Entering Link 1 = C:\G09W\l1.exe PID= 1048. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 24-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\ohb09\Documents\complab\optimisation files\NB\NB3.chk ----------------------------------------- # 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=-5/1,2,3; 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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 1.09685 -0.78956 -0.52943 H 1.09692 0.85325 -0.41904 H 1.09696 -0.06377 0.94845 H -1.2413 0.97283 0.65154 H -1.24141 0.07787 -1.16822 H -1.24142 -1.05064 0.51669 N 0.73136 0. -0.00001 B -0.93722 0. 0.00002 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 1.096852 -0.789557 -0.529433 2 1 0 1.096922 0.853253 -0.419042 3 1 0 1.096956 -0.063769 0.948448 4 1 0 -1.241296 0.972829 0.651537 5 1 0 -1.241414 0.077868 -1.168222 6 1 0 -1.241416 -1.050642 0.516687 7 7 0 0.731358 0.000000 -0.000008 8 5 0 -0.937223 0.000004 0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646515 0.000000 3 H 1.646481 1.646499 0.000000 4 H 3.157155 2.574432 2.574901 0.000000 5 H 2.574484 2.574938 3.157266 2.027925 0.000000 6 H 2.574884 3.157250 2.574552 2.027959 2.027918 7 N 1.018468 1.018463 1.018478 2.293964 2.294039 8 B 2.245258 2.245304 2.245323 1.209681 1.209700 6 7 8 6 H 0.000000 7 N 2.294049 0.000000 8 B 1.209686 1.668581 0.000000 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 1.096852 0.792963 0.524318 2 1 0 1.096923 -0.850526 0.424549 3 1 0 1.096956 0.057637 -0.948841 4 1 0 -1.241296 -0.977021 -0.645234 5 1 0 -1.241413 -0.070315 1.168701 6 1 0 -1.241416 1.047280 -0.523468 7 7 0 0.731358 0.000000 0.000008 8 5 0 -0.937223 -0.000004 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4897128 17.4947847 17.4946882 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4353832100 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246898541 A.U. after 11 cycles Convg = 0.6275D-08 -V/T = 2.0104 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=2497791. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 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 1.21D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 8.06D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.46D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 6.15D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.84D-13 1.10D-07. Inverted reduced A of dimension 124 with in-core refinement. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -14.41332 -6.67460 -0.94735 -0.54780 -0.54779 Alpha occ. eigenvalues -- -0.50373 -0.34676 -0.26709 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18553 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65286 0.65288 0.66872 0.78881 0.80146 Alpha virt. eigenvalues -- 0.80147 0.88742 0.95673 0.95675 0.99952 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44150 1.54896 1.54899 Alpha virt. eigenvalues -- 1.66070 1.76080 1.76082 2.00533 2.08651 Alpha virt. eigenvalues -- 2.18125 2.18126 2.27049 2.27052 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44341 2.44763 2.69185 2.69188 Alpha virt. eigenvalues -- 2.72486 2.90675 2.90677 3.04093 3.16380 Alpha virt. eigenvalues -- 3.21926 3.21927 3.40207 3.40208 3.63682 Alpha virt. eigenvalues -- 4.11344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418991 -0.021361 -0.021364 0.003400 -0.001439 -0.001433 2 H -0.021361 0.418984 -0.021364 -0.001438 -0.001434 0.003399 3 H -0.021364 -0.021364 0.418994 -0.001434 0.003399 -0.001439 4 H 0.003400 -0.001438 -0.001434 0.766683 -0.020044 -0.020041 5 H -0.001439 -0.001434 0.003399 -0.020044 0.766693 -0.020049 6 H -0.001433 0.003399 -0.001439 -0.020041 -0.020049 0.766677 7 N 0.338502 0.338507 0.338504 -0.027565 -0.027557 -0.027557 8 B -0.017513 -0.017509 -0.017509 0.417388 0.417383 0.417387 7 8 1 H 0.338502 -0.017513 2 H 0.338507 -0.017509 3 H 0.338504 -0.017509 4 H -0.027565 0.417388 5 H -0.027557 0.417383 6 H -0.027557 0.417387 7 N 6.476227 0.182677 8 B 0.182677 3.581764 Mulliken atomic charges: 1 1 H 0.302217 2 H 0.302217 3 H 0.302213 4 H -0.116948 5 H -0.116951 6 H -0.116943 7 N -0.591738 8 B 0.035933 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314909 8 B -0.314909 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.180551 2 H 0.180558 3 H 0.180542 4 H -0.235326 5 H -0.235344 6 H -0.235331 7 N -0.363582 8 B 0.527930 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N 0.178070 8 B -0.178070 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5623 Y= 0.0001 Z= 0.0000 Tot= 5.5623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1045 YY= -15.5736 ZZ= -15.5738 XY= 0.0000 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3539 YY= 0.1771 ZZ= 0.1768 XY= 0.0000 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3861 YYY= -0.2866 ZZZ= -1.5643 XYY= 8.1055 XXY= -0.0001 XXZ= -0.0003 XZZ= 8.1055 YZZ= 0.2871 YYZ= 1.5645 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7171 YYYY= -34.2844 ZZZZ= -34.2843 XXXY= -0.0002 XXXZ= -0.0003 YYYX= -0.1426 YYYZ= 0.0000 ZZZX= -0.7706 ZZZY= -0.0001 XXYY= -23.5218 XXZZ= -23.5218 YYZZ= -11.4281 XXYZ= -0.0002 YYXZ= 0.7706 ZZXY= 0.1425 N-N= 4.043538321000D+01 E-N=-2.729589245056D+02 KE= 8.236780777655D+01 Exact polarizability: 22.949 -0.001 24.103 -0.001 0.000 24.102 Approx polarizability: 26.336 -0.001 31.233 -0.001 0.000 31.233 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 --- -0.0013 -0.0010 0.0010 9.3030 12.2326 19.6429 Low frequencies --- 263.2969 631.3087 637.9206 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 -- 263.2954 631.3086 637.9205 Red. masses -- 1.0078 5.0027 1.0452 Frc consts -- 0.0412 1.1747 0.2506 IR Inten -- 0.0000 14.1217 3.5726 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.25 0.37 0.35 0.00 0.00 -0.14 0.15 -0.15 2 1 0.00 -0.20 -0.40 0.36 0.00 0.00 0.56 0.12 -0.13 3 1 0.00 0.45 0.03 0.37 0.00 0.01 -0.42 0.15 -0.12 4 1 0.00 -0.20 0.30 -0.29 -0.03 -0.02 -0.11 0.10 -0.11 5 1 0.00 0.36 0.02 -0.28 0.00 0.03 -0.33 0.11 -0.07 6 1 0.00 -0.16 -0.33 -0.29 0.03 -0.01 0.44 0.07 -0.09 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.03 0.03 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 -0.02 0.02 4 5 6 A A A Frequencies -- 638.9447 1068.5600 1069.0318 Red. masses -- 1.0452 1.3341 1.3345 Frc consts -- 0.2514 0.8975 0.8985 IR Inten -- 3.5700 40.4942 40.5440 Atom AN X Y Z X Y Z X Y Z 1 1 0.57 -0.11 -0.14 0.20 -0.09 0.08 -0.40 0.02 0.08 2 1 -0.16 -0.13 -0.16 -0.45 -0.06 0.04 0.03 0.06 0.11 3 1 -0.40 -0.15 -0.13 0.25 -0.11 0.03 0.37 0.07 0.06 4 1 0.44 -0.07 -0.09 -0.28 0.10 -0.12 0.56 0.01 -0.08 5 1 -0.32 -0.11 -0.08 -0.35 0.14 -0.01 -0.53 -0.09 -0.04 6 1 -0.13 -0.09 -0.12 0.63 0.03 -0.03 -0.04 -0.08 -0.15 7 7 0.00 0.03 0.03 0.00 0.09 -0.05 0.00 -0.05 -0.09 8 5 0.00 0.02 0.02 0.00 -0.12 0.07 0.00 0.07 0.12 7 8 9 A A A Frequencies -- 1196.1830 1203.2727 1203.5775 Red. masses -- 1.1449 1.0607 1.0610 Frc consts -- 0.9652 0.9048 0.9055 IR Inten -- 108.9468 3.4692 3.6119 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 2 1 -0.02 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.01 3 1 -0.02 0.00 0.00 0.01 -0.01 0.00 0.02 0.01 0.00 4 1 0.55 -0.16 -0.07 0.28 -0.16 0.00 -0.05 -0.39 0.63 5 1 0.54 -0.03 0.17 -0.17 0.60 -0.04 -0.24 -0.45 -0.14 6 1 0.55 0.16 -0.07 -0.11 0.26 0.64 0.24 0.24 0.21 7 7 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 8 5 -0.11 0.00 0.00 0.00 -0.05 -0.05 0.00 0.05 -0.05 10 11 12 A A A Frequencies -- 1329.2550 1676.2426 1676.3004 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2276 1.7474 1.7475 IR Inten -- 113.6847 27.5403 27.5434 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 -0.18 -0.12 0.24 -0.34 0.29 -0.16 -0.27 0.56 2 1 0.53 0.19 -0.09 0.02 0.34 0.66 0.28 0.11 -0.12 3 1 0.53 -0.01 0.21 -0.26 0.33 -0.11 -0.12 -0.67 -0.11 4 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.01 5 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 7 7 -0.11 0.00 0.00 0.00 -0.02 -0.06 0.00 0.06 -0.02 8 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 2472.4103 2532.8095 2532.8633 Red. masses -- 1.0218 1.1177 1.1176 Frc consts -- 3.6799 4.2244 4.2245 IR Inten -- 67.0737 231.1284 231.1729 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 2 1 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 3 1 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 4 1 -0.15 -0.47 -0.31 0.01 0.02 0.03 0.21 0.65 0.43 5 1 -0.15 -0.03 0.56 0.18 0.03 -0.66 -0.11 -0.04 0.42 6 1 -0.15 0.50 -0.25 -0.19 0.62 -0.30 -0.10 0.32 -0.17 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.04 0.00 0.00 0.00 -0.06 0.09 0.00 -0.09 -0.06 16 17 18 A A A Frequencies -- 3464.0417 3580.8716 3581.0062 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2610 8.2504 8.2513 IR Inten -- 2.5176 27.8912 27.8992 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.46 -0.30 0.14 0.31 0.19 0.25 0.55 0.38 2 1 -0.18 0.49 -0.24 0.15 -0.36 0.16 -0.24 0.58 -0.30 3 1 -0.18 -0.03 0.55 -0.28 -0.05 0.76 -0.01 -0.02 0.02 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 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 0.04 0.00 0.00 0.00 0.01 -0.08 0.00 -0.08 -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 -- 24.55774 103.15881 103.15938 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52695 0.83962 0.83961 Rotational constants (GHZ): 73.48971 17.49478 17.49469 Zero-point vibrational energy 183973.1 (Joules/Mol) 43.97062 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.82 908.31 917.82 919.30 1537.42 (Kelvin) 1538.10 1721.04 1731.24 1731.68 1912.50 2411.74 2411.82 3557.24 3644.14 3644.22 4983.98 5152.07 5152.26 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.046570 Sum of electronic and zero-point Energies= -83.154618 Sum of electronic and thermal Energies= -83.150773 Sum of electronic and thermal Enthalpies= -83.149829 Sum of electronic and thermal Free Energies= -83.178120 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.018 59.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.606 6.057 3.116 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.379803D-21 -21.420442 -49.322390 Total V=0 0.645961D+11 10.810206 24.891420 Vib (Bot) 0.964643D-32 -32.015633 -73.718720 Vib (Bot) 1 0.736493D+00 -0.132831 -0.305855 Vib (V=0) 0.164065D+01 0.215015 0.495090 Vib (V=0) 1 0.139018D+01 0.143071 0.329434 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578693D+04 3.762448 8.663357 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000020732 -0.000008153 -0.000005837 2 1 -0.000030952 0.000005623 -0.000014862 3 1 -0.000045358 0.000003074 0.000003195 4 1 -0.000051144 0.000014076 0.000014110 5 1 -0.000033417 0.000006863 -0.000007630 6 1 -0.000037288 -0.000009900 0.000011356 7 7 -0.000035364 -0.000005465 0.000019574 8 5 0.000254256 -0.000006118 -0.000019907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254256 RMS 0.000056426 