Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 209384. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 07-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Ci Opt\D FT Ci Opt Default route: MaxDisk=10GB ----------------------------------------------------------- # opt b3lyp/6-31g geom=connectivity integral=grid=ultrafine ----------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.56695 0.23853 -0.53852 H 0.50894 1.2991 -0.66787 H 1.54263 -0.02509 -0.18717 C -0.48778 -0.21169 0.48932 H -0.42977 -1.27226 0.61868 H -1.46346 0.05192 0.13798 C 0.3009 -0.45825 -1.88585 H 0.75668 -1.40257 -2.09899 C -0.22174 0.48509 1.83666 H -0.67751 1.42941 2.0498 C 0.58964 -0.09776 2.75237 H 0.77449 0.38637 3.6885 H 1.04542 -1.04208 2.53923 C -0.51047 0.1246 -2.80156 H -0.69532 -0.35953 -3.7377 H -0.96625 1.06892 -2.58842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 150.0 estimate D2E/DX2 ! ! D11 D(2,1,7,14) -30.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 30.0 estimate D2E/DX2 ! ! D13 D(3,1,7,14) -150.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -90.0 estimate D2E/DX2 ! ! D15 D(4,1,7,14) 90.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 90.0 estimate D2E/DX2 ! ! D17 D(1,4,9,11) -90.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -150.0 estimate D2E/DX2 ! ! D19 D(5,4,9,11) 30.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -30.0 estimate D2E/DX2 ! ! D21 D(6,4,9,11) 150.0 estimate D2E/DX2 ! ! D22 D(1,7,14,15) 180.0 estimate D2E/DX2 ! ! D23 D(1,7,14,16) 0.0 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 0.0 estimate D2E/DX2 ! ! D25 D(8,7,14,16) -180.0 estimate D2E/DX2 ! ! D26 D(4,9,11,12) -180.0 estimate D2E/DX2 ! ! D27 D(4,9,11,13) 0.0001 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 0.0 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566946 0.238531 -0.538516 2 1 0 0.508936 1.299097 -0.667873 3 1 0 1.542632 -0.025088 -0.187172 4 6 0 -0.487779 -0.211694 0.489323 5 1 0 -0.429769 -1.272261 0.618679 6 1 0 -1.463464 0.051925 0.137979 7 6 0 0.300904 -0.458253 -1.885852 8 1 0 0.756680 -1.402573 -2.098990 9 6 0 -0.221736 0.485090 1.836658 10 1 0 -0.677512 1.429410 2.049796 11 6 0 0.589640 -0.097762 2.752365 12 1 0 0.774487 0.386367 3.688502 13 1 0 1.045417 -1.042081 2.539227 14 6 0 -0.510473 0.124598 -2.801559 15 1 0 -0.695321 -0.359531 -3.737695 16 1 0 -0.966249 1.068918 -2.588421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 H 2.272510 3.067328 2.483995 3.109057 2.968226 9 C 2.514809 2.732978 2.732978 1.540000 2.148263 10 H 3.109057 2.968226 3.471114 2.272510 3.067328 11 C 3.308098 3.695370 3.091012 2.509019 2.640315 12 H 4.234691 4.458878 3.972429 3.490808 3.691218 13 H 3.367700 4.006796 2.952075 2.691159 2.432624 14 C 2.509019 2.640315 3.327561 3.308098 3.695370 15 H 3.490808 3.691218 4.210284 4.234691 4.458877 16 H 2.691159 2.432624 3.641061 3.367701 4.006797 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 3.471114 1.070000 0.000000 9 C 2.148263 3.875582 4.473243 0.000000 10 H 2.483995 4.473243 5.223932 1.070000 0.000000 11 C 3.327561 4.661157 5.026538 1.355200 2.105120 12 H 4.210284 5.657834 6.057697 2.105120 2.425200 13 H 3.641061 4.525094 4.661157 2.105120 3.052261 14 C 3.091012 1.355200 2.105120 4.661157 5.026538 15 H 3.972428 2.105120 2.425200 5.657834 6.057696 16 H 2.952076 2.105120 3.052261 4.525095 4.661157 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.666196 6.621219 5.683831 0.000000 15 H 6.621218 7.606911 6.549488 1.070000 0.000000 16 H 5.683831 6.549488 5.898804 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.455164 0.316238 0.534527 2 1 0 -0.548759 -0.352706 1.364378 3 1 0 -0.027299 1.238989 0.866733 4 6 0 0.455164 -0.316238 -0.534527 5 1 0 0.548759 0.352706 -1.364378 6 1 0 0.027299 -1.238989 -0.866733 7 6 0 -1.846592 0.583422 -0.068914 8 1 0 -2.053432 1.520366 -0.542467 9 6 0 1.846592 -0.583422 0.068914 10 1 0 2.053432 -1.520366 0.542467 11 6 0 2.809078 0.368136 0.000167 12 1 0 3.775850 0.182495 0.419441 13 1 0 2.602238 1.305081 -0.473385 14 6 0 -2.809078 -0.368136 -0.000167 15 1 0 -3.775849 -0.182495 -0.419441 16 1 0 -2.602238 -1.305080 0.473386 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9781214 1.4814250 1.4308005 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8816346203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 74 RedAO= T EigKep= 5.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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=4784808. 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) = -234.548925685 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0052 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18342 -10.18339 -10.17541 -10.17529 -10.16832 Alpha occ. eigenvalues -- -10.16832 -0.81061 -0.76631 -0.70870 -0.63215 Alpha occ. eigenvalues -- -0.55669 -0.55534 -0.48688 -0.45542 -0.44303 Alpha occ. eigenvalues -- -0.40518 -0.38839 -0.38373 -0.36571 -0.34286 Alpha occ. eigenvalues -- -0.32367 -0.25735 -0.24082 Alpha virt. eigenvalues -- 0.01164 0.02540 0.10582 0.12416 0.13675 Alpha virt. eigenvalues -- 0.14686 0.16573 0.16578 0.19261 0.19681 Alpha virt. eigenvalues -- 0.19921 0.20899 0.24457 0.29103 0.30565 Alpha virt. eigenvalues -- 0.34258 0.36419 0.51226 0.52367 0.55816 Alpha virt. eigenvalues -- 0.55909 0.57565 0.59562 0.60203 0.64142 Alpha virt. eigenvalues -- 0.65981 0.66160 0.70176 0.70938 0.71246 Alpha virt. eigenvalues -- 0.74524 0.80575 0.83891 0.85961 0.88353 Alpha virt. eigenvalues -- 0.89880 0.93870 0.95449 0.95576 0.98600 Alpha virt. eigenvalues -- 0.98752 1.01340 1.02720 1.03187 1.15044 Alpha virt. eigenvalues -- 1.21901 1.27063 1.36232 1.37752 1.47234 Alpha virt. eigenvalues -- 1.64922 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.117319 0.380983 0.368517 0.321185 -0.041910 -0.043258 2 H 0.380983 0.597354 -0.037048 -0.041910 0.006188 -0.005634 3 H 0.368517 -0.037048 0.603061 -0.043258 -0.005634 0.006465 4 C 0.321185 -0.041910 -0.043258 5.117319 0.380983 0.368517 5 H -0.041910 0.006188 -0.005634 0.380983 0.597354 -0.037048 6 H -0.043258 -0.005634 0.006465 0.368517 -0.037048 0.603061 7 C 0.337496 -0.040283 -0.031950 -0.054865 -0.001345 -0.002056 8 H -0.044192 0.004189 -0.004000 0.000593 0.001925 -0.000109 9 C -0.054865 -0.001345 -0.002056 0.337496 -0.040283 -0.031950 10 H 0.000593 0.001925 -0.000109 -0.044192 0.004189 -0.004000 11 C -0.006529 -0.000051 0.004722 -0.043827 -0.007664 0.004267 12 H -0.000041 0.000006 -0.000159 0.004851 0.000148 -0.000235 13 H 0.000360 0.000059 0.000911 -0.011204 0.004786 0.000251 14 C -0.043827 -0.007664 0.004267 -0.006529 -0.000051 0.004722 15 H 0.004851 0.000148 -0.000235 -0.000041 0.000006 -0.000159 16 H -0.011204 0.004786 0.000251 0.000360 0.000059 0.000911 7 8 9 10 11 12 1 C 0.337496 -0.044192 -0.054865 0.000593 -0.006529 -0.000041 2 H -0.040283 0.004189 -0.001345 0.001925 -0.000051 0.000006 3 H -0.031950 -0.004000 -0.002056 -0.000109 0.004722 -0.000159 4 C -0.054865 0.000593 0.337496 -0.044192 -0.043827 0.004851 5 H -0.001345 0.001925 -0.040283 0.004189 -0.007664 0.000148 6 H -0.002056 -0.000109 -0.031950 -0.004000 0.004267 -0.000235 7 C 4.910127 0.372905 0.007216 -0.000105 0.000139 0.000004 8 H 0.372905 0.597085 -0.000105 0.000001 -0.000001 0.000000 9 C 0.007216 -0.000105 4.910127 0.372905 0.636480 -0.029834 10 H -0.000105 0.000001 0.372905 0.597085 -0.046007 -0.006947 11 C 0.000139 -0.000001 0.636480 -0.046007 5.000045 0.368717 12 H 0.000004 0.000000 -0.029834 -0.006947 0.368717 0.581684 13 H -0.000069 0.000002 -0.044402 0.005574 0.379858 -0.039514 14 C 0.636480 -0.046007 0.000139 -0.000001 -0.000004 0.000000 15 H -0.029834 -0.006947 0.000004 0.000000 0.000000 0.000000 16 H -0.044402 0.005574 -0.000069 0.000002 0.000000 0.000000 13 14 15 16 1 C 0.000360 -0.043827 0.004851 -0.011204 2 H 0.000059 -0.007664 0.000148 0.004786 3 H 0.000911 0.004267 -0.000235 0.000251 4 C -0.011204 -0.006529 -0.000041 0.000360 5 H 0.004786 -0.000051 0.000006 0.000059 6 H 0.000251 0.004722 -0.000159 0.000911 7 C -0.000069 0.636480 -0.029834 -0.044402 8 H 0.000002 -0.046007 -0.006947 0.005574 9 C -0.044402 0.000139 0.000004 -0.000069 10 H 0.005574 -0.000001 0.000000 0.000002 11 C 0.379858 -0.000004 0.000000 0.000000 12 H -0.039514 0.000000 0.000000 0.000000 13 H 0.583267 0.000000 0.000000 0.000000 14 C 0.000000 5.000045 0.368717 0.379858 15 H 0.000000 0.368717 0.581684 -0.039514 16 H 0.000000 0.379858 -0.039514 0.583267 Mulliken charges: 1 1 C -0.285478 2 H 0.138297 3 H 0.136256 4 C -0.285478 5 H 0.138297 6 H 0.136256 7 C -0.059457 8 H 0.119087 9 C -0.059457 10 H 0.119087 11 C -0.290145 12 H 0.121319 13 H 0.120121 14 C -0.290145 15 H 0.121319 16 H 0.120121 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010925 4 C -0.010925 7 C 0.059630 9 C 0.059630 11 C -0.048704 14 C -0.048704 Electronic spatial extent (au): = 862.5769 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= -38.9043 YY= -36.1399 ZZ= -39.8970 XY= 0.0375 XZ= 1.4063 YZ= -1.9465 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5906 YY= 2.1738 ZZ= -1.5832 XY= 0.0375 XZ= 1.4063 YZ= -1.9465 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= -945.6700 YYYY= -117.8031 ZZZZ= -89.4999 XXXY= 2.6181 XXXZ= 30.8491 YYYX= -1.5645 YYYZ= -3.8530 ZZZX= -0.1824 ZZZY= -2.4966 XXYY= -178.9677 XXZZ= -190.3736 YYZZ= -34.5001 XXYZ= -11.2931 YYXZ= 0.6592 ZZXY= -0.1113 N-N= 2.138816346203D+02 E-N=-9.707116801558D+02 KE= 2.333289851871D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016628454 -0.029528637 -0.024339797 2 1 0.001331080 0.017537051 -0.002122037 3 1 0.016296544 -0.001250049 0.007900488 4 6 0.016628481 0.029528644 0.024339783 5 1 -0.001331082 -0.017537047 0.002122038 6 1 -0.016296549 0.001250050 -0.007900488 7 6 -0.015008172 0.037591304 -0.003270836 8 1 0.006173456 -0.011995492 0.000874730 9 6 0.015008171 -0.037591321 0.003270842 10 1 -0.006173489 0.011995483 -0.000874714 11 6 -0.021792487 0.021175570 -0.017899380 12 1 0.006123004 0.001516700 0.011040668 13 1 0.006193293 -0.010858518 0.002165049 14 6 0.021792532 -0.021175533 0.017899356 15 1 -0.006122999 -0.001516697 -0.011040670 16 1 -0.006193329 0.010858492 -0.002165032 ------------------------------------------------------------------- Cartesian Forces: Max 0.037591321 RMS 0.015522049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017762159 RMS 0.007558680 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.32791955D-02 EMin= 2.36824054D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06271431 RMS(Int)= 0.00133471 Iteration 2 RMS(Cart)= 0.00187920 RMS(Int)= 0.00019442 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00019442 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01757 0.00000 0.04556 0.04556 2.06757 R2 2.02201 0.01776 0.00000 0.04607 0.04607 2.06807 R3 2.91018 0.01213 0.00000 0.04064 0.04064 2.95082 R4 2.91018 -0.00835 0.00000 -0.02797 -0.02797 2.88221 R5 2.02201 0.01757 0.00000 0.04556 0.04556 2.06757 R6 2.02201 0.01776 0.00000 0.04607 0.04607 2.06807 R7 2.91018 -0.00835 0.00000 -0.02797 -0.02797 2.88221 R8 2.02201 0.01304 0.00000 0.03382 0.03382 2.05583 R9 2.56096 -0.01394 0.00000 -0.02522 -0.02522 2.53574 R10 2.02201 0.01304 0.00000 0.03382 0.03382 2.05583 R11 2.56096 -0.01394 0.00000 -0.02522 -0.02522 2.53574 R12 2.02201 0.01140 0.00000 0.02958 0.02958 2.05158 R13 2.02201 0.01179 0.00000 0.03058 0.03058 2.05258 R14 2.02201 0.01140 0.00000 0.02958 0.02958 2.05158 R15 2.02201 0.01179 0.00000 0.03058 0.03058 2.05258 A1 1.91063 -0.00027 0.00000 -0.02709 -0.02726 1.88337 A2 1.91063 -0.00067 0.00000 0.00423 0.00394 1.91458 A3 1.91063 -0.00351 0.00000 -0.01107 -0.01147 1.89916 A4 1.91063 -0.00429 0.00000 -0.02315 -0.02355 1.88708 A5 1.91063 -0.00059 0.00000 0.00910 0.00924 1.91988 A6 1.91063 0.00934 0.00000 0.04799 0.04772 1.95836 A7 1.91063 -0.00067 0.00000 0.00423 0.00394 1.91458 A8 1.91063 -0.00429 0.00000 -0.02315 -0.02355 1.88708 A9 1.91063 0.00934 0.00000 0.04799 0.04772 1.95836 A10 1.91063 -0.00027 0.00000 -0.02709 -0.02726 1.88337 A11 1.91063 -0.00351 0.00000 -0.01107 -0.01147 1.89916 A12 1.91063 -0.00059 0.00000 0.00910 0.00924 1.91988 A13 2.09440 -0.01040 0.00000 -0.04964 -0.04976 2.04463 A14 2.09440 0.01396 0.00000 0.05986 0.05973 2.15412 A15 2.09440 -0.00357 0.00000 -0.01022 -0.01035 2.08404 A16 2.09440 -0.01040 0.00000 -0.04964 -0.04976 2.04463 A17 2.09440 0.01396 0.00000 0.05986 0.05973 2.15412 A18 2.09440 -0.00357 0.00000 -0.01022 -0.01035 2.08404 A19 2.09440 0.00436 0.00000 0.02514 0.02514 2.11953 A20 2.09440 0.00243 0.00000 0.01402 0.01402 2.10841 A21 2.09440 -0.00678 0.00000 -0.03916 -0.03916 2.05524 A22 2.09440 0.00436 0.00000 0.02514 0.02514 2.11953 A23 2.09440 0.00243 0.00000 0.01402 0.01402 2.10841 A24 2.09440 -0.00678 0.00000 -0.03916 -0.03916 2.05524 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.04720 0.00337 0.00000 0.04477 0.04467 1.09186 D3 -1.04720 0.00100 0.00000 0.01842 0.01871 -1.02849 D4 -1.04720 -0.00337 0.00000 -0.04477 -0.04467 -1.09186 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 -0.00237 0.00000 -0.02635 -0.02596 1.02124 D7 1.04720 -0.00100 0.00000 -0.01842 -0.01871 1.02849 D8 -1.04720 0.00237 0.00000 0.02635 0.02596 -1.02124 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.61799 -0.00082 0.00000 0.03655 0.03643 2.65442 D11 -0.52360 -0.00159 0.00000 0.00594 0.00607 -0.51752 D12 0.52360 0.00203 0.00000 0.07095 0.07104 0.59464 D13 -2.61799 0.00125 0.00000 0.04033 0.04069 -2.57731 D14 -1.57080 0.00193 0.00000 0.06434 0.06398 -1.50681 D15 1.57080 0.00115 0.00000 0.03373 0.03363 1.60443 D16 1.57080 -0.00193 0.00000 -0.06434 -0.06398 1.50681 D17 -1.57080 -0.00115 0.00000 -0.03373 -0.03363 -1.60443 D18 -2.61799 0.00082 0.00000 -0.03655 -0.03643 -2.65442 D19 0.52360 0.00159 0.00000 -0.00594 -0.00607 0.51752 D20 -0.52360 -0.00203 0.00000 -0.07095 -0.07104 -0.59464 D21 2.61799 -0.00125 0.00000 -0.04033 -0.04069 2.57731 D22 3.14159 0.00138 0.00000 0.04007 0.04027 -3.10133 D23 0.00000 0.00134 0.00000 0.03909 0.03929 0.03929 D24 0.00000 0.00060 0.00000 0.00946 0.00927 0.00927 D25 -3.14159 0.00056 0.00000 0.00848 0.00829 -3.13331 D26 -3.14159 -0.00138 0.00000 -0.04007 -0.04027 3.10133 D27 0.00000 -0.00134 0.00000 -0.03910 -0.03929 -0.03929 D28 0.00000 -0.00060 0.00000 -0.00946 -0.00927 -0.00926 D29 -3.14159 -0.00056 0.00000 -0.00848 -0.00829 3.13331 Item Value Threshold Converged? Maximum Force 0.017762 0.000450 NO RMS Force 0.007559 0.000300 NO Maximum Displacement 0.243259 0.001800 NO RMS Displacement 0.061994 0.001200 NO Predicted change in Energy=-7.189572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547352 0.242626 -0.571600 2 1 0 0.494409 1.328805 -0.691963 3 1 0 1.555218 -0.009092 -0.227355 4 6 0 -0.468184 -0.215790 0.522406 5 1 0 -0.415242 -1.301969 0.642769 6 1 0 -1.476051 0.035928 0.178161 7 6 0 0.277347 -0.415498 -1.920750 8 1 0 0.727933 -1.389926 -2.096781 9 6 0 -0.198179 0.442334 1.871556 10 1 0 -0.648766 1.416762 2.047587 11 6 0 0.582941 -0.102787 2.816685 12 1 0 0.782979 0.411201 3.751799 13 1 0 1.038004 -1.077766 2.667954 14 6 0 -0.503774 0.129623 -2.865879 15 1 0 -0.703812 -0.384365 -3.800993 16 1 0 -0.958837 1.104602 -2.717148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094109 0.000000 3 H 1.094377 1.769504 0.000000 4 C 1.561508 2.187934 2.167723 0.000000 5 H 2.187934 3.087062 2.512242 1.094109 0.000000 6 H 2.167723 2.512242 3.058605 1.094377 1.769504 7 C 1.525201 2.144674 2.160025 2.562169 2.799490 8 H 2.241431 3.069127 2.466953 3.109570 2.969801 9 C 2.562169 2.799490 2.771934 1.525201 2.144674 10 H 3.109570 2.969801 3.473609 2.241431 3.069127 11 C 3.406032 3.790503 3.196918 2.526134 2.675877 12 H 4.333095 4.546680 4.075128 3.519590 3.746565 13 H 3.532546 4.168468 3.129279 2.759526 2.502711 14 C 2.526134 2.675877 3.349701 3.406032 3.790503 15 H 3.519590 3.746565 4.244401 4.333095 4.546680 16 H 2.759526 2.502711 3.709428 3.532546 4.168468 6 7 8 9 10 6 H 0.000000 7 C 2.771934 0.000000 8 H 3.473609 1.087899 0.000000 9 C 2.160025 3.917089 4.467948 0.000000 10 H 2.466953 4.467948 5.191202 1.087899 0.000000 11 C 3.349701 4.757570 5.081328 1.341855 2.101819 12 H 4.244401 5.754730 6.119883 2.121074 2.442414 13 H 3.709428 4.698234 4.785006 2.114971 3.074527 14 C 3.196918 1.341855 2.101819 4.757570 5.081328 15 H 4.075128 2.121074 2.442414 5.754729 6.119883 16 H 3.129279 2.114971 3.074527 4.698234 4.785006 11 12 13 14 15 11 C 0.000000 12 H 1.085651 0.000000 13 H 1.086180 1.859242 0.000000 14 C 5.790207 6.747495 5.870109 0.000000 15 H 6.747495 7.738743 6.735132 1.085651 0.000000 16 H 5.870109 6.735132 6.144056 1.086180 1.859242 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.491796 0.293534 0.530615 2 1 0 -0.585901 -0.401392 1.370435 3 1 0 -0.064353 1.226104 0.911752 4 6 0 0.491795 -0.293534 -0.530615 5 1 0 0.585901 0.401392 -1.370435 6 1 0 0.064353 -1.226104 -0.911752 7 6 0 -1.877902 0.553967 -0.050005 8 1 0 -2.039462 1.512595 -0.538323 9 6 0 1.877902 -0.553967 0.050005 10 1 0 2.039462 -1.512595 0.538323 11 6 0 2.874581 0.343791 0.014825 12 1 0 3.838110 0.138378 0.470954 13 1 0 2.740588 1.304790 -0.473349 14 6 0 -2.874580 -0.343791 -0.014825 15 1 0 -3.838110 -0.138379 -0.470954 16 1 0 -2.740588 -1.304790 0.473349 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4951131 1.4187497 1.3784397 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9252392089 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 74 RedAO= T EigKep= 5.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Ci Opt\DFT Ci Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.011142 0.002278 0.001383 Ang= -1.31 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=4784808. 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) = -234.556715668 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003397202 -0.007967712 -0.007382996 2 1 0.000013715 0.002289339 0.002023642 3 1 0.001894772 0.001395797 0.000592577 4 6 0.003397207 0.007967718 0.007382999 5 1 -0.000013714 -0.002289342 -0.002023643 6 1 -0.001894774 -0.001395797 -0.000592579 7 6 -0.002806510 0.007117662 0.003381014 8 1 0.000106747 -0.001883263 0.001242892 9 6 0.002806509 -0.007117665 -0.003381015 10 1 -0.000106751 0.001883262 -0.001242890 11 6 -0.004646021 0.004207238 -0.003264196 12 1 0.000933111 -0.001685196 0.000755754 13 1 0.001338357 -0.000842517 0.001981016 14 6 0.004646017 -0.004207238 0.003264199 15 1 -0.000933103 0.001685200 -0.000755757 16 1 -0.001338360 0.000842516 -0.001981014 ------------------------------------------------------------------- Cartesian Forces: Max 0.007967718 RMS 0.003418579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006032449 RMS 0.001709150 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.79D-03 DEPred=-7.19D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 5.0454D-01 8.6267D-01 Trust test= 1.08D+00 RLast= 2.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00237 0.01241 0.01256 Eigenvalues --- 0.02680 0.02681 0.02681 0.02723 0.04010 Eigenvalues --- 0.04012 0.05265 0.05340 0.09071 0.09107 Eigenvalues --- 0.12709 0.12887 0.14799 0.15995 0.15997 Eigenvalues --- 0.16000 0.16000 0.16027 0.20533 0.21981 Eigenvalues --- 0.22001 0.22444 0.27299 0.28519 0.29146 Eigenvalues --- 0.36984 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38661 Eigenvalues --- 0.53460 0.53930 RFO step: Lambda=-2.38406881D-03 EMin= 2.33397904D-03 Quartic linear search produced a step of 0.23529. Iteration 1 RMS(Cart)= 0.10303056 RMS(Int)= 0.00388409 Iteration 2 RMS(Cart)= 0.00496079 RMS(Int)= 0.00007062 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00007030 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06757 0.00205 0.01072 -0.00016 0.01056 2.07812 R2 2.06807 0.00161 0.01084 -0.00167 0.00917 2.07725 R3 2.95082 -0.00166 0.00956 -0.01315 -0.00359 2.94723 R4 2.88221 -0.00603 -0.00658 -0.02130 -0.02788 2.85433 R5 2.06757 0.00205 0.01072 -0.00016 0.01056 2.07812 R6 2.06807 0.00161 0.01084 -0.00167 0.00917 2.07725 R7 2.88221 -0.00603 -0.00658 -0.02130 -0.02788 2.85433 R8 2.05583 0.00153 0.00796 -0.00009 0.00786 2.06370 R9 2.53574 -0.00244 -0.00593 -0.00172 -0.00765 2.52808 R10 2.05583 0.00153 0.00796 -0.00009 0.00786 2.06370 R11 2.53574 -0.00244 -0.00593 -0.00172 -0.00765 2.52808 R12 2.05158 0.00003 0.00696 -0.00434 0.00262 2.05420 R13 2.05258 0.00105 0.00719 -0.00118 0.00601 2.05860 R14 2.05158 0.00003 