Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5892. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Jan-2014 ****************************************** %chk=\\ic.ac.uk\homes\yh2711\Desktop\liz\NH3-BH3\Freq\nh3bh3-Freq.chk Default route: MaxDisk=10GB ------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine ------------------------------------------------------- 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=2,38=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-Freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.82336 -0.47536 -1.09687 H 0. 0.95073 -1.09687 H 0.82336 -0.47536 -1.09687 H 1.0141 0.58549 1.24186 H -1.0141 0.58549 1.24186 H 0. -1.17098 1.24186 N 0. 0. -0.73127 B 0. 0. 0.93678 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 -0.823356 -0.475365 -1.096868 2 1 0 0.000000 0.950730 -1.096868 3 1 0 0.823356 -0.475365 -1.096868 4 1 0 1.014096 0.585489 1.241864 5 1 0 -1.014096 0.585489 1.241864 6 1 0 0.000000 -1.170977 1.241864 7 7 0 0.000000 0.000000 -0.731268 8 5 0 0.000000 0.000000 0.936783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646712 0.000000 3 H 1.646712 1.646712 0.000000 4 H 3.157738 2.575162 2.575162 0.000000 5 H 2.575162 2.575162 3.157738 2.028192 0.000000 6 H 2.575162 3.157738 2.575162 2.028192 2.028192 7 N 1.018602 1.018602 1.018602 2.294436 2.294436 8 B 2.244911 2.244911 2.244911 1.210067 1.210067 6 7 8 6 H 0.000000 7 N 2.294436 0.000000 8 B 1.210067 1.668051 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950730 1.096870 2 1 0 -0.823356 -0.475365 1.096870 3 1 0 0.823356 -0.475365 1.096870 4 1 0 0.000000 -1.170977 -1.241863 5 1 0 -1.014096 0.585489 -1.241863 6 1 0 1.014096 0.585489 -1.241863 7 7 0 0.000000 0.000000 0.731270 8 5 0 0.000000 0.000000 -0.936782 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4708502 17.4987237 17.4987237 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4346322109 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246888809 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -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 symmetry-blocked form, NReq=2563751. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.99D-06 7.32D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.69D-09 3.39D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.74D-12 6.91D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.48D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 84 with 15 vectors. Isotropic polarizability for W= 0.000000 23.73 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41344 -6.67466 -0.94740 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34684 -0.26698 -0.26698 Alpha virt. eigenvalues -- 0.02811 0.10580 0.10580 0.18569 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45501 0.45501 0.47855 Alpha virt. eigenvalues -- 0.65295 0.65295 0.66862 0.78873 0.80132 Alpha virt. eigenvalues -- 0.80132 0.88736 0.95653 0.95653 0.99942 Alpha virt. eigenvalues -- 1.18499 1.18499 1.44145 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66064 1.76072 1.76072 2.00518 2.08659 Alpha virt. eigenvalues -- 2.18095 2.18095 2.27022 2.27022 2.29432 Alpha virt. eigenvalues -- 2.44304 2.44304 2.44808 2.69150 2.69150 Alpha virt. eigenvalues -- 2.72457 2.90638 2.90638 3.04013 3.16334 Alpha virt. eigenvalues -- 3.21876 3.21876 3.40165 3.40165 3.63708 Alpha virt. eigenvalues -- 4.11332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418977 -0.021360 -0.021360 0.003399 -0.001439 -0.001439 2 H -0.021360 0.418977 -0.021360 -0.001439 -0.001439 0.003399 3 H -0.021360 -0.021360 0.418977 -0.001439 0.003399 -0.001439 4 H 0.003399 -0.001439 -0.001439 0.766703 -0.020039 -0.020039 5 H -0.001439 -0.001439 0.003399 -0.020039 0.766703 -0.020039 6 H -0.001439 0.003399 -0.001439 -0.020039 -0.020039 0.766703 7 N 0.338484 0.338484 0.338484 -0.027538 -0.027538 -0.027538 8 B -0.017534 -0.017534 -0.017534 0.417340 0.417340 0.417340 7 8 1 H 0.338484 -0.017534 2 H 0.338484 -0.017534 3 H 0.338484 -0.017534 4 H -0.027538 0.417340 5 H -0.027538 0.417340 6 H -0.027538 0.417340 7 N 6.475893 0.182849 8 B 0.182849 3.582119 Mulliken charges: 1 1 H 0.302271 2 H 0.302271 3 H 0.302271 4 H -0.116949 5 H -0.116949 6 H -0.116949 7 N -0.591580 8 B 0.035613 