Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3924. 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\fv611\Desktop\Y3S-Inorganic\Thursday\NH3BH3_optimisationR. chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 -------------------------------------------------------------------- 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=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------- NH3BH3 Frequency Analysis ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.09651 0.24425 -0.91876 H -1.09651 -0.9178 0.24785 H -1.09651 0.67354 0.67091 H 1.24148 -0.30079 1.13142 H 1.24148 -0.82944 -0.8262 H 1.24148 1.13023 -0.30522 N -0.73112 0. 0. B 0.93659 0. 0. 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 -1.096509 0.244250 -0.918759 2 1 0 -1.096505 -0.917795 0.247852 3 1 0 -1.096510 0.673543 0.670906 4 1 0 1.241477 -0.300789 1.131418 5 1 0 1.241477 -0.829444 -0.826199 6 1 0 1.241478 1.130232 -0.305218 7 7 0 -0.731123 0.000000 0.000000 8 5 0 0.936591 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646612 0.000000 3 H 1.646611 1.646612 0.000000 4 H 3.156972 2.574402 2.574408 0.000000 5 H 2.574406 2.574403 3.156973 2.027743 0.000000 6 H 2.574409 3.156971 2.574407 2.027744 2.027745 7 N 1.018471 1.018471 1.018471 2.293846 2.293847 8 B 2.244387 2.244384 2.244387 1.209767 1.209768 6 7 8 6 H 0.000000 7 N 2.293848 0.000000 8 B 1.209768 1.667714 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 0.931228 0.251755 -1.084225 2 1 0 -0.287181 -0.854591 -1.137235 3 1 0 -0.637194 0.752752 -1.064640 4 1 0 -1.146546 -0.305070 1.226462 5 1 0 0.784910 -0.922027 1.202343 6 1 0 0.353876 1.057359 1.291748 7 7 0 0.001523 0.033320 -0.730362 8 5 0 -0.001951 -0.042684 0.935616 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4940068 17.5067875 17.5067823 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 40.4426957468 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=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. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2246890803 A.U. after 12 cycles NFock= 12 Conv=0.35D-09 -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=2559201. 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 1.20D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.02D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.37D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 5.94D-06. 5 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 125 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 -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27050 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21913 3.21913 3.40201 3.40202 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418944 -0.021358 -0.021358 0.003405 -0.001442 -0.001442 2 H -0.021358 0.418943 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021358 -0.021357 0.418944 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766686 -0.020035 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020035 0.766687 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766686 7 N 0.338531 0.338531 0.338531 -0.027570 -0.027571 -0.027570 8 B -0.017553 -0.017553 -0.017553 0.417381 0.417381 0.417381 7 8 1 H 0.338531 -0.017553 2 H 0.338531 -0.017553 3 H 0.338531 -0.017553 4 H -0.027570 0.417381 5 H -0.027571 0.417381 6 H -0.027570 0.417381 7 N 6.475575 0.182972 8 B 0.182972 3.582081 Mulliken charges: 1 1 H 0.302272 2 H 0.302272 3 H 0.302272 4 H -0.116950 5 H -0.116950 6 H -0.116950 7 N -0.591429 8 B 0.035463 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315385 8 B -0.315385 APT charges: 1 1 H 0.180651 2 H 0.180651 3 H 0.180649 4 H -0.235332 5 H -0.235329 6 H -0.235333 7 N -0.363335 8 B 0.527378 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178616 8 B -0.178616 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0116 Y= 0.2536 Z= -5.5588 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5736 YY= -15.5747 ZZ= -16.1073 XY= 0.0000 XZ= 0.0011 YZ= 0.0243 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1783 YY= 0.1772 ZZ= -0.3554 XY= 0.0000 XZ= 0.0011 YZ= 0.0243 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3247 YYY= 0.1573 ZZZ= -18.3787 XYY= -1.2547 XXY= 1.3221 XXZ= -8.0515 XZZ= 0.0021 YZZ= 0.0974 YYZ= -8.1314 XYZ= -0.0555 