Entering Link 1 = C:\G09W\l1.exe PID= 5872. 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 23-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\leb09\lab year 3\3rdyearcomplab\AMONIABORANE_FREQ_LUCYB.ch k --------------------------------------------- # freq hf/6-31g(d,p) nosymm geom=connectivity --------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4,31=1/2; 11/6=3,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------- amoniaborane 613g freq ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0. 0. -0.95345 H 1.16412 0.1225 -1.25363 H -0.47597 -1.06941 -1.25363 N 0. 0. 0.73403 H 0.55157 -0.75896 1.08771 H 0.3815 0.85715 1.08771 H -0.68815 0.94691 -1.25363 H -0.93307 -0.09819 1.08771 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 5 0 0.000000 0.000000 -0.953452 2 1 0 1.164124 0.122501 -1.253632 3 1 0 -0.475973 -1.069411 -1.253632 4 7 0 0.000000 0.000000 0.734031 5 1 0 0.551565 -0.758964 1.087713 6 1 0 0.381499 0.857152 1.087713 7 1 0 -0.688151 0.946911 -1.253632 8 1 0 -0.933065 -0.098188 1.087713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.208428 0.000000 3 H 1.208428 2.027455 0.000000 4 N 1.687483 2.306728 2.306728 0.000000 5 H 2.246465 2.575676 2.575676 1.002667 0.000000 6 H 2.246465 2.575677 3.151000 1.002667 1.625039 7 H 1.208429 2.027455 2.027455 2.306729 3.151000 8 H 2.246465 3.151000 2.575675 1.002668 1.625039 6 7 8 6 H 0.000000 7 H 2.575675 0.000000 8 H 1.625039 2.575677 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Rotational constants (GHZ): 74.2750522 17.2676925 17.2676918 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4747654369 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= 205 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= 205 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. Symmetry not used in FoFCou. 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=2525061. SCF Done: E(RHF) = -82.6249732834 A.U. after 10 cycles Convg = 0.9094D-08 -V/T = 2.0011 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 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=2495980. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.53D-14 3.33D-08 XBig12= 5.48D+00 1.11D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.53D-14 3.33D-08 XBig12= 1.40D-01 1.27D-01. 3 vectors produced by pass 2 Test12= 1.53D-14 3.33D-08 XBig12= 4.89D-03 2.84D-02. 3 vectors produced by pass 3 Test12= 1.53D-14 3.33D-08 XBig12= 2.57D-04 5.73D-03. 3 vectors produced by pass 4 Test12= 1.53D-14 3.33D-08 XBig12= 2.52D-05 1.85D-03. 3 vectors produced by pass 5 Test12= 1.53D-14 3.33D-08 XBig12= 4.03D-07 2.18D-04. 3 vectors produced by pass 6 Test12= 1.53D-14 3.33D-08 XBig12= 5.72D-09 2.68D-05. 3 vectors produced by pass 7 Test12= 1.53D-14 3.33D-08 XBig12= 7.17D-11 2.97D-06. 1 vectors produced by pass 8 Test12= 1.53D-14 3.33D-08 XBig12= 2.62D-12 7.49D-07. 1 vectors produced by pass 9 Test12= 1.53D-14 3.33D-08 XBig12= 3.39D-14 5.42D-08. Inverted reduced A of dimension 26 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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=2496148. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 3.24D-02 8.71D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.54D-03 1.32D-02. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 1.07D-05 1.25D-03. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 7.14D-08 7.70D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 1.94D-10 3.64D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 5.81D-13 2.45D-07. 