 -0.00028 -0.00028 0.92316 Z3 -2.34624 0.00008 0.00000 0.00004 -0.00013 -2.34636 X4 0.16504 0.00000 0.00000 0.00005 0.00005 0.16509 Y4 1.78909 0.00001 0.00000 -0.00018 -0.00018 1.78892 Z4 2.07112 0.00005 0.00000 0.00077 0.00061 2.07173 X5 -1.63192 -0.00001 0.00000 0.00013 0.00013 -1.63180 Y5 -0.75161 -0.00001 0.00000 0.00013 0.00013 -0.75148 Z5 2.07112 0.00005 0.00000 0.00077 0.00061 2.07173 X6 1.46688 0.00001 0.00000 -0.00018 -0.00018 1.46670 Y6 -1.03748 -0.00001 0.00000 0.00005 0.00005 -1.03743 Z6 2.07112 0.00005 0.00000 0.00077 0.00061 2.07173 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 -1.76892 -0.00035 0.00000 -0.00118 -0.00135 -1.77027 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 1.38143 -0.00006 0.00000 0.00007 -0.00010 1.38133 Item Value Threshold Converged? Maximum Force 0.000349 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=-5.224340D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RB3LYP|6-31G(d,p)|B1H6N1|RJ1011|27 -Feb-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity||nh3bh3freq||0, 1|H,-0.10897,-1.166059,-1.241576|H,-0.9553517163,0.6774002883,-1.24157 6|H,1.0643217163,0.4886587117,-1.241576|H,0.087338,0.946748,1.09599|H, -0.863576819,-0.3977370733,1.09599|H,0.776238819,-0.5490109267,1.09599 |B,0.,0.,-0.936074|N,0.,0.,0.731019||Version=EM64W-G09RevD.01|State=1- A|HF=-83.224689|RMSD=6.949e-009|RMSF=1.115e-004|ZeroPoint=0.0700645|Th ermal=0.0739058|Dipole=0.,0.,2.1900181|DipoleDeriv=-0.107263,-0.027894 3,-0.0082252,-0.0278865,-0.402784,-0.0877891,0.0013319,0.0137351,-0.19 63742,-0.3047607,0.14189,-0.0719,0.1419167,-0.205284,0.0510036,0.01123 37,-0.0080189,-0.1963642,-0.3530556,-0.114035,0.0801132,-0.1140207,-0. 1569962,0.0367717,-0.012576,-0.0057223,-0.1963576,0.2035907,-0.0029036 ,-0.0034383,-0.002897,0.1724481,-0.0370425,-0.005587,-0.0601191,0.1663 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393||-0.00002188,-0.00021810,-0.00008239,-0.00017782,0.00012791,-0.000 08226,0.00019985,0.00008995,-0.00008242,-0.00000024,-0.00001393,-0.000 05257,0.00001223,0.00000668,-0.00005262,-0.00001203,0.00000732,-0.0000 5270,0.,0.00000023,0.00034949,-0.00000011,-0.00000005,0.00005547|||@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 14:57:18 2014.