Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5624. 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 19-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\anti 2 631 frequency.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.80908 0.36814 0.00017 C -1.84659 -0.58342 0.06891 H -3.77585 0.18249 0.41944 C 1.84659 0.58342 -0.06891 C 2.80908 -0.36814 -0.00017 C -0.45516 -0.31624 -0.53453 C 0.45516 0.31624 0.53453 H -0.0273 -1.23899 -0.86673 H -0.54876 0.35271 -1.36438 H 0.0273 1.23899 0.86673 H 0.54876 -0.35271 1.36438 H -2.60224 1.30508 -0.47339 H -2.05343 -1.52037 0.54247 H 2.05343 1.52037 -0.54247 H 3.77585 -0.18249 -0.41944 H 2.60224 -1.30508 0.47339 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 -2.809078 0.368136 0.000168 2 6 0 -1.846592 -0.583422 0.068914 3 1 0 -3.775850 0.182494 0.419441 4 6 0 1.846592 0.583422 -0.068914 5 6 0 2.809078 -0.368136 -0.000168 6 6 0 -0.455164 -0.316238 -0.534527 7 6 0 0.455164 0.316238 0.534527 8 1 0 -0.027299 -1.238989 -0.866734 9 1 0 -0.548759 0.352707 -1.364378 10 1 0 0.027299 1.238989 0.866734 11 1 0 0.548759 -0.352707 1.364378 12 1 0 -2.602239 1.305080 -0.473386 13 1 0 -2.053432 -1.520367 0.542466 14 1 0 2.053432 1.520367 -0.542466 15 1 0 3.775850 -0.182494 -0.419441 16 1 0 2.602239 -1.305080 0.473386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 C 4.661157 3.875582 5.657834 0.000000 5 C 5.666196 4.661157 6.621219 1.355200 0.000000 6 C 2.509019 1.540000 3.490808 2.514809 3.308098 7 C 3.308098 2.514809 4.234691 1.540000 2.509019 8 H 3.327561 2.148263 4.210284 2.732978 3.091012 9 H 2.640315 2.148263 3.691218 2.732978 3.695370 10 H 3.091012 2.732978 3.972429 2.148263 3.327561 11 H 3.695370 2.732978 4.458878 2.148263 2.640315 12 H 1.070000 2.105120 1.853294 4.525095 5.683831 13 H 2.105120 1.070000 2.425200 4.473243 5.026538 14 H 5.026538 4.473243 6.057697 1.070000 2.105120 15 H 6.621219 5.657834 7.606911 2.105120 1.070000 16 H 5.683831 4.525095 6.549489 2.105120 1.070000 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.148263 0.000000 9 H 1.070000 2.148263 1.747303 0.000000 10 H 2.148263 1.070000 3.024610 2.468846 0.000000 11 H 2.148263 1.070000 2.468846 3.024610 1.747303 12 H 2.691159 3.367701 3.641061 2.432624 2.952077 13 H 2.272510 3.109057 2.483995 3.067328 3.471114 14 H 3.109057 2.272510 3.471114 2.968226 2.483995 15 H 4.234691 3.490808 3.972429 4.458878 4.210284 16 H 3.367701 2.691159 2.952077 4.006797 3.641061 11 12 13 14 15 11 H 0.000000 12 H 4.006797 0.000000 13 H 2.968226 3.052261 0.000000 14 H 3.067328 4.661157 5.223932 0.000000 15 H 3.691218 6.549489 6.057697 2.425200 0.000000 16 H 2.432624 5.898805 4.661157 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.809078 0.368136 0.000168 2 6 0 -1.846592 -0.583422 0.068914 3 1 0 -3.775850 0.182494 0.419441 4 6 0 1.846592 0.583422 -0.068914 5 6 0 2.809078 -0.368136 -0.000168 6 6 0 -0.455164 -0.316238 -0.534527 7 6 0 0.455164 0.316238 0.534527 8 1 0 -0.027299 -1.238989 -0.866734 9 1 0 -0.548759 0.352707 -1.364378 10 1 0 0.027299 1.238989 0.866734 11 1 0 0.548759 -0.352707 1.364378 12 1 0 -2.602239 1.305080 -0.473386 13 1 0 -2.053432 -1.520367 0.542466 14 1 0 2.053432 1.520367 -0.542466 15 1 0 3.775850 -0.182494 -0.419441 16 1 0 2.602239 -1.305080 0.473386 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9781229 1.4814250 1.4308005 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of AG symmetry. There are 70 symmetry adapted cartesian basis functions of AU symmetry. There are 70 symmetry adapted basis functions of AG symmetry. There are 70 symmetry adapted basis functions of AU symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8816363371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 140 RedAO= T EigKep= 2.59D-03 NBF= 70 70 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 70 70 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. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=73174084. 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) = -234.615885930 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 140 NOA= 23 NOB= 23 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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.