Entering Link 1 = C:\G09W\l1.exe PID= 1156. 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 22-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\lm2510\Third Year Computing Labs\Week 1\NH3BH3\lm2510_Nh3B h3_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 0.36111 -1.11395 H -1.24174 -1.14525 0.24421 H -1.24182 0.78412 0.86967 H 1.09675 -0.29317 0.90445 H 1.09683 -0.63665 -0.70609 H 1.09677 0.92986 -0.19827 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 0.361114 -1.113946 2 1 0 -1.241737 -1.145250 0.244207 3 1 0 -1.241823 0.784120 0.869667 4 1 0 1.096745 -0.293168 0.904446 5 1 0 1.096833 -0.636650 -0.706092 6 1 0 1.096773 0.929855 -0.198271 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 1.646758 0.000000 6 H 2.574924 3.157606 2.575027 1.646745 1.646760 7 N 2.294289 2.294336 2.294395 1.018596 1.018592 8 B 1.210047 1.210049 1.210049 2.244834 2.244891 6 7 8 6 H 0.000000 7 N 1.018596 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 1.096091 -0.353156 1.259716 2 1 0 -0.176799 1.223725 1.176599 3 1 0 -0.907844 -0.665156 1.283229 4 1 0 -0.890221 0.281822 -1.111261 5 1 0 0.736819 0.535178 -1.130316 6 1 0 0.143271 -0.998454 -1.043750 7 7 0 -0.002236 -0.040319 -0.730152 8 5 0 0.002867 0.051656 0.935370 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4681144 17.4993426 17.4993347 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 40.4350611067 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) = -83.2246898467 A.U. after 11 cycles Convg = 0.3924D-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 1.05D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.55D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.22D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 5.83D-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 3.21877 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 6.475911 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 0.315242 8 B -0.315242 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.235388 2 H -0.235412 3 H -0.235372 4 H 0.180599 5 H 0.180602 6 H 0.180601 7 N -0.363344 8 B 0.527714 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 0.178458 8 B -0.178458 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0172 Y= -0.3069 Z= -5.5566 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5767 ZZ= -16.1067 XY= 0.0000 XZ= -0.0018 YZ= -0.0294 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1761 ZZ= -0.3539 XY= 0.0000 XZ= -0.0018 YZ= -0.0294 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7880 YYY= -2.7574 ZZZ= -18.3832 XYY= 0.6857 XXY= 0.9739 XXZ= -8.1726 XZZ= -0.0039 YZZ= -0.1250 YYZ= -8.0022 XYZ= -0.0427 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2928 YYYY= -34.3630 ZZZZ= -106.5024 XXXY= 0.0069 XXXZ= 0.2404 YYYX= -0.0618 YYYZ= -1.3061 ZZZX= -0.1146 ZZZY= -1.9844 XXYY= -11.5484 XXZZ= -23.4116 YYZZ= -23.5975 XXYZ= -1.3625 YYXZ= -0.3843 ZZXY= 0.0411 N-N= 4.043506110670D+01 E-N=-2.729566948459D+02 KE= 8.236641121688D+01 Exact polarizability: 24.111 -0.001 24.107 -0.004 -0.064 22.957 Approx polarizability: 31.244 -0.001 31.229 -0.016 -0.270 26.357 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 -0.0011 -0.0009 20.0767 22.9834 33.1523 Low frequencies --- 265.2464 632.2263 639.5172 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 -- 265.2447 632.2262 639.5172 Red. masses -- 1.0078 4.9986 1.0452 Frc consts -- 0.0418 1.1772 0.2519 IR Inten -- 0.0000 14.0167 3.5419 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 0.00 0.42 2 1 0.36 0.06 0.00 0.01 -0.05 -0.29 -0.15 -0.01 -0.05 3 1 -0.23 0.28 -0.02 0.03 0.01 -0.28 -0.13 0.00 -0.37 4 1 -0.16 -0.42 0.02 0.00 0.02 0.36 -0.18 0.01 0.54 5 1 -0.28 0.35 -0.02 0.00 0.02 0.37 -0.19 -0.01 -0.47 6 1 0.44 0.07 0.00 0.00 0.02 0.35 -0.21 -0.02 -0.07 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 -- 640.3350 1069.4275 1069.7378 Red. masses -- 1.0452 1.3344 1.3347 Frc consts -- 0.2525 0.8992 0.8999 IR Inten -- 3.5511 40.4900 40.5424 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.16 -0.17 0.07 0.07 -0.48 -0.02 -0.15 -0.41 2 1 0.00 -0.08 0.46 0.16 0.03 -0.13 0.04 0.00 0.62 3 1 0.03 -0.15 -0.27 0.06 0.01 0.60 0.09 -0.14 -0.20 4 1 -0.01 -0.22 -0.22 -0.08 -0.04 0.34 -0.01 0.12 0.29 5 1 0.02 -0.22 -0.34 -0.08 -0.03 -0.42 -0.06 0.12 0.14 6 1 0.00 -0.14 0.59 -0.12 -0.03 0.09 -0.04 0.04 -0.44 7 7 0.00 0.05 0.00 0.10 0.04 0.00 0.04 -0.10 0.01 8 5 0.00 0.03 0.00 -0.13 -0.05 0.00 -0.05 0.13 -0.01 7 8 9 A A A Frequencies -- 1196.7173 1203.7744 1204.0028 Red. masses -- 1.1452 1.0608 1.0610 Frc consts -- 0.9663 0.9057 0.9062 IR Inten -- 108.7730 3.4808 3.5965 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.09 0.55 0.25 0.70 0.00 -0.16 -0.04 0.27 2 1 0.05 -0.14 0.55 0.47 -0.02 0.22 0.57 0.17 -0.20 