Entering Link 1 = C:\G09W\l1.exe PID= 3796. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 08-Dec-2009 ****************************************** %chk=C:\Documents and Settings\lo07\Desktop\mini project\ethane_freq_stag.chk --------------------------------------- # freq b3lyp/6-31g(d) 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=1,11=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; ------------- ethane freq 1 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0.76529 H 0.51017 0.88439 1.16453 H 0.51082 -0.88401 1.16453 H -1.02099 -0.00038 1.16453 C 0. 0. -0.76529 H 1.02099 -0.00038 -1.16453 H -0.51082 -0.88401 -1.16453 H -0.51017 0.88439 -1.16453 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 6 0 0.000000 0.000000 0.765285 2 1 0 0.510168 0.884392 1.164530 3 1 0 0.510822 -0.884014 1.164530 4 1 0 -1.020989 -0.000378 1.164530 5 6 0 0.000000 0.000000 -0.765285 6 1 0 1.020989 -0.000378 -1.164530 7 1 0 -0.510822 -0.884014 -1.164530 8 1 0 -0.510168 0.884392 -1.164530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096274 0.000000 3 H 1.096274 1.768406 0.000000 4 H 1.096273 1.768406 1.768405 0.000000 5 C 1.530570 2.183256 2.183256 2.183256 0.000000 6 H 2.183256 2.543281 2.542755 3.097450 1.096273 7 H 2.183256 3.097451 2.543281 2.542755 1.096274 8 H 2.183256 2.542756 3.097451 2.543281 1.096274 6 7 8 6 H 0.000000 7 H 1.768405 0.000000 8 H 1.768406 1.768406 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 NOp 6 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.765285 2 1 0 0.510168 0.884392 1.164530 3 1 0 0.510822 -0.884014 1.164530 4 1 0 -1.020990 -0.000378 1.164530 5 6 0 0.000000 0.000000 -0.765285 6 1 0 1.020990 -0.000378 -1.164530 7 1 0 -0.510822 -0.884014 -1.164530 8 1 0 -0.510168 0.884392 -1.164530 --------------------------------------------------------------------- Rotational constants (GHZ): 80.1747876 19.8905064 19.8905064 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1061578152 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 21 21 NBsUse= 42 1.00D-06 NBFU= 21 21 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) The electronic state of the initial guess is 1-A1. 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=1353115. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.8304174253 A.U. after 9 cycles Convg = 0.8838D-08 -V/T = 2.0108 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 42 NOA= 9 NOB= 9 NVA= 33 NVB= 33 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=1229742. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 3.30D-15 1.11D-08 XBig12= 1.22D+01 1.87D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.30D-15 1.11D-08 XBig12= 3.83D-01 2.37D-01. 9 vectors produced by pass 2 Test12= 3.30D-15 1.11D-08 XBig12= 4.02D-03 1.96D-02. 9 vectors produced by pass 3 Test12= 3.30D-15 1.11D-08 XBig12= 2.51D-05 1.57D-03. 9 vectors produced by pass 4 Test12= 3.30D-15 1.11D-08 XBig12= 3.50D-08 5.09D-05. 7 vectors produced by pass 5 Test12= 3.30D-15 1.11D-08 XBig12= 2.37D-11 1.41D-06. 