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315235 8 B -0.315235 APT charges: 1 1 H 0.180582 2 H 0.180582 3 H 0.180582 4 H -0.235384 5 H -0.235386 6 H -0.235386 7 N -0.363276 8 B 0.527690 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178469 8 B -0.178466 Electronic spatial extent (au): = 117.9570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5657 Tot= 5.5657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5754 YY= -15.5754 ZZ= -16.1078 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1775 YY= 0.1775 ZZ= -0.3549 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5917 ZZZ= 18.3964 XYY= 0.0000 XXY= -1.5917 XXZ= 8.1090 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1090 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2967 YYYY= -34.2967 ZZZZ= -106.7277 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4322 XXZZ= -23.5242 YYZZ= -23.5242 XXYZ= -0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043463221087D+01 E-N=-2.729557013823D+02 KE= 8.236630754574D+01 Symmetry A' KE= 7.822403388928D+01 Symmetry A" KE= 4.142273656462D+00 Exact polarizability: 24.110 0.000 24.110 0.000 0.000 22.955 Approx polarizability: 31.244 0.000 31.244 0.000 0.000 26.344 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0246 -0.0032 -0.0011 17.6808 17.6833 37.1786 Low frequencies --- 265.6718 632.2168 639.3347 Diagonal vibrational polarizability: 2.5473611 2.5473644 5.0238992 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 A2 A1 E Frequencies -- 265.6715 632.2168 639.3347 Red. masses -- 1.0078 5.0002 1.0452 Frc consts -- 0.0419 1.1775 0.2517 IR Inten -- 0.0000 14.0205 3.5553 Atom AN X Y Z X Y Z X Y Z 1 1 -0.45 0.00 0.00 0.00 0.00 0.36 -0.21 0.00 0.00 2 1 0.22 -0.39 0.00 0.00 0.00 0.36 -0.18 0.02 -0.51 3 1 0.22 0.39 0.00 0.00 0.00 0.36 -0.18 -0.02 0.51 4 1 -0.36 0.00 0.00 0.00 -0.03 -0.29 -0.15 0.00 0.00 5 1 0.18 0.32 0.00 -0.03 0.02 -0.29 -0.12 -0.02 0.40 6 1 0.18 -0.32 0.00 0.03 0.02 -0.29 -0.12 0.02 -0.40 7 7 0.00 0.00 0.00 0.00 0.00 0.36 0.05 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.03 0.00 0.00 4 5 6 E E E Frequencies -- 639.3349 1069.3226 1069.3228 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8991 0.8991 IR Inten -- 3.5560 40.5059 40.5051 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.17 0.59 -0.13 0.00 0.00 0.00 0.07 -0.45 2 1 0.02 -0.20 -0.29 -0.08 0.03 -0.39 -0.03 0.11 0.22 3 1 -0.02 -0.20 -0.29 -0.08 -0.03 0.39 0.03 0.11 0.22 4 1 0.00 -0.11 0.46 0.17 0.00 0.00 0.00 -0.04 0.63 5 1 -0.02 -0.14 -0.23 0.07 0.06 -0.55 -0.06 -0.14 -0.31 6 1 0.02 -0.14 -0.23 0.07 -0.06 0.55 0.06 -0.14 -0.31 7 7 0.00 0.05 0.00 0.11 0.00 0.00 0.00 -0.11 0.00 8 5 0.00 0.03 0.00 -0.14 0.00 0.00 0.00 0.14 0.00 7 8 9 A1 E E Frequencies -- 1196.4947 1203.7994 1203.7995 Red. masses -- 1.1452 1.0609 1.0609 Frc consts -- 0.9659 0.9058 0.9058 IR Inten -- 109.0376 3.4975 3.4977 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 2 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 3 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 4 1 0.00 -0.17 0.55 0.75 0.00 0.00 0.00 -0.13 0.28 5 1 -0.15 0.09 0.55 0.09 0.38 0.24 0.38 0.53 -0.14 6 1 0.15 0.09 0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 10 11 12 A1 E E Frequencies -- 1329.4539 1676.2267 1676.2267 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2279 1.7474 1.7474 IR Inten -- 113.4957 27.5509 27.5505 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 2 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 3 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 4 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 7 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A1 E E Frequencies -- 2470.1999 2530.1005 2530.1009 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6736 4.2152 4.2152 IR Inten -- 67.2303 231.3359 231.3301 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 0.00 -0.01 0.01 2 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 4 1 0.00 0.56 0.15 -0.02 0.00 0.00 0.00 0.78 0.22 5 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 6 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -0.11 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 0.00 0.00 0.00 -0.10 0.00 16 17 18 A1 E E Frequencies -- 