Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2264. 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 03-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mwt12\Inorganic Computational\MWT_ETHANE_Freq_631G_DP. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 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=2,6=9,38=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 Frequency 6-31G (dp) --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.76498 0. 0. C 0.76498 0. 0. H -1.16423 1.00594 -0.1669 H -1.16423 -0.64751 -0.78772 H -1.16423 -0.35843 0.95462 H 1.16423 -1.00594 0.16691 H 1.16423 0.35842 -0.95462 H 1.16423 0.64752 0.78771 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 -0.764981 0.000000 0.000000 2 6 0 0.764981 0.000000 0.000000 3 1 0 -1.164234 1.005939 -0.166896 4 1 0 -1.164232 -0.647508 -0.787720 5 1 0 -1.164229 -0.358434 0.954618 6 1 0 1.164232 -1.005937 0.166911 7 1 0 1.164230 0.358419 -0.954623 8 1 0 1.164233 0.647519 0.787710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529962 0.000000 3 H 1.095066 2.182118 0.000000 4 H 1.095067 2.182116 1.766157 0.000000 5 H 1.095066 2.182114 1.766156 1.766156 0.000000 6 H 2.182116 1.095066 3.095291 2.541955 2.541943 7 H 2.182115 1.095066 2.541956 2.541944 3.095287 8 H 2.182117 1.095066 2.541947 3.095291 2.541955 6 7 8 6 H 0.000000 7 H 1.766156 0.000000 8 H 1.766156 1.766155 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C2H6 Framework group C1[X(C2H6)] 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 6 0 0.006578 0.070479 -0.761699 2 6 0 -0.006578 -0.070479 0.761699 3 1 0 0.269262 1.089043 -1.066158 4 1 0 0.734409 -0.607878 -1.219152 5 1 0 -0.973642 -0.159380 -1.192401 6 1 0 -0.269277 -1.089039 1.066156 7 1 0 0.973646 0.159365 1.192400 8 1 0 -0.734398 0.607888 1.219154 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3792594 19.9088308 19.9088267 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 42.1380028772 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 8.19D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -79.8387414944 A.U. after 10 cycles NFock= 10 Conv=0.22D-09 -V/T= 2.0108 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 canonical form, NReq=2559180. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.24D+01 1.86D+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= 2.17D-01 1.48D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.42D-04 9.94D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 4.04D-07 1.95D-04. 23 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 1.61D-10 3.36D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 3.53D-14 6.46D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.37 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 (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 -- -10.17260 -10.17239 -0.74770 -0.61194 -0.42944 Alpha occ. eigenvalues -- -0.42944 -0.36316 -0.33916 -0.33916 Alpha virt. eigenvalues -- 0.10500 0.15616 0.16393 0.16393 0.19009 Alpha virt. eigenvalues -- 0.19009 0.24209 0.50799 0.53951 0.53951 Alpha virt. eigenvalues -- 0.61917 0.61917 0.66620 0.86644 0.86644 Alpha virt. eigenvalues -- 0.88170 0.89484 0.89484 0.95365 1.06486 Alpha virt. eigenvalues -- 1.32783 1.32783 1.44068 1.67847 1.67847 Alpha virt. eigenvalues -- 1.86117 2.05746 2.05791 2.06526 2.06526 Alpha virt. eigenvalues -- 2.08747 2.08747 2.26643 2.26643 2.33841 Alpha virt. eigenvalues -- 2.47977 2.47977 2.69012 2.77428 2.79954 Alpha virt. eigenvalues -- 2.79954 2.90631 2.90631 3.14664 3.23755 Alpha virt. eigenvalues -- 3.39694 3.39694 3.52136 3.52136 4.32118 Alpha virt. eigenvalues -- 4.57968 