0.00696 -0.00434 0.00262 2.05420 R15 2.05258 0.00105 0.00719 -0.00118 0.00601 2.05860 A1 1.88337 -0.00072 -0.00641 -0.01088 -0.01748 1.86590 A2 1.91458 -0.00103 0.00093 -0.01122 -0.01049 1.90409 A3 1.89916 0.00153 -0.00270 0.02166 0.01889 1.91804 A4 1.88708 0.00011 -0.00554 0.00100 -0.00471 1.88237 A5 1.91988 0.00027 0.00218 0.00389 0.00611 1.92599 A6 1.95836 -0.00021 0.01123 -0.00504 0.00611 1.96447 A7 1.91458 -0.00103 0.00093 -0.01122 -0.01049 1.90409 A8 1.88708 0.00011 -0.00554 0.00100 -0.00471 1.88237 A9 1.95836 -0.00021 0.01123 -0.00504 0.00611 1.96447 A10 1.88337 -0.00072 -0.00641 -0.01088 -0.01748 1.86590 A11 1.89916 0.00153 -0.00270 0.02166 0.01889 1.91804 A12 1.91988 0.00027 0.00218 0.00389 0.00611 1.92599 A13 2.04463 -0.00292 -0.01171 -0.01068 -0.02242 2.02221 A14 2.15412 0.00353 0.01405 0.01030 0.02432 2.17844 A15 2.08404 -0.00061 -0.00244 0.00064 -0.00183 2.08221 A16 2.04463 -0.00292 -0.01171 -0.01068 -0.02242 2.02221 A17 2.15412 0.00353 0.01405 0.01030 0.02432 2.17844 A18 2.08404 -0.00061 -0.00244 0.00064 -0.00183 2.08221 A19 2.11953 0.00122 0.00591 0.00530 0.01118 2.13071 A20 2.10841 0.00176 0.00330 0.01101 0.01428 2.12269 A21 2.05524 -0.00298 -0.00921 -0.01629 -0.02553 2.02971 A22 2.11953 0.00122 0.00591 0.00530 0.01118 2.13071 A23 2.10841 0.00176 0.00330 0.01101 0.01428 2.12269 A24 2.05524 -0.00298 -0.00921 -0.01629 -0.02553 2.02971 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.09186 0.00137 0.01051 0.01870 0.02907 1.12093 D3 -1.02849 0.00109 0.00440 0.01634 0.02073 -1.00776 D4 -1.09186 -0.00137 -0.01051 -0.01870 -0.02907 -1.12093 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.02124 -0.00028 -0.00611 -0.00236 -0.00834 1.01290 D7 1.02849 -0.00109 -0.00440 -0.01634 -0.02073 1.00776 D8 -1.02124 0.00028 0.00611 0.00236 0.00834 -1.01290 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.65442 0.00088 0.00857 0.16365 0.17215 2.82657 D11 -0.51752 0.00093 0.00143 0.17346 0.17487 -0.34266 D12 0.59464 0.00069 0.01671 0.16173 0.17848 0.77312 D13 -2.57731 0.00074 0.00957 0.17154 0.18120 -2.39611 D14 -1.50681 0.00050 0.01505 0.16113 0.17614 -1.33068 D15 1.60443 0.00055 0.00791 0.17094 0.17885 1.78328 D16 1.50681 -0.00050 -0.01505 -0.16113 -0.17614 1.33068 D17 -1.60443 -0.00055 -0.00791 -0.17094 -0.17885 -1.78328 D18 -2.65442 -0.00088 -0.00857 -0.16365 -0.17215 -2.82657 D19 0.51752 -0.00093 -0.00143 -0.17346 -0.17487 0.34266 D20 -0.59464 -0.00069 -0.01671 -0.16173 -0.17848 -0.77312 D21 2.57731 -0.00074 -0.00957 -0.17154 -0.18120 2.39611 D22 -3.10133 -0.00027 0.00947 -0.02037 -0.01086 -3.11219 D23 0.03929 0.00009 0.00924 -0.00531 0.00397 0.04325 D24 0.00927 -0.00025 0.00218 -0.01053 -0.00838 0.00089 D25 -3.13331 0.00011 0.00195 0.00453 0.00645 -3.12686 D26 3.10133 0.00027 -0.00947 0.02036 0.01086 3.11219 D27 -0.03929 -0.00009 -0.00924 0.00531 -0.00397 -0.04325 D28 -0.00926 0.00025 -0.00218 0.01053 0.00838 -0.00089 D29 3.13331 -0.00011 -0.00195 -0.00453 -0.00645 3.12686 Item Value Threshold Converged? Maximum Force 0.006032 0.000450 NO RMS Force 0.001709 0.000300 NO Maximum Displacement 0.265339 0.001800 NO RMS Displacement 0.102885 0.001200 NO Predicted change in Energy=-1.749064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499327 0.274493 -0.597807 2 1 0 0.369588 1.362089 -0.695946 3 1 0 1.542732 0.102800 -0.297577 4 6 0 -0.420160 -0.247656 0.548614 5 1 0 -0.290421 -1.335253 0.646752 6 1 0 -1.463565 -0.075963 0.248383 7 6 0 0.215653 -0.398395 -1.920001 8 1 0 0.600102 -1.414663 -2.029516 9 6 0 -0.136486 0.425231 1.870808 10 1 0 -0.520935 1.441500 1.980323 11 6 0 0.562434 -0.121807 2.871798 12 1 0 0.762985 0.413919 3.796147 13 1 0 0.951751 -1.137247 2.808365 14 6 0 -0.483267 0.148644 -2.920992 15 1 0 -0.683818 -0.387083 -3.845341 16 1 0 -0.872584 1.164084 -2.857559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099695 0.000000 3 H 1.099232 1.766571 0.000000 4 C 1.559608 2.182638 2.166057 0.000000 5 H 2.182638 3.084494 2.514001 1.099695 0.000000 6 H 2.166057 2.514001 3.060694 1.099232 1.766571 7 C 1.510446 2.149724 2.155133 2.553633 2.778855 8 H 2.216573 3.088997 2.488144 3.008254 2.821657 9 C 2.553633 2.778855 2.761453 1.510446 2.149724 10 H 3.008254 2.821657 3.352561 2.216573 3.088997 11 C 3.492735 3.868841 3.325112 2.525572 2.674068 12 H 4.404065 4.607894 4.178920 3.519089 3.753393 13 H 3.714796 4.343477 3.396152 2.789263 2.500954 14 C 2.525572 2.674068 3.314978 3.492735 3.868841 15 H 3.519089 3.753392 4.217124 4.404065 4.607894 16 H 2.789263 2.500954 3.676083 3.714796 4.343477 6 7 8 9 10 6 H 0.000000 7 C 2.761453 0.000000 8 H 3.352561 1.092061 0.000000 9 C 2.155133 3.895202 4.374963 0.000000 10 H 2.488144 4.374963 5.049079 1.092061 0.000000 11 C 3.314978 4.812286 5.069100 1.337805 2.100559 12 H 4.217124 5.799464 6.108076 2.125113 2.449814 13 H 3.676083 4.842024 4.858571 2.122407 3.082920 14 C 3.325112 1.337805 2.100559 4.812286 5.069100 15 H 4.178920 2.125113 2.449814 5.799464 6.108077 16 H 3.396152 2.122407 3.082920 4.842024 4.858571 11 12 13 14 15 11 C 0.000000 12 H 1.087035 0.000000 13 H 1.089362 1.848638 0.000000 14 C 5.892626 6.836919 6.044694 0.000000 15 H 6.836919 7.818387 6.892723 1.087035 0.000000 16 H 6.044694 6.892723 6.381773 1.089362 1.848638 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.522522 0.106301 0.569004 2 1 0 -0.615117 -0.822448 1.150538 3 1 0 -0.127008 0.872382 1.250912 4 6 0 0.522522 -0.106301 -0.569004 5 1 0 0.615117 0.822448 -1.150538 6 1 0 0.127008 -0.872382 -1.250912 7 6 0 -1.876358 0.520218 0.042462 8 1 0 -1.965024 1.560245 -0.278599 9 6 0 1.876358 -0.520218 -0.042462 10 1 0 1.965024 -1.560245 0.278599 11 6 0 2.930498 0.294543 0.078678 12 1 0 3.878228 -0.044673 0.489025 13 1 0 2.888175 1.334784 -0.241974 14 6 0 -2.930498 -0.294543 -0.078678 15 1 0 -3.878228 0.044673 -0.489025 16 1 0 -2.888175 -1.334784 0.241974 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5359055 1.3764625 1.3535089 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6348528160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 74 RedAO= T EigKep= 4.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Ci Opt\DFT Ci Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992213 -0.124494 0.002420 0.003123 Ang= -14.31 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=4784808. 