7 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 1.58D-15 1.17D-08. Inverted reduced A of dimension 133 with in-core refinement. Isotropic polarizability for W= 0.000000 22.69 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. ********************************************************************** Alpha occ. eigenvalues -- -15.64130 -7.52206 -1.24933 -0.72718 -0.72718 Alpha occ. eigenvalues -- -0.70173 -0.50398 -0.41001 -0.41001 Alpha virt. eigenvalues -- 0.17245 0.26189 0.26189 0.33514 0.36179 Alpha virt. eigenvalues -- 0.36179 0.40247 0.64580 0.64580 0.69276 Alpha virt. eigenvalues -- 0.86297 0.86297 0.88460 1.03925 1.08217 Alpha virt. eigenvalues -- 1.08217 1.13521 1.20519 1.20519 1.25061 Alpha virt. eigenvalues -- 1.43674 1.43674 1.69663 1.82048 1.82048 Alpha virt. eigenvalues -- 1.94140 2.05799 2.05799 2.31725 2.38779 Alpha virt. eigenvalues -- 2.52871 2.52871 2.59011 2.59011 2.60685 Alpha virt. eigenvalues -- 2.75631 2.76393 2.76393 3.01599 3.01599 Alpha virt. eigenvalues -- 3.06176 3.27541 3.27541 3.39060 3.58240 Alpha virt. eigenvalues -- 3.58301 3.58301 3.79673 3.79673 3.99952 Alpha virt. eigenvalues -- 4.53305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.451635 0.422503 0.422503 0.108772 -0.012041 -0.012041 2 H 0.422503 0.813569 -0.024209 -0.029685 -0.001744 -0.001744 3 H 0.422503 -0.024209 0.813569 -0.029685 -0.001744 0.002587 4 N 0.108772 -0.029685 -0.029685 6.638581 0.352117 0.352117 5 H -0.012041 -0.001744 -0.001744 0.352117 0.372593 -0.018825 6 H -0.012041 -0.001744 0.002587 0.352117 -0.018825 0.372593 7 H 0.422503 -0.024209 -0.024209 -0.029685 0.002587 -0.001744 8 H -0.012041 0.002587 -0.001744 0.352117 -0.018825 -0.018825 7 8 1 B 0.422503 -0.012041 2 H -0.024209 0.002587 3 H -0.024209 -0.001744 4 N -0.029685 0.352117 5 H 0.002587 -0.018825 6 H -0.001744 -0.018825 7 H 0.813569 -0.001744 8 H -0.001744 0.372593 Mulliken atomic charges: 1 1 B 0.208206 2 H -0.157068 3 H -0.157068 4 N -0.714647 5 H 0.325882 6 H 0.325882 7 H -0.157068 8 H 0.325882 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.262998 4 N 0.262998 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 B 0.736296 2 H -0.280954 3 H -0.280953 4 N -0.525622 5 H 0.210729 6 H 0.210729 7 H -0.280954 8 H 0.210729 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B -0.106564 2 H 0.000000 3 H 0.000000 4 N 0.106564 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 119.1364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5408 Tot= 5.5408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.8722 YY= -15.8722 ZZ= -16.4277 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1851 YY= 0.1851 ZZ= -0.3703 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7735 YYY= 0.5770 ZZZ= 18.9872 XYY= 1.7735 XXY= -0.5770 XXZ= 8.7820 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.7820 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.0618 YYYY= -35.0618 ZZZZ= -109.3401 XXXY= 0.0000 XXXZ= -0.5370 YYYX= 0.0000 YYYZ= 0.1747 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.6873 XXZZ= -24.4408 YYZZ= -24.4408 XXYZ= -0.1747 YYXZ= 0.5370 ZZXY= 0.0000 N-N= 4.047476543689D+01 E-N=-2.729444310933D+02 KE= 8.253050276875D+01 Exact polarizability: 23.466 0.000 23.466 0.000 0.000 21.129 Approx polarizability: 19.778 0.000 19.778 0.000 0.000 16.011 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 --- -2.9271 -0.0012 -0.0006 0.0008 9.1337 9.1348 Low frequencies --- 254.4885 600.5654 676.6009 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 -- 254.4882 600.5654 676.6009 Red. masses -- 1.0078 4.9957 1.0441 Frc consts -- 0.0385 1.0616 0.2816 IR Inten -- 0.0000 34.5927 2.1060 Raman Activ -- 0.0000 2.4190 0.8229 Depolar (P) -- 0.3506 0.2766 0.7500 Depolar (U) -- 0.5192 0.4333 0.8571 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.48 -0.02 0.02 0.00 2 1 -0.04 0.36 0.00 -0.03 0.00 0.27 0.07 -0.11 0.27 3 1 0.33 -0.15 0.00 0.01 0.03 