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871411 0.373964 0.391241 0.391241 0.391241 -0.034819 2 C 0.373964 4.871411 -0.034819 -0.034819 -0.034819 0.391241 3 H 0.391241 -0.034819 0.608109 -0.033115 -0.033115 0.004855 4 H 0.391241 -0.034819 -0.033115 0.608109 -0.033115 -0.004019 5 H 0.391241 -0.034819 -0.033115 -0.033115 0.608109 -0.004019 6 H -0.034819 0.391241 0.004855 -0.004019 -0.004019 0.608109 7 H -0.034819 0.391241 -0.004019 -0.004019 0.004855 -0.033115 8 H -0.034819 0.391241 -0.004019 0.004855 -0.004019 -0.033115 7 8 1 C -0.034819 -0.034819 2 C 0.391241 0.391241 3 H -0.004019 -0.004019 4 H -0.004019 0.004855 5 H 0.004855 -0.004019 6 H -0.033115 -0.033115 7 H 0.608109 -0.033115 8 H -0.033115 0.608109 Mulliken charges: 1 1 C -0.314642 2 C -0.314642 3 H 0.104881 4 H 0.104881 5 H 0.104881 6 H 0.104881 7 H 0.104881 8 H 0.104881 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 APT charges: 1 1 C 0.105917 2 C 0.105917 3 H -0.035305 4 H -0.035306 5 H -0.035307 6 H -0.035305 7 H -0.035306 8 H -0.035306 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 109.5769 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= -14.7250 YY= -14.7288 ZZ= -15.1731 XY= -0.0004 XZ= 0.0039 YZ= 0.0415 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1506 YY= 0.1468 ZZ= -0.2975 XY= -0.0004 XZ= 0.0039 YZ= 0.0415 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.8921 YYYY= -29.0336 ZZZZ= -91.9388 XXXY= -0.1223 XXXZ= 1.0801 YYYX= 0.2151 YYYZ= 1.8169 ZZZX= 0.2816 ZZZY= 3.1750 XXYY= -9.8458 XXZZ= -18.9436 YYZZ= -19.4186 XXYZ= 1.7279 YYXZ= -0.7346 ZZXY= -0.1508 N-N= 4.213800287720D+01 E-N=-2.681100439587D+02 KE= 7.898722007518D+01 Exact polarizability: 22.817 0.001 22.831 -0.014 -0.154 24.477 Approx polarizability: 29.605 -0.001 29.597 0.009 0.095 28.574 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 --- -11.2259 -4.4534 -1.9221 0.0007 0.0011 0.0013 Low frequencies --- 312.9100 827.8967 827.9437 Diagonal vibrational polarizability: 0.4566129 0.4541979 0.1718188 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 -- 312.9100 827.8967 827.9437 Red. masses -- 1.0078 1.0580 1.0580 Frc consts -- 0.0581 0.4272 0.4273 IR Inten -- 0.0000 4.6359 4.6353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.04 0.00 -0.04 0.03 0.00 2 6 0.00 0.00 0.00 0.03 0.04 0.00 -0.04 0.03 0.00 3 1 -0.39 0.10 0.01 -0.12 -0.07 -0.47 0.18 -0.09 -0.22 4 1 0.29 0.29 0.03 -0.15 -0.17 0.03 0.12 -0.14 0.50 5 1 0.11 -0.39 -0.04 -0.09 -0.19 0.40 0.14 -0.12 -0.30 6 1 -0.39 0.10 0.01 -0.12 -0.07 -0.47 0.18 -0.09 -0.22 7 1 0.11 -0.39 -0.04 -0.09 -0.19 0.40 0.14 -0.12 -0.30 8 1 0.29 0.29 0.03 -0.15 -0.17 0.03 0.12 -0.14 0.50 4 5 6 A A A Frequencies -- 1005.8605 1226.2638 1226.3333 Red. masses -- 3.2436 1.4675 1.4675 Frc consts -- 1.9335 1.3001 1.3003 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.32 0.09 0.11 0.01 0.11 -0.09 -0.01 2 6 0.00 0.03 -0.32 -0.09 -0.11 -0.01 -0.11 0.09 0.01 3 1 0.00 -0.02 0.36 -0.12 0.02 -0.45 -0.22 0.06 0.22 4 1 0.01 -0.04 0.36 -0.18 -0.19 0.02 -0.05 0.07 -0.49 5 1 -0.02 -0.04 0.36 -0.01 -0.19 0.40 -0.09 0.17 0.30 6 1 0.00 0.02 -0.36 0.12 -0.02 0.45 0.22 -0.06 -0.22 7 1 0.02 0.04 -0.36 0.01 0.19 -0.40 0.09 -0.17 -0.30 8 1 -0.01 0.04 -0.36 0.18 0.19 -0.02 0.05 -0.07 0.49 7 8 9 A A A Frequencies -- 1418.8831 1440.9465 1516.8714 Red. masses -- 1.1979 1.2577 1.0186 Frc consts -- 1.4209 1.5386 1.3809 IR Inten -- 0.1467 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.09 0.00 0.01 -0.11 -0.02 0.01 0.00 2 6 0.00 -0.01 0.09 0.00 -0.01 0.11 0.02 -0.01 0.00 3 1 -0.04 -0.13 -0.38 0.04 0.13 0.38 0.46 -0.09 0.08 4 1 -0.11 0.15 -0.36 0.12 -0.16 0.35 