3 vectors produced by pass 6 Test12= 3.30D-15 1.11D-08 XBig12= 1.81D-14 3.40D-08. Inverted reduced A of dimension 55 with in-core refinement. Isotropic polarizability for W= 0.000000 22.93 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 (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17241 -10.17220 -0.74738 -0.61195 -0.43005 Alpha occ. eigenvalues -- -0.43005 -0.36287 -0.34005 -0.34005 Alpha virt. eigenvalues -- 0.10477 0.15599 0.16364 0.16364 0.19021 Alpha virt. eigenvalues -- 0.19021 0.24254 0.51316 0.54375 0.54375 Alpha virt. eigenvalues -- 0.63687 0.63687 0.66848 0.88292 0.88292 Alpha virt. eigenvalues -- 0.90645 0.91954 0.91954 0.97916 1.06590 Alpha virt. eigenvalues -- 1.43932 1.52627 1.52627 1.93228 1.98077 Alpha virt. eigenvalues -- 1.98077 2.27041 2.27041 2.33311 2.33311 Alpha virt. eigenvalues -- 2.58716 4.14484 4.36587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012065 0.382746 0.382746 0.382746 0.376125 -0.034548 2 H 0.382746 0.574893 -0.032370 -0.032370 -0.034548 -0.003618 3 H 0.382746 -0.032370 0.574893 -0.032370 -0.034548 -0.003632 4 H 0.382746 -0.032370 -0.032370 0.574893 -0.034548 0.004638 5 C 0.376125 -0.034548 -0.034548 -0.034548 5.012065 0.382746 6 H -0.034548 -0.003618 -0.003632 0.004638 0.382746 0.574893 7 H -0.034548 0.004638 -0.003618 -0.003632 0.382746 -0.032370 8 H -0.034548 -0.003632 0.004638 -0.003618 0.382746 -0.032370 7 8 1 C -0.034548 -0.034548 2 H 0.004638 -0.003632 3 H -0.003618 0.004638 4 H -0.003632 -0.003618 5 C 0.382746 0.382746 6 H -0.032370 -0.032370 7 H 0.574893 -0.032370 8 H -0.032370 0.574893 Mulliken atomic charges: 1 1 C -0.432785 2 H 0.144262 3 H 0.144262 4 H 0.144262 5 C -0.432785 6 H 0.144262 7 H 0.144262 8 H 0.144262 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 5 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.106755 2 H -0.035584 3 H -0.035584 4 H -0.035585 5 C 0.106755 6 H -0.035585 7 H -0.035584 8 H -0.035584 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000001 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000001 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 109.6932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7150 YY= -14.7150 ZZ= -15.2301 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1717 YY= 0.1717 ZZ= -0.3434 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0011 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.6655 YYYY= -28.6655 ZZZZ= -92.7366 XXXY= 0.0000 XXXZ= -1.1987 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.5552 XXZZ= -19.1617 YYZZ= -19.1617 XXYZ= 0.0000 YYXZ= 1.1987 ZZXY= 0.0000 N-N= 4.210615781515D+01 E-N=-2.680175598079D+02 KE= 7.897406140089D+01 Symmetry A KE= 4.073142462839D+01 Symmetry B KE= 3.824263677249D+01 Exact polarizability: 22.419 0.000 22.419 0.000 0.000 23.940 Approx polarizability: 28.753 0.000 28.753 0.000 0.000 27.514 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 --- -21.0664 -20.9952 -0.0676 0.0324 0.0333 24.0062 Low frequencies --- 314.1021 832.3764 832.3766 Diagonal vibrational polarizability: 0.4704094 0.4704605 0.1745002 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 A1 E E Frequencies -- 314.1021 832.3764 832.3766 Red. masses -- 1.0078 1.0576 1.0576 Frc consts -- 0.0586 0.4317 0.4317 IR Inten -- 0.0000 4.6753 4.6740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.05 0.00 -0.05 0.00 0.00 2 1 -0.35 0.20 0.00 -0.03 0.17 -0.44 0.20 -0.03 -0.25 3 1 0.35 0.20 0.00 0.03 0.17 0.44 0.21 0.03 -0.25 4 1 0.00 -0.41 0.00 0.00 0.22 0.00 0.16 0.00 0.51 5 6 0.00 0.00 0.00 0.00 -0.05 0.00 -0.05 0.00 0.00 6 1 0.00 -0.41 0.00 0.00 0.22 0.00 0.16 0.00 0.51 7 1 -0.35 0.20 0.00 -0.03 0.17 -0.44 0.21 -0.03 -0.25 8 1 0.35 0.20 0.00 0.03 0.17 0.44 0.20 0.03 -0.25 4 5 6 A1 E E Frequencies -- 1009.9203 1235.3036 1235.3068 Red. masses -- 3.2521 1.4648 1.4648 Frc consts -- 1.9543 1.3170 1.3170 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.32 