0.27 0.10 -0.09 0.18 4 7 0.00 0.00 0.00 0.00 0.00 -0.36 -0.03 0.03 0.00 5 1 -0.36 -0.26 0.00 0.00 0.00 -0.37 0.12 -0.13 -0.59 6 1 0.41 -0.18 0.00 0.00 0.00 -0.37 0.15 -0.14 0.23 7 1 -0.29 -0.21 0.00 0.02 -0.02 0.27 0.08 -0.07 -0.45 8 1 -0.05 0.45 0.00 0.00 0.00 -0.37 0.12 -0.16 0.35 4 5 6 A A A Frequencies -- 676.6017 1128.3316 1128.3316 Red. masses -- 1.0441 1.2998 1.2998 Frc consts -- 0.2816 0.9750 0.9750 IR Inten -- 2.1060 51.8251 51.8251 Raman Activ -- 0.8229 14.9415 14.9415 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 5 0.02 0.02 0.00 -0.08 0.09 0.00 0.09 0.08 0.00 2 1 -0.08 -0.09 -0.37 0.04 -0.08 0.38 -0.03 -0.07 -0.53 3 1 -0.09 -0.07 0.42 0.08 -0.06 0.26 -0.06 -0.02 0.59 4 7 0.03 0.03 0.00 0.07 -0.08 0.00 -0.08 -0.07 0.00 5 1 -0.16 -0.14 -0.07 -0.05 0.05 0.44 0.09 0.07 0.05 6 1 -0.14 -0.11 0.54 -0.08 0.07 -0.18 0.07 0.04 -0.40 7 1 -0.11 -0.09 -0.05 0.04 -0.03 -0.65 -0.08 -0.07 -0.07 8 1 -0.13 -0.14 -0.47 -0.05 0.09 -0.26 0.05 0.07 0.36 7 8 9 A A A Frequencies -- 1280.7884 1292.3861 1292.3865 Red. masses -- 1.1391 1.0759 1.0759 Frc consts -- 1.1010 1.0588 1.0588 IR Inten -- 175.5590 14.9873 14.9873 Raman Activ -- 6.1331 15.7188 15.7188 Depolar (P) -- 0.7459 0.7500 0.7500 Depolar (U) -- 0.8545 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.11 0.07 -0.05 0.00 -0.05 -0.07 0.00 2 1 0.17 0.02 0.55 0.04 0.52 0.17 -0.14 0.56 -0.16 3 1 -0.07 -0.15 0.55 -0.70 0.28 0.05 0.09 -0.18 0.23 4 7 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.04 0.01 0.00 0.00 -0.01 -0.01 0.00 6 1 0.00 0.00 -0.04 0.02 -0.01 0.00 -0.01 0.00 0.00 7 1 -0.10 0.13 0.55 -0.12 -0.24 -0.22 0.61 0.40 -0.07 8 1 0.00 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 1443.5924 1802.7820 1802.7827 Red. masses -- 1.1872 1.0568 1.0568 Frc consts -- 1.4577 2.0236 2.0236 IR Inten -- 181.1622 34.9056 34.9056 Raman Activ -- 2.3224 6.8268 6.8268 Depolar (P) -- 0.2177 0.7500 0.7500 Depolar (U) -- 0.3576 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 3 1 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 4 7 0.00 0.00 0.12 -0.06 -0.01 0.00 0.01 -0.06 0.00 5 1 0.13 -0.17 -0.53 0.52 0.45 0.11 0.33 0.07 -0.25 6 1 0.09 0.20 -0.53 0.52 -0.33 0.16 -0.45 0.07 0.22 7 1 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 0.01 8 1 -0.21 -0.02 -0.53 -0.16 0.06 -0.28 -0.06 0.75 0.03 13 14 15 A A A Frequencies -- 2542.1627 2586.7925 2586.7959 Red. masses -- 1.0200 1.1180 1.1180 Frc consts -- 3.8838 4.4076 4.4076 IR Inten -- 87.8724 316.2443 316.2438 Raman Activ -- 126.4878 49.9298 49.9297 Depolar (P) -- 0.0344 0.7500 0.7500 Depolar (U) -- 0.0665 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.03 0.08 -0.07 0.00 -0.07 -0.08 0.00 2 1 0.56 0.06 -0.14 -0.55 -0.07 0.15 0.55 0.05 -0.15 3 1 -0.23 -0.51 -0.14 0.10 0.18 0.06 0.30 0.69 0.20 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 -0.33 0.45 -0.14 -0.44 0.62 -0.20 -0.13 0.15 -0.05 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3695.9361 3824.4145 3824.4179 Red. masses -- 1.0279 1.0934 1.0934 Frc consts -- 8.2727 9.4226 9.4226 IR Inten -- 11.9540 43.6395 43.6396 Raman Activ -- 79.6434 44.0930 44.0930 Depolar (P) -- 0.0104 0.7500 0.7500 Depolar (U) -- 0.0206 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 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 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 -0.04 0.07 0.04 0.00 -0.04 0.07 0.00 5 1 0.32 -0.44 0.18 -0.04 0.08 -0.03 0.45 -0.61 0.28 6 1 0.22 0.50 0.18 -0.24 -0.56 -0.23 -0.19 -0.41 -0.17 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.54 -0.06 0.18 -0.70 -0.07 0.26 0.30 0.04 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 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 7 and mass 14.00307 