Entering Link 1 = C:\G09W\l1.exe PID= 3056. 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. 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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 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 25-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\nh3bh3_opt_freq.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 -1.24167 0.36148 -1.11383 H -1.24174 -1.14533 0.24383 H -1.24182 0.78383 0.86993 H 1.09675 -0.29347 0.90435 H 1.09683 -0.63642 -0.7063 H 1.09677 0.92992 -0.19796 N 0.73127 0. 0. B -0.9368 0. -0.00001 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 -1.241668 0.361482 -1.113827 2 1 0 -1.241737 -1.145330 0.243829 3 1 0 -1.241823 0.783833 0.869926 4 1 0 1.096745 -0.293467 0.904349 5 1 0 1.096833 -0.636417 -0.706303 6 1 0 1.096773 0.929921 -0.197964 7 7 0 0.731268 -0.000001 0.000003 8 5 0 -0.936799 -0.000003 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028229 0.000000 3 H 2.028215 2.028218 0.000000 4 H 3.157557 2.574967 2.575007 0.000000 5 H 2.574969 2.575005 3.157676 1.646759 0.000000 6 H 2.574924 3.157606 2.575027 1.646746 1.646761 7 N 2.294289 2.294336 2.294395 1.018596 1.018593 8 B 1.210047 1.210048 1.210050 2.244834 2.244891 6 7 8 6 H 0.000000 7 N 1.018597 0.000000 8 B 2.244852 1.668067 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 1.096817 -0.353986 1.258851 2 1 0 -0.180296 1.219708 1.180233 3 1 0 -0.906277 -0.671443 1.281061 4 1 0 -0.890781 0.282761 -1.110574 5 1 0 0.735576 0.540547 -1.128570 6 1 0 0.146138 -0.994929 -1.046715 7 7 0 -0.001999 -0.038134 -0.730270 8 5 0 0.002564 0.048856 0.935521 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4680867 17.4993414 17.4993343 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 40.4350558964 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) = -83.2246898722 A.U. after 11 cycles Convg = 0.4024D-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 1.06D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.62D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.20D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 5.80D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.08D-07. Inverted reduced A of dimension 125 with in-core refinement. Isotropic polarizability for W= 0.000000 23.73 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 -- -14.41343 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65293 0.65295 0.66862 0.78872 0.80134 Alpha virt. eigenvalues -- 0.80134 0.88738 0.95654 0.95655 0.99941 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44148 1.54900 1.54903 Alpha virt. eigenvalues -- 1.66068 1.76069 1.76069 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18093 2.18093 2.27029 2.27031 2.29435 Alpha virt. eigenvalues -- 2.44307 2.44312 2.44797 2.69150 2.69151 Alpha virt. eigenvalues -- 2.72446 2.90643 2.90644 3.04018 3.16341 Alpha virt. eigenvalues -- 3.21875 3.21876 3.40166 3.40168 3.63708 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766722 -0.020035 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020035 0.766705 -0.020039 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020039 0.766698 -0.001439 0.003399 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418972 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003399 -0.021357 0.418959 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418966 7 N -0.027552 -0.027547 -0.027541 0.338485 0.338490 0.338487 8 B 