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2797 YYYY= -34.5206 ZZZZ= -106.5256 XXXY= 0.0281 XXXZ= -0.5511 YYYX= -0.0900 YYYZ= 2.1151 ZZZX= 0.0788 ZZZY= 1.6483 XXYY= -11.4132 XXZZ= -23.5343 YYZZ= -23.4685 XXYZ= 0.0825 YYXZ= 0.6481 ZZXY= 0.0539 N-N= 4.044269574677D+01 E-N=-2.729731315117D+02 KE= 8.236808986104D+01 Exact polarizability: 24.102 0.000 24.100 0.002 0.053 22.947 Approx polarizability: 31.233 0.000 31.222 0.010 0.223 26.342 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 --- -3.2917 -1.8894 -0.0013 -0.0011 -0.0009 3.1013 Low frequencies --- 263.4155 632.9554 638.4295 Diagonal vibrational polarizability: 2.5456692 2.5507397 5.0185826 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 -- 263.4155 632.9554 638.4295 Red. masses -- 1.0078 5.0021 1.0452 Frc consts -- 0.0412 1.1807 0.2510 IR Inten -- 0.0000 14.0115 3.5474 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.44 0.02 0.00 -0.02 0.36 -0.17 0.11 -0.48 2 1 0.43 -0.14 -0.01 0.00 -0.02 0.36 -0.20 0.08 -0.03 3 1 -0.33 -0.30 -0.01 0.00 -0.01 0.36 -0.18 0.03 0.53 4 1 -0.08 0.36 0.02 0.03 0.02 -0.29 -0.10 0.08 -0.38 5 1 -0.27 -0.24 -0.01 -0.02 0.04 -0.29 -0.12 0.01 0.41 6 1 0.35 -0.11 0.00 -0.01 -0.02 -0.29 -0.14 0.05 -0.03 7 7 0.00 0.00 0.00 0.00 -0.02 0.36 0.04 -0.02 0.00 8 5 0.00 0.00 0.00 0.00 0.02 -0.48 0.03 -0.01 0.00 4 5 6 A A A Frequencies -- 638.4873 1069.1613 1069.1855 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8990 IR Inten -- 3.5464 40.5064 40.5102 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.18 -0.33 0.07 -0.08 0.36 0.02 0.10 0.27 2 1 -0.07 -0.19 0.58 0.12 -0.05 0.05 0.04 0.08 -0.44 3 1 -0.09 -0.17 -0.27 0.08 0.01 -0.41 0.07 0.09 0.18 4 1 -0.03 -0.13 -0.26 -0.05 0.11 -0.50 0.01 -0.12 -0.38 5 1 -0.07 -0.12 -0.21 -0.07 -0.05 0.58 -0.10 -0.10 -0.26 6 1 -0.04 -0.12 0.45 -0.16 0.06 -0.07 -0.03 -0.06 0.62 7 7 0.02 0.04 0.00 -0.10 0.04 0.00 -0.04 -0.10 0.00 8 5 0.01 0.03 0.00 0.12 -0.06 0.00 0.06 0.12 0.01 7 8 9 A A A Frequencies -- 1196.1954 1203.5377 1203.5497 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9750 3.4707 3.4672 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 -0.01 0.01 2 1 0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 3 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 0.01 4 1 0.17 0.01 0.55 -0.04 -0.37 -0.26 -0.20 0.63 -0.11 5 1 -0.12 0.10 0.55 0.21 0.33 0.26 0.52 0.39 -0.13 6 1 -0.05 -0.19 0.54 0.72 -0.23 0.00 -0.05 -0.14 0.28 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 0.01 -0.11 -0.07 0.02 0.00 -0.02 -0.07 0.00 10 11 12 A A A Frequencies -- 1328.8205 1676.0371 1676.0637 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2268 1.7470 1.7471 IR Inten -- 113.6073 27.5652 27.5659 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.02 0.53 -0.06 0.64 0.17 -0.21 0.36 -0.23 2 1 -0.07 -0.23 0.52 -0.64 0.12 0.14 0.31 -0.25 0.24 3 1 -0.14 0.13 0.54 0.09 -0.10 -0.29 0.55 0.50 0.02 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 6 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 7 7 0.00 0.01 -0.11 0.04 -0.04 0.00 -0.04 -0.04 0.00 8 5 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 13 14 15 A A A Frequencies -- 2471.9844 2532.0773 2532.0957 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2219 IR Inten -- 67.2015 231.2579 231.2475 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 4 1 0.55 0.13 -0.14 0.76 0.17 -0.20 -0.08 -0.03 0.02 5 1 -0.37 0.42 -0.13 0.20 -0.25 0.08 -0.49 0.53 -0.17 6 1 -0.17 -0.52 -0.17 0.13 0.44 0.15 0.20 0.59 0.20 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 -0.10 -0.03 0.00 0.03 -0.10 0.00 16 17 18 A A A Frequencies -- 3464.0981 3581.1325 3581.1439 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2519 IR Inten -- 2.5107 27.9534 27.9545 Atom AN X Y Z X Y Z X Y Z 1 1 0.54 0.12 -0.17 0.67 0.16 -0.25 0.33 0.06 -0.12 2 1 -0.17 -0.51 -0.20 0.00 0.06 0.02 0.23 0.71 0.32 3 1 -0.37 0.41 -0.16 0.42 -0.48 0.21 -0.30 0.31 -0.15 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 7 0.00 0.00 0.04 -0.08 0.02 0.00 -0.02 -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 -- 24.55630 103.08809 103.08812 X -0.00208 0.00000 1.00000 Y -0.04557 0.99896 -0.00009 Z 0.99896 0.04557 0.00208 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52715 0.84019 0.84019 Rotational constants (GHZ): 73.49401 17.50679 17.50678 Zero-point vibrational energy 183975.9 (Joules/Mol) 43.97130 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.00 910.68 918.56 918.64 1538.28 (Kelvin) 1538.32 1721.06 1731.62 1731.64 1911.87 2411.44 2411.48 3556.63 3643.09 3643.12 4984.06 5152.44 5152.46 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.046572 Sum of electronic and zero-point Energies= -83.154616 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.014 59.