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.29808 104.51548 104.51549 X 0.00000 -0.17148 0.98519 Y 0.00000 0.98519 0.17148 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.56464 0.82872 0.82872 Rotational constants (GHZ): 74.27505 17.26769 17.26769 Zero-point vibrational energy 194035.2 (Joules/Mol) 46.37553 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 366.15 864.08 973.48 973.48 1623.42 (Kelvin) 1623.42 1842.77 1859.45 1859.45 2077.00 2593.80 2593.80 3657.60 3721.81 3721.82 5317.62 5502.47 5502.48 Zero-point correction= 0.073904 (Hartree/Particle) Thermal correction to Energy= 0.077710 Thermal correction to Enthalpy= 0.078654 Thermal correction to Gibbs Free Energy= 0.051430 Sum of electronic and zero-point Energies= -82.551069 Sum of electronic and thermal Energies= -82.547263 Sum of electronic and thermal Enthalpies= -82.546319 Sum of electronic and thermal Free Energies= -82.573543 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.764 11.616 57.298 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.029 Vibrational 46.986 5.655 3.037 Vibration 1 0.665 1.755 1.699 Vibration 2 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.220717D-23 -23.656163 -54.470329 Total V=0 0.217419D+11 10.337298 23.802507 Vib (Bot) 0.166879D-33 -33.777598 -77.775795 Vib (Bot) 1 0.765276D+00 -0.116182 -0.267519 Vib (Bot) 2 0.248487D+00 -0.604696 -1.392363 Vib (V=0) 0.164385D+01 0.215862 0.497042 Vib (V=0) 1 0.141414D+01 0.150492 0.346520 Vib (V=0) 2 0.105834D+01 0.024626 0.056704 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.194398D+04 3.288692 7.572493 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000000024 0.000000309 0.000051769 2 1 0.000007074 0.000000744 0.000006659 3 1 -0.000002962 -0.000006651 0.000006613 4 7 -0.000000350 0.000000205 0.000068725 5 1 -0.000004144 0.000005856 -0.000046732 6 1 -0.000003009 -0.000006898 -0.000046836 7 1 -0.000004084 0.000005599 0.000006703 8 1 0.000007501 0.000000836 -0.000046901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068725 RMS 0.000024521 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 --- 0.00247 0.01963 0.01963 0.04336 0.06535 Eigenvalues --- 0.06535 0.10014 0.10014 0.13839 0.16123 Eigenvalues --- 0.16123 0.21883 0.30996 0.53683 0.53683 Eigenvalues --- 0.69930 1.08598 1.08598 Angle between quadratic step and forces= 48.08 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000053 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.80176 0.00005 0.00000 0.00049 0.00054 -1.80122 X2 2.19988 0.00001 0.00000 0.00003 0.00003 2.19990 Y2 0.23149 0.00000 0.00000 0.00000 0.00000 0.23150 Z2 -2.36902 0.00001 0.00000 0.00041 0.00046 -2.36856 X3 -0.89946 0.00000 0.00000 -0.00001 -0.00001 -0.89947 Y3 -2.02089 -0.00001 0.00000 -0.00002 -0.00002 -2.02092 Z3 -2.36902 0.00001 0.00000 0.00040 0.00046 -2.36856 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 1.38712 0.00007 0.00000 -0.00011 -0.00005 1.38707 X5 1.04231 0.00000 0.00000 0.00008 0.00008 1.04239 Y5 -1.43423 0.00001 0.00000 -0.00012 -0.00012 -1.43435 Z5 2.05548 -0.00005 0.00000 -0.00067 -0.00062 2.05486 X6 0.72093 0.00000 0.00000 0.00006 0.00006 0.72099 Y6 1.61978 -0.00001 0.00000 0.00013 0.00013 1.61991 Z6 2.05548 -0.00005 0.00000 -0.00067 -0.00062 2.05486 X7 -1.30042 0.00000 0.00000 -0.00002 -0.00002 -1.30043 Y7 1.78940 0.00001 0.00000 0.00002 0.00002 1.78942 Z7 -2.36902 0.00001 0.00000 0.00040 0.00046 -2.36856 X8 -1.76324 0.00001 0.00000 -0.00014 -0.00014 -1.76338 Y8 -0.18555 0.00000 0.00000 -0.00001 -0.00001 -0.18556 Z8 2.05548 -0.00005 0.00000 -0.00067 -0.00062 2.05486 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-5.900349D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 23 12:45:14 2013.