Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4164. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 26-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\nl411\Desktop\3rdyearlab\nl_nh3bh3_opt_631g_dp_freq2.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 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.09651 0.24442 -0.91871 H -1.09651 -0.91784 0.24768 H -1.09651 0.67342 0.67103 H 1.24148 -0.301 1.13136 H 1.24148 -0.82929 -0.82636 H 1.24148 1.13029 -0.305 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 0.244424 -0.918713 2 1 0 -1.096505 -0.917842 0.247679 3 1 0 -1.096510 0.673416 0.671033 4 1 0 1.241477 -0.301003 1.131361 5 1 0 1.241477 -0.829287 -0.826356 6 1 0 1.241478 1.130290 -0.305004 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 2.574405 2.574403 3.156972 2.027743 0.000000 6 H 2.574409 3.156971 2.574407 2.027744 2.027745 7 N 1.018471 1.018471 1.018470 2.293846 2.293847 8 B 2.244387 2.244384 2.244387 1.209767 1.209767 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 0.897896 0.219843 -1.118732 2 1 0 -0.110558 -1.073358 -0.970455 3 1 0 -0.733369 0.437346 -1.173460 4 1 0 -1.103939 -0.284501 1.269733 5 1 0 0.904905 -0.552344 1.337127 6 1 0 0.137929 1.308033 1.087141 7 7 0 0.011995 -0.092496 -0.725149 8 5 0 -0.015366 0.118491 0.928938 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4940093 17.5067876 17.5067824 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 40.4426955426 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) = -83.2246890646 A.U. after 12 cycles NFock= 12 Conv=0.39D-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 1.87D+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 1.13D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.05D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 2.50D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 4.99D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 9.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.11D-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 2.27050 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 -0.021357 -0.021358 0.003405 -0.001442 -0.001442 2 H -0.021357 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 0.766686 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 N 0.338531 0.338531 0.338531 -0.027570 -0.027571 -0.027571 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 -0.027571 0.417381 7 N 6.475575 0.182972 8 B 0.182972 3.582081 Mulliken charges: 1 1 H 0.302271 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 0.035464 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 0.180652 3 H 0.180650 4 H -0.235331 5 H -0.235330 6 H -0.235329 7 N -0.363333 8 B 0.527370 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178620 8 B -0.178620 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0913 Y= -0.7040 Z= -5.5192 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5737 YY= -15.5821 ZZ= -16.0997 XY= 0.0011 XZ= 0.0087 YZ= -0.0671 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1781 YY= 0.1697 ZZ= -0.3479 XY= 0.0011 XZ= 0.0087 YZ= -0.0671 