0.00 0.19 -0.27 5 1 0.16 0.08 -0.36 -0.17 -0.08 0.36 0.01 -0.38 0.16 6 1 -0.04 -0.13 -0.38 -0.04 -0.13 -0.38 -0.46 0.09 -0.08 7 1 0.16 0.08 -0.36 0.17 0.08 -0.36 -0.01 0.38 -0.16 8 1 -0.11 0.15 -0.36 -0.12 0.16 -0.35 0.00 -0.19 0.27 10 11 12 A A A Frequencies -- 1516.9055 1521.5025 1521.5553 Red. masses -- 1.0186 1.0616 1.0616 Frc consts -- 1.3810 1.4480 1.4481 IR Inten -- 0.0000 6.8925 6.8918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.04 0.03 0.00 0.03 0.04 0.00 2 6 0.01 0.02 0.00 -0.04 0.03 0.00 0.03 0.04 0.00 3 1 0.11 -0.12 -0.29 0.47 -0.08 0.08 -0.16 0.14 0.22 4 1 0.35 0.31 0.10 -0.04 0.15 -0.21 -0.37 -0.35 -0.06 5 1 -0.17 0.28 0.24 0.03 -0.43 0.10 0.18 -0.26 -0.20 6 1 -0.11 0.12 0.29 0.47 -0.08 0.08 -0.16 0.14 0.22 7 1 0.17 -0.28 -0.24 0.03 -0.43 0.10 0.18 -0.26 -0.20 8 1 -0.35 -0.31 -0.10 -0.04 0.15 -0.21 -0.37 -0.35 -0.06 13 14 15 A A A Frequencies -- 3043.0657 3044.2493 3098.5614 Red. masses -- 1.0369 1.0344 1.1019 Frc consts -- 5.6573 5.6480 6.2332 IR Inten -- 0.0001 57.6470 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 -0.04 0.05 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 -0.03 0.04 -0.05 0.00 3 1 0.10 0.38 -0.10 -0.10 -0.38 0.10 -0.10 -0.35 0.10 4 1 0.27 -0.26 -0.16 -0.27 0.26 0.16 0.38 -0.35 -0.23 5 1 -0.37 -0.09 -0.15 0.37 0.09 0.15 0.17 0.05 0.07 6 1 -0.10 -0.38 0.10 -0.10 -0.38 0.10 0.10 0.35 -0.10 7 1 0.37 0.09 0.15 0.37 0.09 0.15 -0.17 -0.05 -0.07 8 1 -0.27 0.26 0.16 -0.27 0.26 0.16 -0.38 0.35 0.23 16 17 18 A A A Frequencies -- 3098.5676 3122.4313 3122.4412 Red. masses -- 1.1019 1.1030 1.1030 Frc consts -- 6.2332 6.3359 6.3359 IR Inten -- 0.0000 70.4729 70.4735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.00 0.04 -0.05 0.00 0.05 0.04 0.00 2 6 0.05 0.04 0.00 0.04 -0.05 0.00 0.05 0.04 0.00 3 1 0.09 0.41 -0.12 0.09 0.29 -0.09 -0.11 -0.45 0.13 4 1 0.06 -0.08 -0.04 -0.38 0.36 0.24 -0.01 0.03 0.01 5 1 0.49 0.11 0.21 -0.23 -0.07 -0.10 -0.46 -0.10 -0.20 6 1 -0.09 -0.41 0.12 0.09 0.29 -0.09 -0.11 -0.45 0.13 7 1 -0.49 -0.11 -0.21 -0.23 -0.07 -0.10 -0.46 -0.10 -0.20 8 1 -0.06 0.08 0.04 -0.38 0.36 0.24 -0.01 0.03 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 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 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 -- 22.45282 90.65029 90.65030 X -0.00860 0.00000 0.99996 Y -0.09213 0.99575 -0.00079 Z 0.99571 0.09213 0.00856 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.85759 0.95547 0.95547 Rotational constants (GHZ): 80.37926 19.90883 19.90883 Zero-point vibrational energy 196745.0 (Joules/Mol) 47.02317 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 450.21 1191.16 1191.22 1447.21 1764.32 (Kelvin) 1764.42 2041.45 2073.20 2182.44 2182.49 2189.10 2189.18 4378.29 4379.99 4458.13 4458.14 4492.48 4492.49 Zero-point correction= 0.074936 (Hartree/Particle) Thermal correction to Energy= 0.078412 Thermal correction to Enthalpy= 0.079356 Thermal correction to Gibbs Free Energy= 0.051825 Sum of electronic and zero-point Energies= -79.763805 Sum of electronic and thermal Energies= -79.760330 Sum of electronic and thermal Enthalpies= -79.759385 Sum of electronic and thermal Free Energies= -79.786916 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 49.204 10.042 57.944 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.134 Rotational 0.889 2.981 19.851 Vibrational 47.427 4.080 1.959 Vibration 1 0.701 1.649 1.347 Q Log10(Q) Ln(Q) Total Bot 0.145252D-23 -23.837877 -54.888740 Total V=0 0.426882D+11 10.630308 24.477189 Vib (Bot) 0.461441D-34 -34.335884 -79.061294 Vib (Bot) 1 0.603280D+00 -0.219481 -0.505373 Vib (V=0) 0.135613D+01 0.132301 