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 --- 0.00264 0.01752 0.01758 0.04243 0.05832 Eigenvalues --- 0.05832 0.08902 0.08903 0.12352 0.14021 Eigenvalues --- 0.14025 0.19802 0.30421 0.50896 0.50901 Eigenvalues --- 0.61213 0.94759 0.94773 Angle between quadratic step and forces= 63.55 degrees. Linear search not attempted -- first point. TrRot= 0.000142 -0.000009 -0.000015 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.07275 -0.00002 0.00000 -0.00048 -0.00034 2.07241 Y1 -1.49205 -0.00001 0.00000 -0.00084 -0.00085 -1.49290 Z1 -1.00048 -0.00001 0.00000 0.00100 0.00099 -0.99950 X2 2.07288 -0.00003 0.00000 -0.00068 -0.00054 2.07235 Y2 1.61241 0.00001 0.00000 -0.00049 -0.00050 1.61191 Z2 -0.79187 -0.00001 0.00000 -0.00130 -0.00132 -0.79319 X3 2.07295 -0.00005 0.00000 -0.00095 -0.00080 2.07214 Y3 -0.12051 0.00000 0.00000 0.00129 0.00128 -0.11923 Z3 1.79231 0.00000 0.00000 0.00026 0.00025 1.79255 X4 -2.34571 -0.00005 0.00000 -0.00008 0.00007 -2.34564 Y4 1.83838 0.00001 0.00000 -0.00078 -0.00078 1.83760 Z4 1.23123 0.00001 0.00000 0.00086 0.00085 1.23207 X5 -2.34593 -0.00003 0.00000 -0.00003 0.00011 -2.34583 Y5 0.14715 0.00001 0.00000 0.00117 0.00117 0.14832 Z5 -2.20762 -0.00001 0.00000 0.00027 0.00025 -2.20737 X6 -2.34594 -0.00004 0.00000 0.00007 0.00021 -2.34573 Y6 -1.98543 -0.00001 0.00000 -0.00024 -0.00025 -1.98567 Z6 0.97640 0.00001 0.00000 -0.00089 -0.00090 0.97550 X7 1.38207 -0.00004 0.00000 -0.00027 -0.00012 1.38194 Y7 0.00000 -0.00001 0.00000 -0.00004 -0.00005 -0.00005 Z7 -0.00002 0.00002 0.00000 -0.00004 -0.00006 -0.00007 X8 -1.77109 0.00025 0.00000 0.00127 0.00142 -1.76968 Y8 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 Z8 0.00003 -0.00002 0.00000 -0.00004 -0.00006 -0.00003 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001417 0.001800 YES RMS Displacement 0.000712 0.001200 YES Predicted change in Energy=-2.159749D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-281|Freq|RB3LYP|6-31G(d,p)|B1H6N1|OHB09|24-Jan-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||Title Card Required||0,1|H,1 .096852,-0.789557,-0.529433|H,1.096922,0.853253,-0.419042|H,1.096956,- 0.063769,0.948448|H,-1.241296,0.972829,0.651537|H,-1.241414,0.077868,- 1.168222|H,-1.241416,-1.050642,0.516687|N,0.731358,0.,-0.000008|B,-0.9 37223,0.000004,0.000016||Version=EM64W-G09RevC.01|State=1-A|HF=-83.224 6899|RMSD=6.275e-009|RMSF=5.643e-005|ZeroPoint=0.0700716|Thermal=0.073 9171|Dipole=2.1883961,-0.000051,-0.0000105|DipoleDeriv=0.1660419,0.050 3174,0.0337369,0.0309182,0.1817317,-0.0147921,0.0207013,-0.0147767,0.1 938803,0.1660393,-0.0543622,0.0267052,-0.0333825,0.178074,0.012625,0.0 164087,0.0126415,0.1975602,0.1660168,0.0040237,-0.0604412,0.0024817,0. 2036379,0.002145,-0.0371374,0.002142,0.1719722,-0.196454,-0.0116676,-0 .007822,0.0730586,-0.3119635,-0.1389039,0.0489126,-0.138892,-0.1975594 ,-0.1965169,-0.0009481,0.0139489,0.0058205,-0.1058789,0.0199488,-0.087 796,0.0199293,-0.4036353,-0.196453,0.0126061,-0.0062023,-0.0788945,-0. 3464713,0.1189229,0.0388187,0.1189548,-0.1630682,-0.6933353,0.000014,- 0.00004,0.,-0.1986982,0.0000215,0.0000283,-0.0000419,-0.1987114,0.7846 611,0.0000166,0.0001145,-0.0000019,0.3995683,0.0000327,0.0000637,0.000 043,0.3995616|Polar=22.9493127,0.0005001,24.1031986,0.0011265,-0.00005 39,24.1024042|PG=C01 [X(B1H6N1)]|NImag=0||0.08773671,-0.10668780,0.296 33355,-0.07151033,0.15901725,0.16582249,0.00305897,0.01405511,-0.00730 103,0.08768831,-0.01295183,-0.02286936,0.01514220,0.11532284,0.3361611 9,-0.00911956,-0.01964318,0.01047752,-0.05661889,-0.13601474,0.1259601 1,0.00306269,-0.00141325,0.01577202,0.00307847,-0.00071292,0.01583021, 0.08775352,-0.01334674,0.00409171,-0.03070518,0.01437604,0.00018591,0. 