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0286 YYY= -4.4950 ZZZ= -18.3286 XYY= -0.4823 XXY= 0.4253 XXZ= -8.2129 XZZ= 0.0213 YZZ= -0.3074 YYZ= -7.7734 XYZ= 0.0901 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2838 YYYY= -35.0888 ZZZZ= -105.5045 XXXY= 0.0712 XXXZ= 0.2782 YYYX= 0.1784 YYYZ= -3.8829 ZZZX= 0.6114 ZZZY= -4.5048 XXYY= -11.8156 XXZZ= -23.1502 YYZZ= -23.6746 XXYZ= -2.2125 YYXZ= 0.4850 ZZXY= -0.0743 N-N= 4.044269554256D+01 E-N=-2.729731315635D+02 KE= 8.236808999839D+01 Exact polarizability: 24.101 0.002 24.083 0.019 -0.145 22.963 Approx polarizability: 31.231 0.010 31.154 0.080 -0.615 26.412 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 --- -4.5676 -2.1068 0.0012 0.0013 0.0013 2.8432 Low frequencies --- 263.3857 632.9572 638.4430 Diagonal vibrational polarizability: 2.5462585 2.5853288 4.9834154 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 -- 263.3856 632.9572 638.4430 Red. masses -- 1.0078 5.0022 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0114 3.5476 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.41 -0.06 0.00 0.05 0.36 0.01 -0.23 -0.20 2 1 0.44 -0.06 0.01 -0.01 0.04 0.36 -0.01 -0.10 0.60 3 1 -0.27 -0.35 0.04 -0.01 0.05 0.36 -0.02 -0.24 -0.32 4 1 -0.14 0.33 -0.04 0.03 -0.02 -0.29 0.02 -0.17 -0.16 5 1 -0.22 -0.29 0.03 -0.02 -0.02 -0.29 -0.02 -0.17 -0.25 6 1 0.36 -0.05 0.01 0.00 -0.07 -0.28 0.00 -0.05 0.47 7 7 0.00 0.00 0.00 -0.01 0.05 0.36 0.00 0.05 -0.01 8 5 0.00 0.00 0.00 0.01 -0.06 -0.48 0.00 0.03 0.00 4 5 6 A A A Frequencies -- 638.4853 1069.1514 1069.1770 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5474 40.5076 40.5090 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.05 0.54 0.02 0.13 0.36 0.07 -0.05 0.26 2 1 0.21 -0.02 -0.06 0.07 0.00 -0.40 0.11 -0.02 0.20 3 1 0.20 -0.04 -0.47 0.07 0.11 0.02 0.07 -0.09 -0.44 4 1 0.11 0.03 0.42 0.01 -0.16 -0.51 -0.07 0.08 -0.36 5 1 0.13 -0.03 -0.37 -0.10 -0.14 -0.03 -0.05 0.09 0.62 6 1 0.15 -0.01 -0.05 -0.09 0.05 0.56 -0.14 0.00 -0.28 7 7 -0.05 0.00 0.00 -0.06 -0.09 0.01 -0.09 0.06 -0.01 8 5 -0.03 0.00 0.00 0.08 0.11 -0.01 0.11 -0.07 0.01 7 8 9 A A A Frequencies -- 1196.1828 1203.5338 1203.5575 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9600 3.4671 3.4684 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.02 2 1 0.00 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.00 -0.02 3 1 0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 -0.01 0.00 4 1 0.15 0.14 0.54 -0.22 0.67 0.02 -0.22 0.18 -0.29 5 1 -0.15 0.17 0.53 0.17 -0.04 -0.27 0.44 0.60 -0.03 6 1 -0.03 -0.10 0.56 -0.60 0.02 0.16 0.44 -0.14 0.25 7 7 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.00 8 5 0.00 -0.01 -0.11 0.05 -0.05 0.01 -0.05 -0.05 0.01 10 11 12 A A A Frequencies -- 1328.8235 1676.0291 1676.0409 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2268 1.7470 1.7470 IR Inten -- 113.6246 27.5650 27.5652 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 0.15 0.52 -0.26 0.69 -0.05 -0.17 0.00 -0.29 2 1 -0.04 -0.14 0.55 -0.47 -0.03 0.22 0.57 -0.15 0.20 3 1 -0.18 0.20 0.51 0.29 0.11 -0.28 0.38 0.59 0.04 4 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 5 