0.417341 0.417344 0.417344 -0.017536 -0.017533 -0.017535 7 8 1 H -0.027552 0.417341 2 H -0.027547 0.417344 3 H -0.027541 0.417344 4 H 0.338485 -0.017536 5 H 0.338490 -0.017533 6 H 0.338487 -0.017535 7 N 6.475912 0.182849 8 B 0.182849 3.582109 Mulliken atomic charges: 1 1 H -0.116962 2 H -0.116950 3 H -0.116946 4 H 0.302271 5 H 0.302277 6 H 0.302275 7 N -0.591582 8 B 0.035616 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315241 8 B -0.315241 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.235387 2 H -0.235413 3 H -0.235372 4 H 0.180599 5 H 0.180602 6 H 0.180601 7 N -0.363345 8 B 0.527716 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 0.178457 8 B -0.178457 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0154 Y= -0.2903 Z= -5.5575 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5765 ZZ= -16.1069 XY= 0.0000 XZ= -0.0016 YZ= -0.0278 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1763 ZZ= -0.3540 XY= 0.0000 XZ= -0.0016 YZ= -0.0278 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7915 YYY= -2.6797 ZZZ= -18.3843 XYY= 0.7000 XXY= 0.9926 XXZ= -8.1696 XZZ= -0.0035 YZZ= -0.1179 YYZ= -8.0098 XYZ= -0.0408 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2931 YYYY= -34.3486 ZZZZ= -106.5257 XXXY= 0.0078 XXXZ= 0.2577 YYYX= -0.0588 YYYZ= -1.1999 ZZZX= -0.1025 ZZZY= -1.8775 XXYY= -11.5399 XXZZ= -23.4197 YYZZ= -23.5933 XXYZ= -1.3242 YYXZ= -0.3864 ZZXY= 0.0394 N-N= 4.043505589635D+01 E-N=-2.729566834335D+02 KE= 8.236640909319D+01 Exact polarizability: 24.111 -0.001 24.108 -0.004 -0.060 22.957 Approx polarizability: 31.244 -0.001 31.231 -0.014 -0.256 26.356 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 --- -0.0012 -0.0006 -0.0004 20.2370 23.3829 32.6010 Low frequencies --- 265.1966 632.2316 639.5001 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 -- 265.1950 632.2316 639.5001 Red. masses -- 1.0078 4.9983 1.0452 Frc consts -- 0.0418 1.1771 0.2518 IR Inten -- 0.0000 14.0149 3.5431 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.34 0.02 -0.03 0.00 -0.29 -0.11 -0.01 0.41 2 1 0.36 0.06 0.00 0.01 -0.05 -0.29 -0.15 -0.02 -0.03 3 1 -0.23 0.28 -0.01 0.03 0.01 -0.28 -0.13 -0.01 -0.38 4 1 -0.16 -0.42 0.02 0.00 0.02 0.36 -0.18 0.00 0.53 5 1 -0.28 0.35 -0.02 0.00 0.02 0.37 -0.19 -0.02 -0.48 6 1 0.44 0.07 0.00 0.00 0.02 0.35 -0.21 -0.02 -0.04 7 7 0.00 0.00 0.00 0.00 0.02 0.36 0.05 0.00 0.00 8 5 0.00 0.00 0.00 0.00 -0.03 -0.48 0.03 0.00 0.00 4 5 6 A A A Frequencies -- 640.3576 1069.4258 1069.7491 Red. masses -- 1.0452 1.3344 1.3348 Frc consts -- 0.2525 0.8992 0.9000 IR Inten -- 3.5510 40.4869 40.5459 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.16 -0.19 0.07 0.07 -0.46 -0.02 -0.15 -0.43 2 1 0.01 -0.08 0.46 0.16 0.03 -0.16 0.05 0.00 0.61 3 1 0.03 -0.15 -0.25 0.06 0.02 0.60 0.09 -0.14 -0.17 4 1 0.00 -0.22 -0.24 -0.08 -0.05 0.32 -0.01 0.12 0.31 5 1 0.03 -0.22 -0.32 -0.07 -0.04 -0.43 -0.06 0.11 0.12 6 1 0.01 -0.14 0.59 -0.12 -0.03 0.11 -0.04 0.04 -0.44 7 7 0.00 0.05 0.00 0.10 0.04 0.00 0.04 -0.10 0.00 8 5 0.00 0.03 0.00 -0.12 -0.05 0.00 -0.05 0.12 -0.01 7 8 9 A A A Frequencies -- 1196.7325 1203.7805 1203.9942 Red. masses -- 1.1452 1.0608 1.0609 Frc consts -- 0.9663 0.9057 0.9061 IR Inten -- 108.7894 3.4789 3.5797 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.09 0.55 0.25 0.70 -0.01 -0.15 -0.02 0.27 2 1 0.05 -0.14 0.55 0.46 -0.02 0.23 0.58 0.17 -0.19 3 1 0.15 0.12 0.54 -0.29 0.14 -0.26 0.39 -0.58 -0.10 4 1 