0.14 0.00 0.00 0.00 0.14 0.00 2 1 -0.01 -0.01 0.36 -0.20 0.08 0.25 0.08 -0.11 0.44 3 1 -0.01 0.01 0.36 -0.20 -0.08 0.25 -0.08 -0.11 -0.43 4 1 0.01 0.00 0.36 -0.06 0.00 -0.50 0.00 -0.25 0.00 5 6 0.00 0.00 -0.32 -0.14 0.00 0.00 0.00 -0.14 0.00 6 1 -0.01 0.00 -0.36 0.06 0.00 0.50 0.00 0.25 0.00 7 1 0.01 0.01 -0.36 0.20 -0.08 -0.25 -0.08 0.11 -0.43 8 1 0.01 -0.01 -0.36 0.20 0.08 -0.25 0.08 0.11 0.44 7 8 9 A2 A1 E Frequencies -- 1432.5470 1454.1561 1532.0643 Red. masses -- 1.1980 1.2568 1.0199 Frc consts -- 1.4485 1.5658 1.4104 IR Inten -- 0.2566 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.02 0.00 2 1 0.08 0.14 -0.37 -0.09 -0.15 0.36 0.26 -0.03 -0.25 3 1 0.08 -0.14 -0.37 -0.09 0.15 0.36 -0.26 -0.04 0.25 4 1 -0.17 0.00 -0.37 0.17 0.00 0.36 0.00 -0.49 0.00 5 6 0.00 0.00 0.09 0.00 0.00 0.11 0.00 -0.02 0.00 6 1 -0.17 0.00 -0.37 -0.17 0.00 -0.36 0.00 0.49 0.00 7 1 0.08 0.14 -0.37 0.09 0.15 -0.36 -0.26 0.04 0.25 8 1 0.08 -0.14 -0.37 0.09 -0.15 -0.36 0.26 0.03 -0.25 10 11 12 E E E Frequencies -- 1532.0650 1537.7187 1537.7204 Red. masses -- 1.0199 1.0620 1.0620 Frc consts -- 1.4104 1.4795 1.4795 IR Inten -- 0.0001 7.4600 7.4620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 -0.05 0.00 0.05 0.00 0.00 2 1 0.34 -0.26 0.14 -0.28 0.04 0.19 -0.36 0.28 -0.11 3 1 0.34 0.26 0.14 0.28 0.04 -0.19 -0.36 -0.28 -0.11 4 1 -0.12 0.00 -0.28 0.00 0.52 0.00 0.12 0.00 0.22 5 6 0.02 0.00 0.00 0.00 -0.05 0.00 0.05 0.00 0.00 6 1 0.12 0.00 0.28 0.00 0.52 0.00 0.12 0.00 0.22 7 1 -0.34 0.26 -0.14 -0.28 0.04 0.19 -0.36 0.28 -0.11 8 1 -0.34 -0.26 -0.14 0.28 0.04 -0.19 -0.36 -0.28 -0.11 13 14 15 A1 A2 E Frequencies -- 3046.8722 3047.7156 3098.1531 Red. masses -- 1.0367 1.0343 1.1021 Frc consts -- 5.6703 5.6604 6.2325 IR Inten -- 0.0000 59.0684 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 -0.03 -0.07 0.00 0.00 2 1 0.19 0.33 0.14 0.19 0.33 0.14 0.12 0.24 0.10 3 1 0.19 -0.33 0.14 0.19 -0.33 0.14 0.12 -0.24 0.10 4 1 -0.38 0.00 0.14 -0.38 0.00 0.14 0.54 0.00 -0.20 5 6 0.00 0.00 0.04 0.00 0.00 -0.03 0.07 0.00 0.00 6 1 0.38 0.00 -0.14 -0.38 0.00 0.14 -0.54 0.00 0.20 7 1 -0.19 -0.33 -0.14 0.19 0.33 0.14 -0.12 -0.24 -0.10 8 1 -0.19 0.33 -0.14 0.19 -0.33 0.14 -0.12 0.24 -0.10 16 17 18 E E E Frequencies -- 3098.1532 3122.5425 3122.5444 Red. masses -- 1.1021 1.1030 1.1030 Frc consts -- 6.2325 6.3366 6.3366 IR Inten -- 0.0000 73.8975 73.8897 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.07 0.00 0.07 0.00 0.00 2 1 0.24 0.40 0.18 -0.24 -0.40 -0.18 -0.12 -0.24 -0.10 3 1 -0.24 0.40 -0.18 0.24 -0.40 0.18 -0.12 0.24 -0.10 4 1 0.00 -0.02 0.00 0.00 0.01 0.00 -0.54 0.00 0.21 5 6 0.00 0.07 0.00 0.00 0.07 0.00 0.07 0.00 0.00 6 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.54 0.00 0.21 7 1 -0.24 -0.40 -0.18 -0.24 -0.40 -0.18 -0.12 -0.24 -0.10 8 1 0.24 -0.40 0.18 0.24 -0.40 0.18 -0.12 0.24 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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: 30.