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 -0.01 6 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 7 7 0.00 -0.01 -0.11 0.03 -0.05 0.01 -0.05 -0.03 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 A A Frequencies -- 2471.9758 2532.0767 2532.0879 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2218 IR Inten -- 67.1967 231.2489 231.2500 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 2 1 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 4 1 0.52 0.19 -0.17 0.12 0.03 -0.03 0.72 0.27 -0.24 5 1 -0.44 0.32 -0.20 -0.49 0.34 -0.22 0.38 -0.29 0.18 6 1 -0.07 -0.57 -0.08 0.10 0.74 0.11 0.02 0.29 0.04 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 0.02 -0.10 0.01 -0.10 -0.02 0.00 16 17 18 A A A Frequencies -- 3464.0958 3581.1298 3581.1416 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2519 IR Inten -- 2.5106 27.9542 27.9540 Atom AN X Y Z X Y Z X Y Z 1 1 -0.51 -0.18 0.20 0.68 0.23 -0.29 0.22 0.09 -0.10 2 1 0.07 0.56 0.11 0.06 0.59 0.14 -0.08 -0.52 -0.12 3 1 0.43 -0.31 0.23 0.11 -0.10 0.07 0.59 -0.41 0.34 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 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 7 0.00 0.00 -0.04 -0.06 -0.05 0.01 -0.05 0.06 -0.01 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 103.08808 103.08812 X -0.01641 0.00000 0.99987 Y 0.12651 0.99196 0.00208 Z 0.99183 -0.12653 0.01627 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 183975.3 (Joules/Mol) 43.97116 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.95 910.68 918.58 918.64 1538.27 (Kelvin) 1538.31 1721.04 1731.61 1731.65 1911.88 2411.43 2411.45 3556.62 3643.09 3643.11 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= -83.154617 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178117 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 0.378955D-21 -21.421412 -49.324625 Total V=0 0.645111D+11 10.809634 24.890102 Vib (Bot) 0.963181D-32 -32.016292 -73.720237 Vib (Bot) 1 0.736208D+00 -0.132999 -0.306243 Vib (V=0) 0.163966D+01 0.214754 0.494490 Vib (V=0) 1 0.138995D+01 0.142998 0.329264 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 0.000001692 -0.000000207 -0.000000293 2 1 0.000002121 -0.000000388 0.000000323 3 1 0.000001811 0.000000400 0.000000738 4 1 0.000000980 -0.000000027 0.000001382 5 1 0.000000877 -0.000000736 -0.000001020 6 1 0.000000277 0.000000602 -0.000000257 7 7 -0.000004022 -0.000000184 -0.000000640 8 5 -0.000003735 0.000000541 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004022 RMS 0.000001420 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 0.12354 0.14021 Eigenvalues --- 0.14021 0.19816 0.30461 0.50868 0.50869 Eigenvalues --- 0.61219 0.94785 0.94785 Angle between quadratic step and forces= 46.19 degrees. Linear search not attempted -- first point. TrRot= -0.000004 0.000000 -0.000001 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 0.00002 0.00001 -2.07209 Y1 0.46189 0.00000 0.00000 0.00000 0.00000 0.46189 Z1 -1.73612 0.00000 0.00000 -0.00001 -0.00001 -1.73613 X2 -2.07209 0.00000 0.00000 0.00003 0.00002 -2.07207 Y2 -1.73447 0.00000 0.00000 -0.00001 -0.00001 -1.73448 Z2 