0.304635 Vib (V=0) 1 0.128355D+01 0.108412 0.249628 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.647375D+07 6.811156 15.683266 Rotational 0.486240D+04 3.686851 8.489288 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002660 0.000000075 0.000000111 2 6 -0.000002797 -0.000000097 -0.000000194 3 1 -0.000001368 0.000002364 -0.000000284 4 1 -0.000001220 -0.000001450 -0.000002175 5 1 -0.000001254 -0.000001381 0.000002496 6 1 0.000001537 -0.000002517 0.000000215 7 1 0.000001221 0.000001520 -0.000002599 8 1 0.000001222 0.000001485 0.000002431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002797 RMS 0.000001701 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 --- 0.00373 0.03050 0.03050 0.06300 0.08558 Eigenvalues --- 0.08558 0.10867 0.10867 0.13959 0.13960 Eigenvalues --- 0.15380 0.26757 0.46509 0.68244 0.68245 Eigenvalues --- 0.76238 0.79563 0.79563 Angle between quadratic step and forces= 62.06 degrees. Linear search not attempted -- first point. 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 -1.44560 0.00000 0.00000 0.00000 0.00000 -1.44561 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.44560 0.00000 0.00000 0.00000 0.00000 1.44561 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -2.20008 0.00000 0.00000 -0.00001 -0.00001 -2.20009 Y3 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 Z3 -0.31539 0.00000 0.00000 -0.00002 -0.00002 -0.31540 X4 -2.20008 0.00000 0.00000 -0.00001 -0.00001 -2.20009 Y4 -1.22361 0.00000 0.00000 -0.00001 -0.00001 -1.22363 Z4 -1.48858 0.00000 0.00000 0.00000 0.00000 -1.48857 X5 -2.20007 0.00000 0.00000 -0.00001 -0.00001 -2.20008 Y5 -0.67734 0.00000 0.00000 0.00001 0.00001 -0.67733 Z5 1.80397 0.00000 0.00000 0.00001 0.00001 1.80398 X6 2.20008 0.00000 0.00000 0.00001 0.00001 2.20009 Y6 -1.90095 0.00000 0.00000 -0.00001 -0.00001 -1.90095 Z6 0.31542 0.00000 0.00000 -0.00001 -0.00001 0.31540 X7 2.20008 0.00000 0.00000 0.00001 0.00001 2.20008 Y7 0.67731 0.00000 0.00000 0.00002 0.00002 0.67733 Z7 -1.80398 0.00000 0.00000 0.00000 0.00000 -1.80398 X8 2.20008 0.00000 0.00000 0.00001 0.00001 2.20009 Y8 1.22363 0.00000 0.00000 -0.00001 -0.00001 1.22363 Z8 1.48856 0.00000 0.00000 0.00001 0.00001 1.48857 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-8.528083D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RB3LYP|6-31G(d,p)|C2H6|MWT12|03-Ma r-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine scf=conver=9||Ethane Frequency 6-31G (dp)||0,1|C,-0.764981,0.,0. |C,0.764981,0.,0.|H,-1.164234,1.005939,-0.166896|H,-1.164232,-0.647508 ,-0.78772|H,-1.164229,-0.358434,0.954618|H,1.164232,-1.005937,0.166911 |H,1.16423,0.358419,-0.954623|H,1.164233,0.647519,0.78771||Version=EM6 4W-G09RevD.01|State=1-A|HF=-79.8387415|RMSD=2.183e-010|RMSF=1.701e-006 |ZeroPoint=0.0749362|Thermal=0.078412|Dipole=0.0000002,-0.0000002,0.|D ipoleDeriv=0.0872415,-0.0000026,0.0000021,0.000003,0.1152543,-0.000005 6,-0.0000021,0.0000033,0.1152557,0.0872413,-0.0000021,0.0000019,0.0000 034,0.1152536,-0.0000065,-0.0000022,0.0000043,0.1152556,-0.0290802,0.0 685166,-0.0113697,0.0930605,-0.1324371,0.0320836,-0.0154398,0.0320797, 0.0556026,-0.0290807,-0.0441032,-0.0536514,-0.0599026,-0.019191,-0.097 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335118,0.12486932,0.19930603||-0.00000266,-0.00000008,-0.00000011,0.00 000280,0.00000010,0.00000019,0.00000137,-0.00000236,0.00000028,0.00000 122,0.00000145,0.00000218,0.00000125,0.00000138,-0.00000250,-0.0000015 4,0.00000252,-0.00000022,-0.00000122,-0.00000152,0.00000260,-0.0000012 2,-0.00000149,-0.00000243|||@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 03 14:10:15 2015.