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) = -234.558718912 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103303 0.001137250 -0.000301303 2 1 -0.000187073 -0.000848312 0.000180220 3 1 -0.000276675 0.000489968 -0.000652154 4 6 -0.000103310 -0.001137250 0.000301309 5 1 0.000187073 0.000848311 -0.000180220 6 1 0.000276675 -0.000489969 0.000652152 7 6 0.000665378 -0.000361624 0.001636589 8 1 -0.001103762 0.000147039 0.000465489 9 6 -0.000665372 0.000361627 -0.001636593 10 1 0.001103763 -0.000147039 -0.000465490 11 6 -0.000233925 -0.001086909 0.001594516 12 1 -0.000125999 -0.000406411 -0.000592265 13 1 0.000004466 0.000980339 0.000056683 14 6 0.000233926 0.001086909 -0.001594515 15 1 0.000125996 0.000406410 0.000592267 16 1 -0.000004464 -0.000980338 -0.000056684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636593 RMS 0.000733344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001030684 RMS 0.000462319 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.00D-03 DEPred=-1.75D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.22D-01 DXNew= 8.4853D-01 1.8667D+00 Trust test= 1.15D+00 RLast= 6.22D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00162 0.00237 0.00237 0.01253 0.01271 Eigenvalues --- 0.02681 0.02682 0.02709 0.02723 0.03920 Eigenvalues --- 0.03939 0.05340 0.05357 0.09155 0.09371 Eigenvalues --- 0.12766 0.13026 0.15204 0.15996 0.15997 Eigenvalues --- 0.16000 0.16000 0.16025 0.20378 0.21950 Eigenvalues --- 0.22001 0.22421 0.27260 0.28519 0.29349 Eigenvalues --- 0.37110 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.39353 Eigenvalues --- 0.53930 0.54091 RFO step: Lambda=-8.16935139D-04 EMin= 1.62061010D-03 Quartic linear search produced a step of 0.60588. Iteration 1 RMS(Cart)= 0.10968278 RMS(Int)= 0.01155240 Iteration 2 RMS(Cart)= 0.01487276 RMS(Int)= 0.00008820 Iteration 3 RMS(Cart)= 0.00012059 RMS(Int)= 0.00002986 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07812 -0.00083 0.00640 -0.00590 0.00049 2.07862 R2 2.07725 -0.00052 0.00556 -0.00402 0.00153 2.07878 R3 2.94723 -0.00010 -0.00218 0.00285 0.00068 2.94791 R4 2.85433 -0.00103 -0.01689 0.00553 -0.01137 2.84296 R5 2.07812 -0.00083 0.00640 -0.00590 0.00049 2.07862 R6 2.07725 -0.00052 0.00556 -0.00402 0.00153 2.07878 R7 2.85433 -0.00103 -0.01689 0.00553 -0.01137 2.84296 R8 2.06370 -0.00057 0.00476 -0.00421 0.00056 2.06425 R9 2.52808 0.00082 -0.00464 0.00447 -0.00016 2.52792 R10 2.06370 -0.00057 0.00476 -0.00421 0.00056 2.06425 R11 2.52808 0.00082 -0.00464 0.00447 -0.00016 2.52792 R12 2.05420 -0.00073 0.00158 -0.00274 -0.00115 2.05305 R13 2.05860 -0.00092 0.00364 -0.00491 -0.00127 2.05733 R14 2.05420 -0.00073 0.00158 -0.00274 -0.00115 2.05305 R15 2.05860 -0.00092 0.00364 -0.00491 -0.00127 2.05733 A1 1.86590 -0.00014 -0.01059 0.00526 -0.00541 1.86048 A2 1.90409 0.00029 -0.00636 0.00936 0.00291 1.90700 A3 1.91804 0.00019 0.01144 -0.00611 0.00534 1.92338 A4 1.88237 0.00029 -0.00285 0.00238 -0.00052 1.88185 A5 1.92599 -0.00008 0.00370 -0.00617 -0.00246 1.92354 A6 1.96447 -0.00053 0.00370 -0.00392 -0.00023 1.96424 A7 1.90409 0.00029 -0.00636 0.00936 0.00291 1.90700 A8 1.88237 0.00029 -0.00285 0.00238 -0.00052 1.88185 A9 1.96447 -0.00053 0.00370 -0.00392 -0.00023 1.96424 A10 1.86590 -0.00014 -0.01059 0.00526 -0.00541 1.86048 A11 1.91804 0.00019 0.01144 -0.00611 0.00534 1.92338 A12 1.92599 -0.00008 0.00370 -0.00617 -0.00246 1.92354 A13 2.02221 -0.00025 -0.01358 0.00575 -0.00784 2.01437 A14 2.17844 0.00047 0.01473 -0.00475 0.00998 2.18842 A15 2.08221 -0.00022 -0.00111 -0.00117 -0.00228 2.07993 A16 2.02221 -0.00025 -0.01358 0.00575 -0.00784 2.01437 A17 2.17844 0.00047 0.01473 -0.00475 0.00998 2.18842 A18 2.08221 -0.00022 -0.00111 -0.00117 -0.00228 2.07993 A19 2.13071 -0.00003 0.00677 -0.00391 0.00282 2.13354 A20 2.12269 0.00017 0.00865 -0.00401 0.00460 2.12729 A21 2.02971 -0.00013 -0.01547 0.00816 -0.00735 2.02235 A22 2.13071 -0.00003 0.00677 -0.00391 0.00282 2.13354 A23 2.12269 0.00017 0.00865 -0.00401 0.00460 2.12729 A24 2.02971 -0.00013 -0.01547 0.00816 -0.00735 2.02235 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.12093 -0.00014 0.01761 -0.01240 0.00515 1.12608 D3 -1.00776 0.00009 0.01256 -0.00378 0.00874 -0.99902 D4 -1.12093 0.00014 -0.01761 0.01240 -0.00515 -1.12608 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 1.01290 0.00023 -0.00505 0.00862 0.00359 1.01649 D7 1.00776 -0.00009 -0.01256 0.00378 -0.00874 0.99902 D8 -1.01290 -0.00023 0.00505 -0.00862 -0.00359 -1.01649 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.82657 0.00046 0.10430 0.11929 0.22356 3.05014 D11 -0.34266 0.00044 0.10595 0.11213 0.21804 -0.12462 D12 0.77312 0.00057 0.10814 0.12029 0.22844 1.00156 D13 -2.39611 0.00055 0.10978 0.11313 0.22292 -2.17319 D14 -1.33068 0.00061 0.10672 0.12423 0.23098 -1.09970 D15 1.78328 0.00059 0.10836 0.11707 0.22545 2.00873 D16 1.33068 -0.00061 -0.10672 -0.12423 -0.23098 1.09970 D17 -1.78328 -0.00059 -0.10836 -0.11707 -0.22545 -2.00873 D18 -2.82657 -0.00046 -0.10430 -0.11929 -0.22356 -3.05014 D19 0.34266 -0.00044 -0.10595 -0.11213 -0.21804 0.12462 D20 -0.77312 -0.00057 -0.10814 -0.12029 -0.22844 -1.00156 D21 2.39611 -0.00055 -0.10978 -0.11313 -0.22292 2.17319 D22 -3.11219 -0.00001 -0.00658 0.00923 0.00264 -3.10954 D23 0.04325 -0.00027 0.00240 -0.01224 -0.00984 0.03342 D24 0.00089 -0.00003 -0.00508 0.00193 -0.00314 -0.00225 D25 -3.12686 -0.00029 0.00391 -0.01953 -0.01562 3.14071 D26 3.11219 0.00001 0.00658 -0.00922 -0.00264 3.10954 D27 -0.04325 0.00027 -0.00240 0.01224 0.00984 -0.03342 D28 -0.00089 0.00003 0.00507 -0.00193 0.00314 0.00225 D29 3.12686 0.00029 -0.00391 0.01953 0.01562 -3.14071 Item Value Threshold Converged? Maximum Force 0.001031 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.319745 0.001800 NO RMS Displacement 0.123093 0.001200 NO Predicted change in Energy=-9.964435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438637 0.315930 -0.622607 2 1 0 0.207715 1.388004 -0.707685 3 1 0 1.509944 0.243250 -0.383624 4 6 0 -0.359469 -0.289094 0.573413 5 1 0 -0.128547 -1.361168 0.658492 6 1 0 -1.430777 -0.216413 0.334431 7 6 0 0.147552 -0.382970 -1.922653 8 1 0 0.430901 -1.437208 -1.961854 9 6 0 -0.068384 0.409807 1.873459 10 1 0 -0.351733 1.464044 1.912660 11 6 0 0.527460 -0.145122 2.934832 12 1 0 0.739280 0.416767 3.840224 13 1 0 0.829105 -1.191155 2.943374 14 6 0 -0.448293 0.171958 -2.984026 15 1 0 -0.660113 -0.389931 -3.889418 16 1 0 -0.749938 1.217991 -2.992568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099957 0.000000 3 H 1.100043 1.763882 0.000000 4 C 1.559965 2.185307 2.166568 0.000000 5 H 2.185307 3.088277 2.518891 1.099957 0.000000 6 H 2.166568 2.518891 3.061818 1.100043 1.763882 7 C 1.504431 2.148515 2.148691 2.548771 2.774060 8 H 2.206158 3.099125 2.545404 2.893169 2.680480 9 C 2.548771 2.774060 2.759219 1.504431 2.148515 10 H 2.893169 2.680480 3.198297 2.206158 3.099125 11 C 3.588291 3.964927 3.482565 2.526593 2.662863 12 H 4.474083 4.680742 4.297083 3.518173 3.746678 13 H 3.891014 4.513139 3.686458 2.800560 2.483282 14 C 2.526593 2.662863 3.256050 3.588291 3.964927 15 H 3.518173 3.746678 4.171409 4.474083 4.680741 16 H 2.800560 2.483282 3.586610 3.891014 4.513139 6 7 8 9 10 6 H 0.000000 7 C 2.759219 0.000000 8 