0.46805 0.00000 0.00000 0.00001 0.00001 0.46805 X3 -2.07210 0.00000 0.00000 0.00003 0.00003 -2.07208 Y3 1.27257 0.00000 0.00000 0.00001 0.00001 1.27258 Z3 1.26807 0.00000 0.00000 0.00001 0.00000 1.26807 X4 2.34605 0.00000 0.00000 -0.00001 -0.00001 2.34604 Y4 -0.56881 0.00000 0.00000 0.00000 0.00000 -0.56882 Z4 2.13796 0.00000 0.00000 0.00000 0.00000 2.13797 X5 2.34605 0.00000 0.00000 0.00000 0.00000 2.34605 Y5 -1.56713 0.00000 0.00000 0.00000 0.00000 -1.56712 Z5 -1.56159 0.00000 0.00000 -0.00001 -0.00001 -1.56159 X6 2.34605 0.00000 0.00000 -0.00001 -0.00001 2.34604 Y6 2.13594 0.00000 0.00000 0.00000 0.00000 2.13594 Z6 -0.57637 0.00000 0.00000 0.00001 0.00001 -0.57637 X7 -1.38162 0.00000 0.00000 -0.00001 -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 1.76988 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 0.000026 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-1.312887D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-109|Freq|RB3LYP|6-31G(d,p)|B1H6N1|NL411|26- Feb-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine sc f=conver=9||NH3BH3 optimisation||0,1|H,-1.096509,0.244424,-0.918713|H, -1.096505,-0.917842,0.247679|H,-1.09651,0.673416,0.671033|H,1.241477,- 0.301003,1.131361|H,1.241477,-0.829287,-0.826356|H,1.241478,1.13029,-0 .305004|N,-0.731123,0.,0.|B,0.936591,0.,0.||Version=EM64W-G09RevD.01|S tate=1-A|HF=-83.2246891|RMSD=3.857e-010|RMSF=1.420e-006|ZeroPoint=0.07 00725|Thermal=0.0739169|Dipole=-2.1892984,-0.0000017,0.|DipoleDeriv=0. 1661493,0.0155581,-0.0584784,0.0095789,0.2017291,0.0079165,-0.0360012, 0.0079181,0.1740733,0.166156,-0.058418,0.0157634,-0.0359666,0.1741295, 0.0080161,0.0097061,0.0080172,0.2016703,0.166149,0.0428639,0.0427145,0 .0263881,0.1878443,-0.0159354,0.0262945,-0.0159338,0.1879558,-0.196391 1,-0.0035738,0.0134294,0.0226322,-0.1243665,0.0746933,-0.0850659,0.074 6945,-0.3852344,-0.1963906,-0.0098395,-0.0098072,0.0623507,-0.2553329, -0.1503054,0.0621334,-0.1503033,-0.2542675,-0.1963826,0.0134137,-0.003 6214,-0.0849829,-0.3847029,0.0756151,0.0229336,0.0756155,-0.1249014,-0 .6927227,0.0000017,0.0000039,0.0000035,-0.1986419,0.0000012,0.0000007, -0.0000024,-0.1986333,0.7834326,-0.0000061,-0.0000042,-0.0000038,0.399 3414,-0.0000014,-0.0000013,-0.0000059,0.3993372|Polar=22.9438214,-0.00 01531,24.1017048,0.0000592,-0.0000158,24.101816|PG=C01 [X(B1H6N1)]|NIm ag=0||0.08768340,-0.03302417,0.08188875,0.12411936,-0.08543075,0.38027 099,0.00306561,0.01537415,-0.00377693,0.08767860,-0.00372243,-0.006126 10,-0.00057315,0.12400002,0.37966352,0.01538720,0.03420660,-0.00624530 ,-0.03346052,-0.08648935,0.08250359,0.00306627,-0.01146425,-0.01091725 ,0.00306585,-0.01095814,-0.01142560,0.08768372,-0.00441584,0.00834832, 0.00892972,0.01518715,-0.02077947,-0.02574700,-0.09097889,0.23169309,0 .01520287,-0.02585034,-0.02072039,-0.00446969,0.00903311,0.00840803,-0 .09065727,0.17192107,0.23047604,-0.00668316,-0.00000686,0.00002584,0.0 0192023,0.00063357,-0.00017476,0.00192049,-0.00046233,-0.00046673,0.05 021272,-0.00033855,0.00087464,-0.00020758,0.00091953,-0.00004828,-0.00 006958,-0.00045853,-0.00031281,0.00022522,-0.01236531,0.04313897,0.001 