3 1 0.15 0.12 0.54 -0.27 0.13 -0.27 0.39 -0.58 -0.09 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 -0.01 -0.11 -0.04 -0.06 0.00 -0.06 0.04 0.00 10 11 12 A A A Frequencies -- 1329.5719 1675.9421 1676.2896 Red. masses -- 1.1791 1.0556 1.0555 Frc consts -- 1.2281 1.7468 1.7475 IR Inten -- 113.7232 27.5592 27.5487 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 0.11 0.53 0.23 0.69 0.03 0.20 0.11 -0.28 5 1 0.17 0.16 0.52 -0.24 0.05 -0.28 -0.42 0.59 0.04 6 1 0.03 -0.18 0.54 0.54 -0.01 0.20 -0.51 -0.17 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 -- 2470.3805 2530.2354 2530.3342 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2156 4.2160 IR Inten -- 67.2127 231.4003 231.3232 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 0.05 -0.03 0.02 2 1 -0.09 0.56 0.12 0.06 -0.45 -0.10 -0.11 0.65 0.14 3 1 -0.43 -0.34 0.17 0.25 0.22 -0.11 0.55 0.43 -0.22 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 -0.09 0.05 0.00 -0.05 -0.09 0.01 16 17 18 A A A Frequencies -- 3462.5013 3579.3996 3579.4176 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2544 8.2439 8.2439 IR Inten -- 2.5121 27.9268 27.9266 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.51 -0.19 0.19 0.68 -0.25 0.28 0.21 -0.06 0.08 5 1 -0.43 -0.33 0.20 0.42 0.34 -0.23 -0.42 -0.31 0.21 6 1 -0.08 0.55 0.15 0.01 -0.19 -0.06 0.12 -0.75 -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 -- 24.56496 103.13194 103.13199 X 0.00306 0.00000 1.00000 Y 0.05514 0.99848 -0.00017 Z 0.99847 -0.05514 -0.00305 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52591 0.83983 0.83983 Rotational constants (GHZ): 73.46811 17.49934 17.49933 Zero-point vibrational energy 183956.1 (Joules/Mol) 43.96656 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 381.63 909.63 920.12 921.30 1538.67 (Kelvin) 1539.11 1721.81 1731.96 1732.29 1912.95 2411.30 2411.80 3554.32 3640.44 3640.58 4981.76 5149.95 5149.98 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= 0.046568 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= -83.178122 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.377 12.004 59.525 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 3.096 Vibration 1 0.671 1.737 1.627 Q Log10(Q) Ln(Q) Total Bot 0.380605D-21 -21.419525 -49.320280 Total V=0 0.642906D+11 10.808147 24.886679 Vib (Bot) 0.966793D-32 -32.014666 -73.716494 Vib (Bot) 1 0.730369D+00 -0.136457 -0.314205 Vib (V=0) 0.163308D+01 0.213006 0.490465 Vib (V=0) 1 0.138512D+01 0.141488 0.325788 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 0.000025722 -0.000042206 0.000107520 2 1 0.000033669 0.000107367 -0.000026795 3 1 0.000045112 -0.000079258 -0.000084048 4 1 -0.000045550 0.000034892 -0.000093748 5 1 -0.000049632 0.000067066 0.000065637 6 1 -0.000041801 -0.000091505 0.000018736 7 7 0.000028035 -0.000011095 0.000020158 8 5 0.000004444 0.000014739 -0.000007459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107520 RMS 0.000057079 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 0.30427 0.50803 0.50810 Eigenvalues --- 0.61172 0.94696 0.94704 Angle between quadratic step and forces= 43.34 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 0.68241 -0.00004 0.00000 -0.00035 -0.00034 0.68206 Z1 -2.10505 0.00011 0.00000 0.00044 0.00043 -2.10463 X2 -2.34654 0.00003 0.00000 0.00049 0.00049 -2.34605 Y2 -2.16421 0.00011 0.00000 0.00053 0.00054 -2.16367 Z2 0.46148 -0.00003 0.00000 -0.00011 -0.00012 0.46136 X3 -2.34671 0.00005 0.00000 0.00066 0.00067 -2.34604 Y3 1.48177 -0.00008 0.00000 -0.00031 -0.00030 1.48147 Z3 1.64343 -0.00008 0.00000 -0.00040 -0.00041 1.64302 X4 2.07255 -0.00005 0.00000 -0.00059 -0.00059 2.07195 Y4 -0.55401 0.00003 0.00000 0.00000 0.00000 -0.55401 Z4 1.70916 -0.00009 0.00000 -0.00014 -0.00013 1.70902 X5 2.07271 -0.00005 0.00000 -0.00056 -0.00055 2.07216 Y5 -1.20309 0.00007 0.00000 0.00021 0.00022 -1.20288 Z5 -1.33432 0.00007 0.00000 0.00007 0.00008 -1.33425 X6 2.07260 -0.00004 0.00000 -0.00047 -0.00045 2.07215 Y6 1.75717 -0.00009 0.00000 -0.00016 -0.00016 1.75701 Z6 -0.37468 0.00002 0.00000 0.00017 0.00018 -0.37450 X7 1.38190 0.00003 0.00000 -0.00034 -0.00033 1.38157 Y7 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.000666 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-1.755015D-07 Optimization completed. -- Stationary point found. 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,0.00002351,0.39518716||-0.00002572,0.00004221,-0.00010752,-0.00003367 ,-0.00010737,0.00002680,-0.00004511,0.00007926,0.00008405,0.00004555,- 0.00003489,0.00009375,0.00004963,-0.00006707,-0.00006564,0.00004180,0. 00009151,-0.00001874,-0.00002804,0.00001110,-0.00002016,-0.00000444,-0 .00001474,0.00000746|||@ A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 17:37:49 2012.