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 0.01 0.01 6 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.01 7 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 8 5 0.00 0.00 -0.11 -0.03 -0.06 0.00 -0.06 0.03 0.00 10 11 12 A A A Frequencies -- 1329.5774 1675.9465 1676.2675 Red. masses -- 1.1791 1.0556 1.0555 Frc consts -- 1.2281 1.7468 1.7475 IR Inten -- 113.7262 27.5592 27.5484 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 2 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 3 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 4 1 -0.20 0.10 0.53 0.22 0.69 0.04 0.20 0.11 -0.28 5 1 0.17 0.16 0.52 -0.24 0.05 -0.28 -0.42 0.59 0.05 6 1 0.04 -0.18 0.54 0.54 -0.01 0.20 -0.51 -0.18 0.21 7 7 0.00 -0.01 -0.11 -0.04 -0.05 0.00 0.05 -0.04 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 -- 2470.3823 2530.2346 2530.3348 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2156 4.2160 IR Inten -- 67.2142 231.3944 231.3290 Atom AN X Y Z X Y Z X Y Z 1 1 0.52 -0.19 0.16 0.73 -0.27 0.23 0.01 -0.02 0.01 2 1 -0.09 0.56 0.12 0.05 -0.41 -0.09 -0.11 0.67 0.15 3 1 -0.43 -0.34 0.17 0.28 0.24 -0.12 0.54 0.42 -0.21 4 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 -0.10 0.04 0.00 -0.04 -0.10 0.01 16 17 18 A A A Frequencies -- 3462.4979 3579.3946 3579.4140 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2544 8.2438 8.2440 IR Inten -- 2.5122 27.9269 27.9262 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 0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.51 -0.19 0.19 0.61 -0.23 0.26 0.36 -0.12 0.15 5 1 -0.43 -0.34 0.20 0.51 0.41 -0.27 -0.31 -0.22 0.16 6 1 -0.09 0.55 0.15 -0.02 0.00 0.00 0.12 -0.77 -0.24 7 7 0.00 0.00 -0.04 -0.08 -0.01 0.00 -0.01 0.08 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56497 103.13195 103.13199 X 0.00273 0.00000 1.00000 Y 0.05215 0.99864 -0.00015 Z 0.99864 -0.05215 -0.00273 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52591 0.83983 0.83983 Rotational constants (GHZ): 73.46809 17.49934 17.49933 Zero-point vibrational energy 183955.8 (Joules/Mol) 43.96650 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 381.56 909.64 920.10 921.33 1538.66 (Kelvin) 1539.13 1721.83 1731.97 1732.28 1912.96 2411.31 2411.77 3554.32 3640.44 3640.58 4981.76 5149.94 5149.97 Zero-point correction= 0.070065 (Hartree/Particle) Thermal correction to Energy= 0.073906 Thermal correction to Enthalpy= 0.074850 Thermal correction to Gibbs Free Energy= 0.046567 Sum of electronic and zero-point Energies= -83.154625 Sum of electronic and thermal Energies= -83.150784 Sum of electronic and thermal Enthalpies= -83.149840 Sum of electronic and thermal Free Energies= -83.178123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.377 12.004 59.526 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.599 6.043 3.097 Vibration 1 0.671 1.737 1.627 Q Log10(Q) Ln(Q) Total Bot 0.380675D-21 -21.419445 -49.320096 Total V=0 0.642963D+11 10.808186 24.886768 Vib (Bot) 0.966971D-32 -32.014587 -73.716310 Vib (Bot) 1 0.730525D+00 -0.136365 -0.313992 Vib (V=0) 0.163322D+01 0.213045 0.490554 Vib (V=0) 1 0.138525D+01 0.141528 0.325880 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578626D+04 3.762398 8.663241 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000025694 -0.000042358 0.000107753 2 1 0.000033988 0.000107047 -0.000026669 3 1 0.000044921 -0.000079366 -0.000084264 4 1 -0.000045525 0.000035105 -0.000093782 5 1 -0.000049742 0.000067454 0.000066029 6 1 -0.000042296 -0.000091849 0.000018801 7 7 0.000028693 -0.000010994 0.000019947 8 5 0.000004268 0.000014962 -0.000007814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107753 RMS 0.000057197 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 --- 0.00268 0.01761 0.01765 0.04248 0.05834 Eigenvalues --- 0.05838 0.08908 0.08910 0.12360 0.14020 Eigenvalues --- 0.14025 0.19808 0.30428 0.50803 0.50810 Eigenvalues --- 0.61173 0.94696 0.94704 Angle between quadratic step and forces= 43.37 degrees. Linear search not attempted -- first point. TrRot= 0.000009 0.000006 0.000000 -0.000001 -0.000004 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34641 0.00003 0.00000 0.00024 0.00026 -2.34616 Y1 0.68310 -0.00004 0.00000 -0.00035 -0.00034 0.68276 Z1 -2.10483 0.00011 0.00000 0.00044 0.00043 -2.10440 X2 -2.34654 0.00003 0.00000 0.00049 0.00050 -2.34605 Y2 -2.16436 0.00011 0.00000 0.00052 0.00053 -2.16383 Z2 0.46077 -0.00003 0.00000 -0.00011 -0.00012 0.46065 X3 -2.34671 0.00004 0.00000 0.00066 0.00066 -2.34604 Y3 1.48123 -0.00008 0.00000 -0.00031 -0.00030 1.48093 Z3 1.64392 -0.00008 0.00000 -0.00040 -0.00041 1.64351 X4 2.07255 -0.00005 0.00000 -0.00059 -0.00059 2.07196 Y4 -0.55457 0.00004 0.00000 0.00000 0.00000 -0.55457 Z4 1.70897 -0.00009 0.00000 -0.00014 -0.00013 1.70884 X5 2.07271 -0.00005 0.00000 -0.00056 -0.00055 2.07216 Y5 -1.20265 0.00007 0.00000 0.00021 0.00022 -1.20244 Z5 -1.33472 0.00007 0.00000 0.00007 0.00008 -1.33464 X6 2.07260 -0.00004 0.00000 -0.00047 -0.00046 2.07214 Y6 1.75730 -0.00009 0.00000 -0.00017 -0.00016 1.75713 Z6 -0.37410 0.00002 0.00000 0.00017 0.00018 -0.37392 X7 1.38190 0.00003 0.00000 -0.00033 -0.00033 1.38157 Y7 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 Z7 0.00001 0.00002 0.00000 0.00004 0.00004 0.00005 X8 -1.77029 0.00000 0.00000 0.00050 0.00051 -1.76978 Y8 -0.00001 0.00001 0.00000 0.00004 0.00005 0.00004 Z8 -0.00001 -0.00001 0.00000 -0.00005 -0.00006 -0.00007 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000663 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-1.757863D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP86|Freq|RB3LYP|6-31G(d,p)|B1H6N1|MF2310|25-Feb-2013|0 ||# freq b3lyp/6-31g(d,p) geom=connectivity||Title Card Required||0,1| H,-1.241668,0.361482,-1.113827|H,-1.241737,-1.14533,0.243829|H,-1.2418 23,0.783833,0.869926|H,1.096745,-0.293467,0.904349|H,1.096833,-0.63641 7,-0.706303|H,1.096773,0.929921,-0.197964|N,0.731268,-0.000001,0.00000 3|B,-0.936799,-0.000003,-0.000006||Version=EM64W-G09RevC.01|State=1-A| HF=-83.2246899|RMSD=4.024e-009|RMSF=5.720e-005|ZeroPoint=0.0700651|The rmal=0.0739057|Dipole=2.1894689,0.0000239,0.0000709|DipoleDeriv=-0.196 4232,-0.0042434,0.0132254,0.0271928,-0.1332019,0.088288,-0.0837114,0.0 883075,-0.376537,-0.1964526,0.013575,-0.0028984,-0.0860878,-0.3921597, 0.0612649,0.018342,0.0612478,-0.1176267,-0.1964468,-0.0092579,-0.01028 01,0.0589169,-0.2392363,-0.14948,0.065386,-0.1494661,-0.2704324,0.1660 589,0.0186903,-0.057584,0.0115012,0.200785,0.0093537,-0.0354233,0.0093 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02512,0.39518526||-0.00002569,0.00004236,-0.00010775,-0.00003399,-0.00 010705,0.00002667,-0.00004492,0.00007937,0.00008426,0.00004553,-0.0000 3511,0.00009378,0.00004974,-0.00006745,-0.00006603,0.00004230,0.000091 85,-0.00001880,-0.00002869,0.00001099,-0.00001995,-0.00000427,-0.00001 496,0.00000781|||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 16:43:23 2013.