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 22.51008 90.73380 90.73380 X 0.00000 -0.02408 0.99971 Y 0.00000 0.99971 0.02408 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 3.84778 0.95459 0.95459 Rotational constants (GHZ): 80.17479 19.89051 19.89051 Zero-point vibrational energy 197513.3 (Joules/Mol) 47.20680 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 451.92 1197.60 1197.60 1453.05 1777.32 (Kelvin) 1777.33 2061.11 2092.20 2204.30 2204.30 2212.43 2212.43 4383.76 4384.98 4457.55 4457.55 4492.64 4492.64 Zero-point correction= 0.075229 (Hartree/Particle) Thermal correction to Energy= 0.078697 Thermal correction to Enthalpy= 0.079642 Thermal correction to Gibbs Free Energy= 0.053810 Sum of electronic and zero-point Energies= -79.755189 Sum of electronic and thermal Energies= -79.751720 Sum of electronic and thermal Enthalpies= -79.750776 Sum of electronic and thermal Free Energies= -79.776607 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 49.383 9.987 54.366 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.134 Rotational 0.889 2.981 16.295 Vibrational 47.606 4.025 1.938 Vibration 1 0.702 1.647 1.341 Q Log10(Q) Ln(Q) Total Bot 0.177406D-24 -24.751031 -56.991354 Total V=0 0.710810D+10 9.851754 22.684501 Vib (Bot) 0.337412D-34 -34.471839 -79.374343 Vib (Bot) 1 0.600571D+00 -0.221436 -0.509874 Vib (V=0) 0.135190D+01 0.130945 0.301512 Vib (V=0) 1 0.128146D+01 0.107706 0.248003 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.647375D+07 6.811156 15.683266 Rotational 0.812181D+03 2.909653 6.699723 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000080422 2 1 -0.000029368 -0.000052895 -0.000040632 3 1 -0.000031124 0.000051881 -0.000040632 4 1 0.000060492 0.000001014 -0.000040632 5 6 0.000000000 0.000000000 -0.000080422 6 1 -0.000060492 0.000001014 0.000040632 7 1 0.000031124 0.000051881 0.000040632 8 1 0.000029368 -0.000052895 0.000040632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080422 RMS 0.000043206 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. Eigenvalues --- 0.00376 0.03080 0.03080 0.06392 0.08701 Eigenvalues --- 0.08701 0.11099 0.11099 0.14166 0.14166 Eigenvalues --- 0.15662 0.26971 0.46660 0.68330 0.68331 Eigenvalues --- 0.76717 0.79826 0.79826 Angle between quadratic step and forces= 58.39 degrees. ClnCor: largest displacement from symmetrization is 9.85D-10 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 3. TrRot= 0.000000 0.000000 0.000000 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 1.44618 0.00008 0.00000 -0.00002 -0.00002 1.44616 X2 0.96408 -0.00003 0.00000 0.00017 0.00017 0.96425 Y2 1.67126 -0.00005 0.00000 -0.00023 -0.00023 1.67103 Z2 2.20064 -0.00004 0.00000 -0.00032 -0.00032 2.20032 X3 0.96531 -0.00003 0.00000 -0.00028 -0.00028 0.96503 Y3 -1.67055 0.00005 0.00000 -0.00004 -0.00004 -1.67058 Z3 2.20064 -0.00004 0.00000 -0.00032 -0.00032 2.20032 X4 -1.92939 0.00006 0.00000 0.00011 0.00011 -1.92928 Y4 -0.00071 0.00000 0.00000 0.00026 0.00026 -0.00045 Z4 2.20064 -0.00004 0.00000 -0.00032 -0.00032 2.20032 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -1.44618 -0.00008 0.00000 0.00002 0.00002 -1.44616 X6 1.92939 -0.00006 0.00000 -0.00011 -0.00011 1.92928 Y6 -0.00071 0.00000 0.00000 0.00026 0.00026 -0.00045 Z6 -2.20064 0.00004 0.00000 0.00032 0.00032 -2.20032 X7 -0.96531 0.00003 0.00000 0.00028 0.00028 -0.96503 Y7 -1.67055 0.00005 0.00000 -0.00004 -0.00004 -1.67058 Z7 -2.20064 0.00004 0.00000 0.00032 0.00032 -2.20032 X8 -0.96408 0.00003 0.00000 -0.00017 -0.00017 -0.96425 Y8 1.67126 -0.00005 0.00000 -0.00023 -0.00023 1.67103 Z8 -2.20064 0.00004 0.00000 0.00032 0.00032 -2.20032 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000320 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-5.822463D-08 Optimization completed. -- Stationary point found. 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THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 14:30:22 2009.