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.052 3.112 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.378847D-21 -21.421536 -49.324910 Total V=0 0.645076D+11 10.809611 24.890049 Vib (Bot) 0.962907D-32 -32.016416 -73.720522 Vib (Bot) 1 0.736114D+00 -0.133055 -0.306371 Vib (V=0) 0.163957D+01 0.214731 0.494436 Vib (V=0) 1 0.138987D+01 0.142973 0.329208 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578278D+04 3.762136 8.662639 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001991 0.000000078 -0.000000622 2 1 0.000001335 -0.000000557 -0.000000024 3 1 0.000001822 0.000000269 0.000000484 4 1 0.000000957 -0.000000137 0.000001410 5 1 0.000000733 -0.000000581 -0.000000627 6 1 0.000000757 0.000000839 -0.000000062 7 7 -0.000003150 0.000000195 0.000000051 8 5 -0.000004444 -0.000000106 -0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004444 RMS 0.000001379 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 0.01755 0.01755 0.04251 0.05833 Eigenvalues --- 0.05833 0.08908 0.08908 0.12355 0.14021 Eigenvalues --- 0.14022 0.19816 0.30462 0.50868 0.50869 Eigenvalues --- 0.61219 0.94784 0.94786 Angle between quadratic step and forces= 56.06 degrees. Linear search not attempted -- first point. TrRot= -0.000004 -0.000001 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07210 0.00000 0.00000 0.00003 0.00003 -2.07207 Y1 0.46157 0.00000 0.00000 0.00002 0.00002 0.46159 Z1 -1.73620 0.00000 0.00000 -0.00001 0.00000 -1.73621 X2 -2.07209 0.00000 0.00000 0.00001 0.00001 -2.07209 Y2 -1.73438 0.00000 0.00000 -0.00001 -0.00001 -1.73439 Z2 0.46837 0.00000 0.00000 -0.00002 -0.00002 0.46835 X3 -2.07210 0.00000 0.00000 0.00003 0.00002 -2.07208 Y3 1.27281 0.00000 0.00000 -0.00001 -0.00001 1.27280 Z3 1.26783 0.00000 0.00000 0.00002 0.00002 1.26785 X4 2.34605 0.00000 0.00000 0.00000 0.00000 2.34605 Y4 -0.56841 0.00000 0.00000 0.00002 0.00002 -0.56839 Z4 2.13807 0.00000 0.00000 0.00001 0.00001 2.13808 X5 2.34605 0.00000 0.00000 0.00000 -0.00001 2.34604 Y5 -1.56742 0.00000 0.00000 -0.00001 -0.00001 -1.56743 Z5 -1.56129 0.00000 0.00000 0.00001 0.00001 -1.56128 X6 2.34605 0.00000 0.00000 -0.00001 -0.00002 2.34604 Y6 2.13583 0.00000 0.00000 0.00000 0.00000 2.13583 Z6 -0.57678 0.00000 0.00000 -0.00001 -0.00001 -0.57679 X7 -1.38162 0.00000 0.00000 0.00000 -0.00001 -1.38163 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 1.76990 0.00000 0.00000 -0.00002 -0.00003 1.76987 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-1.357120D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RB3LYP|6-31G(d,p)|B1H6N1|FV611|27- Feb-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine sc f=conver=9||NH3BH3 Frequency Analysis||0,1|H,-1.096509,0.24425,-0.9187 59|H,-1.096505,-0.917795,0.247852|H,-1.09651,0.673543,0.670906|H,1.241 477,-0.300789,1.131418|H,1.241477,-0.829444,-0.826199|H,1.241478,1.130 232,-0.305218|N,-0.731123,0.,0.|B,0.936591,0.,0.||Version=EM64W-G09Rev D.01|State=1-A|HF=-83.2246891|RMSD=3.489e-010|RMSF=1.379e-006|ZeroPoin t=0.0700727|Thermal=0.0739171|Dipole=-2.1892983,-0.0000012,-0.0000001| DipoleDeriv=0.1661512,0.0155466,-0.0584795,0.0095715,0.2017311,0.00791 27,-0.0360013,0.0079135,0.17407,0.1661497,-0.0584189,0.0157765,-0.0359 636,0.1741335,0.0080215,0.0097129,0.0080206,0.2016685,0.1661467,0.0428 739,0.0427073,0.0263928,0.1878386,-0.0159348,0.02629,-0.0159344,0.1879 621,-0.1963865,-0.0035698,0.013429,0.0226181,-0.1243431,0.074647,-0.08 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000408,0.39558582||-0.00000199,-0.00000008,0.00000062,-0.00000134,0.00 000056,0.00000002,-0.00000182,-0.00000027,-0.00000048,-0.00000096,0.00 000014,-0.00000141,-0.00000073,0.00000058,0.00000063,-0.00000076,-0.00 000084,0.00000006,0.00000315,-0.00000020,-0.00000005,0.00000444,0.0000 0011,0.00000061|||@ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 14:59:47 2014.