03295590,-0.00860795,0.06071489,-0.00852013,0.00407523,-0.01648514,-0. 00667556,-0.00181383,-0.01258936,0.12821686,-0.02299669,0.40133127,-0. 00668359,-0.00002230,-0.00001689,0.00191121,0.00059123,-0.00028164,0.0 0192159,-0.00003211,0.00065096,0.05019530,-0.00109252,0.00139328,0.000 38592,0.00113877,-0.00012901,-0.00032749,0.00034475,-0.00062422,0.0000 3517,-0.03992033,0.15426709,-0.00073144,0.00038475,0.00107597,-0.00008 528,-0.00015784,-0.00049828,0.00108344,-0.00012620,-0.00001297,-0.0266 9902,0.08228232,0.08649670,0.00191586,-0.00055354,-0.00036765,0.001922 09,0.00059710,-0.00029551,-0.00667988,-0.00000348,0.00003029,0.0043676 2,-0.00089781,0.00548069,0.05020235,-0.00064394,-0.00019216,0.00019892 ,0.00076000,-0.00012438,-0.00016212,-0.00008780,0.00081990,-0.00005443 ,-0.00489267,0.00315139,-0.01559789,-0.00319114,0.03215834,-0.00094243 ,0.00036748,-0.00043450,-0.00084831,-0.00031896,-0.00050719,0.00131609 ,-0.00005571,0.00164899,-0.00264138,-0.00017491,-0.00900219,0.04794444 ,-0.01181525,0.20855590,0.00191863,-0.00054240,-0.00036357,-0.00668056 ,0.00002626,-0.00001161,0.00192230,-0.00005704,0.00065737,0.00436861,0 .00472996,-0.00291815,0.00435886,0.00520788,-0.00196454,0.05011408,-0. 00111931,-0.00020426,0.00036963,0.00118144,0.00148956,-0.00033042,-0.0 0049353,-0.00062444,-0.00011890,-0.00430466,-0.01279019,0.00638452,0.0 0016418,0.00085764,0.00149667,0.04311282,0.17468274,-0.00024529,0.0001 9749,-0.00042770,-0.00058068,-0.00033123,0.00097799,0.00103546,0.00004 383,-0.00001001,-0.00352243,-0.00903084,0.00693900,0.00557307,0.016907 28,-0.00672461,-0.02121553,-0.07048187,0.06603189,-0.08617466,0.092923 29,0.06229040,-0.08613460,-0.10045653,0.04930145,-0.08623446,0.0074809 9,-0.11167844,-0.01414069,0.00130252,0.00087394,-0.01414516,0.00012405 ,-0.00155776,-0.01415443,-0.00140762,0.00068727,0.35726200,0.11654730, -0.28013948,-0.14498059,-0.12598660,-0.31644782,0.12400649,0.00940913, -0.06528945,0.02095929,0.02117199,0.00038810,-0.00003239,0.00169334,0. 00042021,-0.00000022,-0.02286989,0.00038123,0.00002573,0.00004190,0.71 404481,0.07812338,-0.14497501,-0.16114444,0.06187351,0.12399529,-0.124 78649,-0.14009290,0.02096557,-0.37584929,0.01418354,-0.00002947,0.0004 0669,-0.02540865,0.00001313,0.00037720,0.01124108,0.00001640,0.0004159 8,0.00012996,0.00001248,0.71392652,-0.00483462,0.00224089,0.00149703,- 0.00484390,-0.00241614,0.00119554,-0.00482422,0.00019029,-0.00268134,- 0.04194006,0.03439466,0.02299581,-0.04194175,0.00272363,-0.04130612,-0 .04184749,-0.03713333,0.01826813,-0.05627800,-0.00000717,-0.00004992,0 .19651004,0.01929483,0.00158672,0.00057185,-0.02084760,0.00173391,-0.0 0048445,0.00156156,0.00072570,-0.00008583,0.02740887,-0.14565645,-0.07 313727,0.00219135,-0.03709094,0.01050090,-0.02960759,-0.16379229,0.062 66961,-0.00000859,-0.05335761,0.00000162,0.00000718,0.39585097,0.01294 580,0.00057598,0.00111581,0.01023624,-0.00050088,0.00096570,-0.0231611 9,-0.00008151,0.00196651,0.01832686,-0.07314069,-0.08540491,-0.0329566 9,0.01051037,-0.19391360,0.01457496,0.06266396,-0.06720254,-0.00004683 ,0.00000922,-0.05334616,0.00008085,-0.00003644,0.39581918||0.00002073, 0.00000815,0.00000584,0.00003095,-0.00000562,0.00001486,0.00004536,-0. 00000307,-0.00000320,0.00005114,-0.00001408,-0.00001411,0.00003342,-0. 00000686,0.00000763,0.00003729,0.00000990,-0.00001136,0.00003536,0.000 00546,-0.00001957,-0.00025426,0.00000612,0.00001991|||@ HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 24 17:50:57 2013.