3462.7146 3579.6141 3579.6141 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2554 8.2448 8.2448 IR Inten -- 2.5084 27.9132 27.9136 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 2 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 3 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 0.57 -0.34 0.25 4 1 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.01 0.00 0.00 7 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 0.00 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 -- 24.56404 103.13559 103.13559 X 0.00000 0.89406 -0.44795 Y 0.00000 0.44795 0.89406 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52604 0.83981 0.83981 Rotational constants (GHZ): 73.47085 17.49872 17.49872 Zero-point vibrational energy 183947.1 (Joules/Mol) 43.96440 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.24 909.62 919.86 919.86 1538.51 (Kelvin) 1538.52 1721.49 1732.00 1732.00 1912.79 2411.71 2411.71 3554.06 3640.25 3640.25 4982.07 5150.26 5150.26 Zero-point correction= 0.070062 (Hartree/Particle) Thermal correction to Energy= 0.073902 Thermal correction to Enthalpy= 0.074847 Thermal correction to Gibbs Free Energy= 0.047602 Sum of electronic and zero-point Energies= -83.154627 Sum of electronic and thermal Energies= -83.150786 Sum of electronic and thermal Enthalpies= -83.149842 Sum of electronic and thermal Free Energies= -83.177087 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.374 12.007 57.341 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.597 6.045 3.095 Vibration 1 0.671 1.736 1.624 Q Log10(Q) Ln(Q) Total Bot 0.127269D-21 -21.895276 -50.415736 Total V=0 0.214199D+11 10.330818 23.787587 Vib (Bot) 0.969833D-32 -32.013303 -73.713354 Vib (Bot) 1 0.729040D+00 -0.137249 -0.316027 Vib (V=0) 0.163227D+01 0.212791 0.489969 Vib (V=0) 1 0.138402D+01 0.141144 0.324995 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192878D+04 3.285284 7.564645 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000078298 0.000045205 0.000058670 2 1 0.000000000 -0.000090411 0.000058670 3 1 -0.000078298 0.000045205 0.000058670 4 1 -0.000106540 -0.000061511 -0.000054042 5 1 0.000106540 -0.000061511 -0.000054042 6 1 0.000000000 0.000123021 -0.000054042 7 7 0.000000000 0.000000000 -0.000064904 8 5 0.000000000 0.000000000 0.000051022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123021 RMS 0.000063189 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 --- 0.00269 0.01760 0.01760 0.04247 0.05835 Eigenvalues --- 0.05835 0.08908 0.08908 0.12357 0.14023 Eigenvalues --- 0.14023 0.19805 0.30423 0.50799 0.50799 Eigenvalues --- 0.61181 0.94706 0.94706 Angle between quadratic step and forces= 48.60 degrees. ClnCor: largest displacement from symmetrization is 1.26D-09 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.48D-16 for atom 2. TrRot= 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.55592 0.00008 0.00000 0.00009 0.00009 -1.55583 Y1 -0.89831 0.00005 0.00000 0.00005 0.00005 -0.89826 Z1 -2.07278 0.00006 0.00000 0.00073 0.00073 -2.07205 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.79662 -0.00009 0.00000 -0.00010 -0.00010 1.79652 Z2 -2.07278 0.00006 0.00000 0.00073 0.00073 -2.07205 X3 1.55592 -0.00008 0.00000 -0.00009 -0.00009 1.55583 Y3 -0.89831 0.00005 0.00000 0.00005 0.00005 -0.89826 Z3 -2.07278 0.00006 0.00000 0.00073 0.00073 -2.07205 X4 1.91636 -0.00011 0.00000 -0.00042 -0.00042 1.91594 Y4 1.10641 -0.00006 0.00000 -0.00024 -0.00024 1.10617 Z4 2.34678 -0.00005 0.00000 -0.00071 -0.00071 2.34607 X5 -1.91636 0.00011 0.00000 0.00042 0.00042 -1.91594 Y5 1.10641 -0.00006 0.00000 -0.00024 -0.00024 1.10617 Z5 2.34678 -0.00005 0.00000 -0.00071 -0.00071 2.34607 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -2.21283 0.00012 0.00000 0.00049 0.00049 -2.21234 Z6 2.34678 -0.00005 0.00000 -0.00071 -0.00071 2.34607 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -1.38190 -0.00006 0.00000 0.00029 0.00029 -1.38160 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 1.77026 0.00005 0.00000 -0.00036 -0.00036 1.76990 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000732 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-2.067408D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 16:39:41 2014.