27262,-0.00020755,0.00159947,-0.00068397,-0.00023672,-0.00058402,-0.00 105050,0.00039212,-0.00031973,0.04647224,-0.04418302,0.19745091,0.0019 2093,-0.00016526,0.00063605,0.00192156,0.00063543,-0.00016750,-0.00668 302,-0.00001901,-0.00001892,0.00436152,-0.00429985,-0.00352995,0.05021 456,0.00013198,-0.00058246,-0.00007157,0.00113923,-0.00005083,-0.00024 081,-0.00093283,0.00123849,0.00041766,-0.00194070,0.00567190,0.0026973 2,-0.03406454,0.12060739,0.00113890,-0.00023903,-0.00004972,0.00012753 ,-0.00007368,-0.00058134,-0.00092957,0.00041769,0.00123555,0.00521468, -0.01271752,-0.01154355,-0.03394663,0.08890813,0.11998043,0.00191962,- 0.00017304,0.00063409,-0.00668274,0.00002587,-0.00000702,0.00192130,-0 .00046806,-0.00046147,0.00436093,0.00548640,-0.00092686,0.00436073,0.0 0520812,-0.00195912,0.05021074,-0.00068057,-0.00058520,-0.00023492,0.0 0127163,0.00159806,-0.00021009,-0.00105183,-0.00031746,0.00039189,-0.0 0090739,-0.00290046,0.00225217,-0.00354567,-0.01157860,0.00275834,0.04 643092,0.19713247,0.00092212,-0.00006761,-0.00004720,-0.00034317,-0.00 021008,0.00087603,-0.00045475,0.00022510,-0.00031501,0.00548958,0.0176 6620,-0.00297107,-0.00428804,-0.01265619,0.00570712,-0.01252909,-0.044 72589,0.04345323,-0.08609108,0.02876741,-0.10812014,-0.08608573,-0.108 01589,0.02914701,-0.08609255,0.07925085,0.07897079,-0.01415539,0.00040 076,-0.00150660,-0.01415644,0.00110408,0.00110078,-0.01415581,-0.00150 526,0.00040625,0.35741781,0.03606359,-0.08462970,0.07789622,-0.1354138 0,-0.35614203,0.07886216,0.09935391,-0.22122168,-0.15675862,0.00655614 ,0.00042043,0.00001357,0.01806197,0.00039643,-0.00002698,-0.02461878,0 .00037326,0.00001350,-0.00000377,0.71416644,-0.13554513,0.07789662,-0. 35669532,0.03654091,0.07886208,-0.08519031,0.09900212,-0.15675846,-0.2 2011153,-0.02464100,0.00001328,0.00037333,0.01799841,-0.00002703,0.000 39663,0.00664354,0.00001338,0.00042012,0.00000150,0.00000003,0.7141709 6,-0.00488158,0.00069201,-0.00260102,-0.00488338,-0.00259844,0.0007011 9,-0.00488205,0.00190615,0.00190042,-0.04193734,0.01065554,-0.04004698 ,-0.04193984,0.02935465,0.02925343,-0.04193476,-0.04001184,0.01079710, -0.05668082,0.00000074,-0.00000034,0.19713977,0.00598600,0.00081174,-0 .00030798,-0.02247792,0.00188513,-0.00031192,0.01649055,0.00135152,0.0 0062001,0.00849287,-0.04684439,0.03927210,0.02339693,-0.11570232,-0.07 902694,-0.03189144,-0.18372207,0.03975497,0.00000181,-0.05336317,0.000 00010,0.00000119,0.39558356,-0.02249793,-0.00030794,0.00188747,0.00606 584,-0.00031220,0.00081332,0.01643283,0.00061978,0.00134704,-0.0319198 4,0.03927301,-0.18400534,0.02331658,-0.07902752,-0.11514512,0.00860593 ,0.03975511,-0.04712323,0.00000040,0.00000011,-0.05336388,-0.00000380, -0.00000034,0.39558974||-0.00000169,0.00000021,0.00000029,-0.00000212, 0.00000039,-0.00000032,-0.00000181,-0.00000040,-0.00000074,-0.00000098 ,0.00000003,-0.00000138,-0.00000088,0.00000074,0.00000102,-0.00000028, -0.00000060,0.00000026,0.00000402,0.00000018,0.00000064,0.00000374,-0. 00000054,0.00000023|||@ TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 26 22:36:59 2014.