H 3.198297 1.092355 0.000000 9 C 2.148691 3.884018 4.286067 0.000000 10 H 2.545404 4.286067 4.903227 1.092355 0.000000 11 C 3.256050 4.878121 5.065209 1.337718 2.099341 12 H 4.171409 5.848117 6.098887 2.126155 2.450021 13 H 3.586610 4.979548 4.927511 2.124449 3.083315 14 C 3.482565 1.337718 2.099341 4.878121 5.065209 15 H 4.297083 2.126155 2.450021 5.848117 6.098887 16 H 3.686458 2.124449 3.083315 4.979548 4.927511 11 12 13 14 15 11 C 0.000000 12 H 1.086426 0.000000 13 H 1.088691 1.843318 0.000000 14 C 6.007122 6.931136 6.214812 0.000000 15 H 6.931136 7.896608 7.038947 1.086426 0.000000 16 H 6.214812 7.038947 6.597936 1.088691 1.843318 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.555693 -0.171902 0.519642 2 1 0 -0.659169 -1.264574 0.592211 3 1 0 -0.214623 0.177589 1.505351 4 6 0 0.555693 0.171902 -0.519642 5 1 0 0.659169 1.264574 -0.592211 6 1 0 0.214623 -0.177589 -1.505351 7 6 0 -1.880047 0.453679 0.176062 8 1 0 -1.895148 1.545915 0.170211 9 6 0 1.880047 -0.453679 -0.176062 10 1 0 1.895148 -1.545915 -0.170211 11 6 0 2.992175 0.215536 0.147681 12 1 0 3.915620 -0.290147 0.415743 13 1 0 3.026387 1.303648 0.157084 14 6 0 -2.992175 -0.215536 -0.147681 15 1 0 -3.915620 0.290147 -0.415743 16 1 0 -3.026387 -1.303648 -0.157084 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8305060 1.3364154 1.3189129 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1617251186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 74 RedAO= T EigKep= 4.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Ci Opt\DFT Ci Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980038 -0.198772 0.002075 0.003409 Ang= -22.94 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=4784808. 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) = -234.559601769 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000428185 0.001689985 0.002585278 2 1 -0.000153842 -0.000977516 -0.000287681 3 1 0.000054327 -0.000082650 -0.000298729 4 6 -0.000428181 -0.001689986 -0.002585282 5 1 0.000153842 0.000977516 0.000287681 6 1 -0.000054326 0.000082651 0.000298732 7 6 -0.000931518 -0.001815806 -0.000166290 8 1 -0.000123095 0.000382941 -0.000138743 9 6 0.000931509 0.001815805 0.000166294 10 1 0.000123100 -0.000382940 0.000138742 11 6 0.000637748 -0.001237457 0.001228803 12 1 -0.000743821 0.000233900 -0.000285426 13 1 -0.000148509 0.000454180 -0.000585705 14 6 -0.000637755 0.001237455 -0.001228802 15 1 0.000743824 -0.000233899 0.000285425 16 1 0.000148513 -0.000454179 0.000585703 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585282 RMS 0.000912104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001364245 RMS 0.000428509 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -8.83D-04 DEPred=-9.96D-04 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 7.80D-01 DXNew= 1.4270D+00 2.3412D+00 Trust test= 8.86D-01 RLast= 7.80D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00190 0.00237 0.00237 0.01256 0.01333 Eigenvalues --- 0.02681 0.02681 0.02685 0.02780 0.03924 Eigenvalues --- 0.03934 0.05333 0.05369 0.09164 0.09356 Eigenvalues --- 0.12773 0.13040 0.15517 0.15995 0.16000 Eigenvalues --- 0.16000 0.16011 0.16023 0.20545 0.21938 Eigenvalues --- 0.22001 0.22386 0.27697 0.28519 0.29387 Eigenvalues --- 0.37110 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37288 0.38918 Eigenvalues --- 0.53930 0.53975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.65566470D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13243 -0.13243 Iteration 1 RMS(Cart)= 0.03481674 RMS(Int)= 0.00042944 Iteration 2 RMS(Cart)= 0.00068995 RMS(Int)= 0.00004128 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00004128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07862 -0.00090 0.00007 -0.00222 -0.00215 2.07646 R2 2.07878 -0.00001 0.00020 0.00046 0.00066 2.07944 R3 2.94791 -0.00136 0.00009 -0.00484 -0.00475 2.94316 R4 2.84296 0.00114 -0.00151 0.00497 0.00347 2.84643 R5 2.07862 -0.00090 0.00007 -0.00222 -0.00215 2.07646 R6 2.07878 -0.00001 0.00020 0.00046 0.00066 2.07944 R7 2.84296 0.00114 -0.00151 0.00497 0.00347 2.84643 R8 2.06425 -0.00040 0.00007 -0.00084 -0.00076 2.06349 R9 2.52792 0.00040 -0.00002 0.00058 0.00056 2.52848 R10 2.06425 -0.00040 0.00007 -0.00084 -0.00076 2.06349 R11 2.52792 0.00040 -0.00002 0.00058 0.00056 2.52848 R12 2.05305 -0.00026 -0.00015 -0.00035 -0.00050 2.05255 R13 2.05733 -0.00048 -0.00017 -0.00103 -0.00119 2.05613 R14 2.05305 -0.00026 -0.00015 -0.00035 -0.00050 2.05255 R15 2.05733 -0.00048 -0.00017 -0.00103 -0.00119 2.05613 A1 1.86048 0.00011 -0.00072 0.00273 0.00201 1.86249 A2 1.90700 0.00019 0.00039 0.00118 0.00156 1.90856 A3 1.92338 -0.00024 0.00071 -0.00485 -0.00414 1.91924 A4 1.88185 0.00022 -0.00007 0.00289 0.00281 1.88467 A5 1.92354 -0.00009 -0.00033 -0.00082 -0.00114 1.92240 A6 1.96424 -0.00016 -0.00003 -0.00076 -0.00079 1.96345 A7 1.90700 0.00019 0.00039 0.00118 0.00156 1.90856 A8 1.88185 0.00022 -0.00007 0.00289 0.00281 1.88467 A9 1.96424 -0.00016 -0.00003 -0.00076 -0.00079 1.96345 A10 1.86048 0.00011 -0.00072 0.00273 0.00201 1.86249 A11 1.92338 -0.00024 0.00071 -0.00485 -0.00414 1.91924 A12 1.92354 -0.00009 -0.00033 -0.00082 -0.00114 1.92240 A13 2.01437 0.00040 -0.00104 0.00250 0.00132 2.01569 A14 2.18842 -0.00048 0.00132 -0.00211 -0.00093 2.18749 A15 2.07993 0.00009 -0.00030 0.00051 0.00007 2.08000 A16 2.01437 0.00040 -0.00104 0.00250 0.00132 2.01569 A17 2.18842 -0.00048 0.00132 -0.00211 -0.00093 2.18749 A18 2.07993 0.00009 -0.00030 0.00051 0.00007 2.08000 A19 2.13354 -0.00046 0.00037 -0.00308 -0.00272 2.13082 A20 2.12729 -0.00033 0.00061 -0.00251 -0.00192 2.12538 A21 2.02235 0.00079 -0.00097 0.00558 0.00459 2.02694 A22 2.13354 -0.00046 0.00037 -0.00308 -0.00272 2.13082 A23 2.12729 -0.00033 0.00061 -0.00251 -0.00192 2.12538 A24 2.02235 0.00079 -0.00097 0.00558 0.00459 2.02694 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.12608 -0.00034 0.00068 -0.00540 -0.00472 1.12136 D3 -0.99902 -0.00027 0.00116 -0.00588 -0.00472 -1.00374 D4 -1.12608 0.00034 -0.00068 0.00540 0.00472 -1.12136 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 1.01649 0.00007 0.00048 -0.00048 0.00000 1.01649 D7 0.99902 0.00027 -0.00116 0.00588 0.00472 1.00374 D8 -1.01649 -0.00007 -0.00048 0.00048 0.00000 -1.01649 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 3.05014 -0.00010 0.02961 0.01354 0.04314 3.09327 D11 -0.12462 0.00027 0.02888 0.04549 0.07437 -0.05025 D12 1.00156 -0.00003 0.03025 0.01362 0.04387 1.04543 D13 -2.17319 0.00034 0.02952 0.04557 0.07509 -2.09810 D14 -1.09970 -0.00014 0.03059 0.01102 0.04161 -1.05809 D15 2.00873 0.00023 0.02986 0.04297 0.07284 2.08157 D16 1.09970 0.00014 -0.03059 -0.01102 -0.04161 1.05809 D17 -2.00873 -0.00023 -0.02986 -0.04297 -0.07284 -2.08157 D18 -3.05014 0.00010 -0.02961 -0.01354 -0.04314 -3.09327 D19 0.12462 -0.00027 -0.02888 -0.04549 -0.07437 0.05025 D20 -1.00156 0.00003 -0.03025 -0.01362 -0.04387 -1.04543 D21 2.17319 -0.00034 -0.02952 -0.04557 -0.07509 2.09810 D22 -3.10954 -0.00063 0.00035 -0.03378 -0.03343 3.14022 D23 0.03342 -0.00037 -0.00130 -0.02218 -0.02348 0.00994 D24 -0.00225 -0.00024 -0.00042 -0.00070 -0.00113 -0.00338 D25 3.14071 0.00002 -0.00207 0.01090 0.00882 -3.13366 D26 3.10954 0.00063 -0.00035 0.03378 0.03343 -3.14022 D27 -0.03342 0.00037 0.00130 0.02218 0.02348 -0.00994 D28 0.00225 0.00024 0.00042 0.00070 0.00113 0.00338 D29 -3.14071 -0.00002 0.00207 -0.01090 -0.00882 3.13366 Item Value Threshold Converged? Maximum Force 0.001364 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.089211 0.001800 NO RMS Displacement 0.034725 0.001200 NO Predicted change in Energy=-1.024387D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419158 0.323190 -0.629890 2 1 0 0.160506 1.387673 -0.715771 3 1 0 1.497341 0.275850 -0.415081 4 6 0 -0.339990 -0.296354 0.580697 5 1 0 -0.081339 -1.360837 0.666578 6 1 0 -1.418173 -0.249013 0.365887 7 6 0 0.116417 -0.385657 -1.923999 8 1 0 0.384426 -1.443781 -1.954090 9 6 0 -0.037250 0.412494 1.874806 10 1 0 -0.305258 1.470617 1.904896 11 6 0 0.521596 -0.149721 2.952712 12 1 0 0.715668 0.412513 3.861544 13 1 0 0.798557 -1.201771 2.971606 14 6 0 -0.442429 0.176557 -3.001906 15 1 0 -0.636501 -0.385677 -3.910738 16 1 0 -0.719390 1.228607 -3.020800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098818 0.000000 3 H 1.100392 1.764566 0.000000 4 C 1.557454 2.183408 2.166743 0.000000 5 H 2.183408 3.086047 2.518126 1.098818 0.000000 6 H 2.166743 2.518126 3.063595 1.100392 1.764566 7 C 1.506265 2.146266 2.149739 2.547506 2.775098 8 H 2.208370 3.098501 2.562081 2.875154 2.663027 9 C 2.547506 2.775098 2.759931 1.506265 2.146266 10 H 2.875154 2.663027 3.171613 2.208370 3.098501 11 C 3.615132 3.993962 3.532027 2.527902 2.656453 12 H 4.502097 4.712850 4.349622 3.518645 3.740027 13 H 3.929406 4.550723 3.760494 2.798664 2.472383 14 C 2.527902 2.656453 3.234845 3.615132 3.993962 15 H 3.518645 3.740027 4.148555 4.502097 4.712850 16 H 2.798664 2.472383 3.551255 3.929406 4.550723 6 7 8 9 10 6 H 0.000000 7 C 2.759931 0.000000 8 H 3.171613 1.091952 0.000000 9 C 2.149739 3.884788 4.275980 0.000000 10 H 2.562081 4.275980 4.884788 1.091952 0.000000 11 C 3.234845 4.899199 5.076427 1.338012 2.099310 12 H 4.148555 5.871004 6.113685 2.124621 2.447518 13 H 3.551255 5.009821 4.948996 2.123063 3.081872 14 C 3.532027 1.338012 2.099310 4.899199 5.076427 15 H 4.349622 2.124621 2.447518 5.871004 6.113685 16 H 3.760494 2.123063 3.081872 5.009821 4.948996 11 12 13 14 15 11 C 0.000000 12 H 1.086162 0.000000 13 H 1.088059 1.845202 0.000000 14 C 6.040966 6.964467 6.254812 0.000000 15 H 6.964467 7.929302 7.077574 1.086162 0.000000 16 H 6.254812 7.077574 6.642276 1.088059 1.845202 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.564767 -0.220564 0.488677 2 1 0 -0.674282 -1.313197 0.449197 3 1 0 -0.245315 0.028686 1.511754 4 6 0 0.564767 0.220564 -0.488677 5 1 0 0.674282 1.313197 -0.449197 6 1 0 0.245315 -0.028686 -1.511754 7 6 0 -1.883204 0.439886 0.181487 8 1 0 -1.888176 1.530120 0.242517 9 6 0 1.883204 -0.439886 -0.181487 10 1 0 1.888176 -1.530120 -0.242517 11 6 0 3.010023 0.199865 0.152090 12 1 0 3.934202 -0.330728 0.362117 13 1 0 3.054686 1.284989 0.218305 14 6 0 -3.010023 -0.199865 -0.152090 15 1 0 -3.934202 0.330728 -0.362116 16 1 0 -3.054686 -1.284989 -0.218305 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2655575 1.3263863 1.3059829 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9718323969 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 74 RedAO= T EigKep= 4.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Ci Opt\DFT Ci Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999315 -0.036985 0.000498 0.000727 Ang= -4.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=4784808. 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) = -234.559687583 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000928778 0.000008450 0.001330573 2 1 0.000046245 -0.000185038 -0.000128190 3 1 -0.000093612 -0.000154884 -0.000356273 4 6 0.000928774 -0.000008452 -0.001330572 5 1 -0.000046245 0.000185039 0.000128191 6 1 0.000093612 0.000154884 0.000356272 7 6 0.001048451 -0.000387605 -0.000620615 8 1 -0.000320948 0.000057275 0.000090727 9 6 -0.001048442 0.000387607 0.000620611 10 1 0.000320944 -0.000057276 -0.000090726 11 6 0.000004572 -0.000526574 0.000484008 12 1 0.000087307 0.000173806 -0.000264348 13 1 0.000090128 0.000153084 -0.000249056 14 6 -0.000004569 0.000526575 -0.000484008 15 1 -0.000087309 -0.000173806 0.000264350 16 1 -0.000090129 -0.000153084 0.000249057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001330573 RMS 0.000470267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662766 RMS 0.000219518 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -8.58D-05 DEPred=-1.02D-04 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 2.4000D+00 6.5566D-01 Trust test= 8.38D-01 RLast= 2.19D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00192 0.00237 0.00237 0.01254 0.01612 Eigenvalues --- 0.02583 0.02681 0.02682 0.03156 0.03933 Eigenvalues --- 0.04040 0.05300 0.05329 0.09094 0.09163 Eigenvalues --- 0.12767 0.13088 0.14496 0.15976 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.20196 0.21941 Eigenvalues --- 0.22000 0.22869 0.26751 0.28519 0.29188 Eigenvalues --- 0.37102 0.37146 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37254 0.38710 Eigenvalues --- 0.53903 0.53930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.81947855D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83619 0.18730 -0.02349 Iteration 1 RMS(Cart)= 0.00309002 RMS(Int)= 0.00001298 Iteration 2 RMS(Cart)= 0.00001853 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07646 -0.00018 0.00036 -0.00127 -0.00091 2.07556 R2 2.07944 -0.00015 -0.00007 -0.00048 -0.00055 2.07889 R3 2.94316 -0.00066 0.00079 -0.00373 -0.00293 2.94023 R4 2.84643 0.00038 -0.00083 0.00288 0.00204 2.84847 R5 2.07646 -0.00018 0.00036 -0.00127 -0.00091 2.07556 R6 2.07944 -0.00015 -0.00007 -0.00048 -0.00055 2.07889 R7 2.84643 0.00038 -0.00083 0.00288 0.00204 2.84847 R8 2.06349 -0.00014 0.00014 -0.00072 -0.00058 2.06291 R9 2.52848 0.00014 -0.00009 0.00047 0.00038 2.52885 R10 2.06349 -0.00014 0.00014 -0.00072 -0.00058 2.06291 R11 2.52848 0.00014 -0.00009 0.00047 0.00038 2.52885 R12 2.05255 -0.00012 0.00005 -0.00049 -0.00044 2.05211 R13 2.05613 -0.00013 0.00017 -0.00069 -0.00052 2.05561 R14 2.05255 -0.00012 0.00005 -0.00049 -0.00044 2.05211 R15 2.05613 -0.00013 0.00017 -0.00069 -0.00052 2.05561 A1 1.86249 0.00010 -0.00046 0.00128 0.00082 1.86331 A2 1.90856 -0.00007 -0.00019 0.00094 0.00076 1.90932 A3 1.91924 -0.00020 0.00080 -0.00214 -0.00134 1.91790 A4 1.88467 0.00007 -0.00047 0.00188 0.00141 1.88608 A5 1.92240 -0.00043 0.00013 -0.00343 -0.00330 1.91910 A6 1.96345 0.00052 0.00012 0.00153 0.00166 1.96511 A7 1.90856 -0.00007 -0.00019 0.00094 0.00076 1.90932 A8 1.88467 0.00007 -0.00047 0.00188 0.00141 1.88608 A9 1.96345 0.00052 0.00012 0.00153 0.00166 1.96511 A10 1.86249 0.00010 -0.00046 0.00128 0.00082 1.86331 A11 1.91924 -0.00020 0.00080 -0.00214 -0.00134 1.91790 A12 1.92240 -0.00043 0.00013 -0.00343 -0.00330 1.91910 A13 2.01569 0.00017 -0.00040 0.00169 0.00129 2.01699 A14 2.18749 -0.00030 0.00039 -0.00233 -0.00194 2.18555 A15 2.08000 0.00013 -0.00006 0.00063 0.00057 2.08057 A16 2.01569 0.00017 -0.00040 0.00169 0.00129 2.01699 A17 2.18749 -0.00030 0.00039 -0.00233 -0.00194 2.18555 A18 2.08000 0.00013 -0.00006 0.00063 0.00057 2.08057 A19 2.13082 -0.00017 0.00051 -0.00195 -0.00144 2.12937 A20 2.12538 -0.00010 0.00042 -0.00136 -0.00095 2.12443 A21 2.02694 0.00028 -0.00092 0.00337 0.00244 2.02938 A22 2.13082 -0.00017 0.00051 -0.00195 -0.00144 2.12937 A23 2.12538 -0.00010 0.00042 -0.00136 -0.00095 2.12443 A24 2.02694 0.00028 -0.00092 0.00337 0.00244 2.02938 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.12136 -0.00012 0.00089 -0.00305 -0.00215 1.11921 D3 -1.00374 0.00004 0.00098 -0.00102 -0.00004 -1.00378 D4 -1.12136 0.00012 -0.00089 0.00305 0.00215 -1.11921 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.01649 0.00016 0.00008 0.00203 0.00211 1.01860 D7 1.00374 -0.00004 -0.00098 0.00102 0.00004 1.00378 D8 -1.01649 -0.00016 -0.00008 -0.00203 -0.00211 -1.01860 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.09327 -0.00002 -0.00182 0.00595 0.00414 3.09742 D11 -0.05025 -0.00025 -0.00706 0.00015 -0.00691 -0.05717 D12 1.04543 0.00024 -0.00182 0.00772 0.00590 1.05133 D13 -2.09810 0.00000 -0.00707 0.00192 -0.00515 -2.10325 D14 -1.05809 0.00011 -0.00139 0.00668 0.00529 -1.05280 D15 2.08157 -0.00013 -0.00664 0.00088 -0.00576 2.07581 D16 1.05809 -0.00011 0.00139 -0.00668 -0.00529 1.05280 D17 -2.08157 0.00013 0.00664 -0.00088 0.00576 -2.07581 D18 -3.09327 0.00002 0.00182 -0.00595 -0.00414 -3.09742 D19 0.05025 0.00025 0.00706 -0.00015 0.00691 0.05717 D20 -1.04543 -0.00024 0.00182 -0.00772 -0.00590 -1.05133 D21 2.09810 0.00000 0.00707 -0.00192 0.00515 2.10325 D22 3.14022 0.00031 0.00554 0.00333 0.00886 -3.13411 D23 0.00994 -0.00006 0.00361 -0.00379 -0.00017 0.00976 D24 -0.00338 0.00006 0.00011 -0.00267 -0.00256 -0.00594 D25 -3.13366 -0.00030 -0.00181 -0.00979 -0.01160 3.13793 D26 -3.14022 -0.00031 -0.00554 -0.00333 -0.00886 3.13411 D27 -0.00994 0.00006 -0.00361 0.00379 0.00017 -0.00976 D28 0.00338 -0.00006 -0.00011 0.00267 0.00256 0.00594 D29 3.13366 0.00030 0.00181 0.00979 0.01160 -3.13793 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.010302 0.001800 NO RMS Displacement 0.003100 0.001200 NO Predicted change in Energy=-1.819616D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419981 0.322586 -0.628683 2 1 0 0.161798 1.386532 -0.716468 3 1 0 1.497840 0.274381 -0.413926 4 6 0 -0.340814 -0.295750 0.579489 5 1 0 -0.082631 -1.359696 0.667274 6 1 0 -1.418673 -0.247544 0.364732 7 6 0 0.121508 -0.386147 -1.925104 8 1 0 0.384897 -1.445134 -1.954537 9 6 0 -0.042341 0.412983 1.875910 10 1 0 -0.305730 1.471970 1.905343 11 6 0 0.519331 -0.150393 2.951988 12 1 0 0.717461 0.412735 3.859112 13 1 0 0.801103 -1.200952 2.966155 14 6 0 -0.440164 0.177229 -3.001181 15 1 0 -0.638294 -0.385899 -3.908306 16 1 0 -0.721936 1.227789 -3.015348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098338 0.000000 3 H 1.100102 1.764489 0.000000 4 C 1.555901 2.182246 2.166234 0.000000 5 H 2.182246 3.084844 2.517357 1.098338 0.000000 6 H 2.166234 2.517357 3.063456 1.100102 1.764489 7 C 1.507347 2.145883 2.148079 2.548509 2.776669 8 H 2.209967 3.098535 2.562978 2.875592 2.664541 9 C 2.548509 2.776669 2.763099 1.507347 2.145883 10 H 2.875592 2.664541 3.172711 2.209967 3.098535 11 C 3.613140 3.993437 3.530904 2.527791 2.654183 12 H 4.498547 4.710942 4.345916 3.518213 3.737578 13 H 3.922918 4.545932 3.753264 2.796344 2.468003 14 C 2.527791 2.654183 3.234067 3.613140 3.993437 15 H 3.518213 3.737578 4.148462 4.498547 4.710942 16 H 2.796344 2.468003 3.550182 3.922918 4.545932 6 7 8 9 10 6 H 0.000000 7 C 2.763099 0.000000 8 H 3.172711 1.091647 0.000000 9 C 2.148079 3.887565 4.278721 0.000000 10 H 2.562978 4.278721 4.887242 1.091647 0.000000 11 C 3.234067 4.898965 5.076260 1.338212 2.099583 12 H 4.148462 5.869457 6.112348 2.123768 2.446653 13 H 3.550182 5.005014 4.944296 2.122456 3.081382 14 C 3.530904 1.338212 2.099583 4.898965 5.076260 15 H 4.345916 2.123768 2.446653 5.869457 6.112348 16 H 3.753264 2.122456 3.081382 5.005014 4.944296 11 12 13 14 15 11 C 0.000000 12 H 1.085930 0.000000 13 H 1.087783 1.846174 0.000000 14 C 6.038890 6.961264 6.248938 0.000000 15 H 6.961264 7.925193 7.070671 1.085930 0.000000 16 H 6.248938 7.070671 6.633009 1.087783 1.846174 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.563810 -0.216878 0.490193 2 1 0 -0.674824 -1.309121 0.458128 3 1 0 -0.245331 0.039772 1.511430 4 6 0 0.563810 0.216878 -0.490193 5 1 0 0.674824 1.309121 -0.458128 6 1 0 0.245331 -0.039772 -1.511430 7 6 0 -1.884082 0.441979 0.182156 8 1 0 -1.889219 1.532498 0.231486 9 6 0 1.884082 -0.441979 -0.182156 10 1 0 1.889219 -1.532498 -0.231486 11 6 0 3.008901 0.201953 0.150929 12 1 0 3.931764 -0.327056 0.369370 13 1 0 3.048957 1.287067 0.215699 14 6 0 -3.008901 -0.201953 -0.150929 15 1 0 -3.931764 0.327056 -0.369370 16 1 0 -3.048957 -1.287067 -0.215699 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2285852 1.3269557 1.3065944 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9823252486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 74 RedAO= T EigKep= 4.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Ci Opt\DFT Ci Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002991 0.000016 -0.000109 Ang= 0.34 deg. Keep R1 ints in memory in canonical form, NReq=4784808. 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. SCF Done: E(RB3LYP) = -234.559704275 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000351995 -0.000286487 0.000315537 2 1 0.000045059 0.000108993 -0.000100916 3 1 0.000078074 0.000004007 -0.000029403 4 6 0.000351994 0.000286487 -0.000315538 5 1 -0.000045058 -0.000108993 0.000100917 6 1 -0.000078074 -0.000004007 0.000029403 7 6 -0.000048370 0.000060086 -0.000019084 8 1 0.000113471 0.000006837 0.000007831 9 6 0.000048369 -0.000060087 0.000019084 10 1 -0.000113471 -0.000006837 -0.000007831 11 6 0.000113450 0.000008068 -0.000056858 12 1 -0.000010856 0.000017475 0.000033467 13 1 -0.000082097 -0.000038191 0.000018880 14 6 -0.000113449 -0.000008067 0.000056858 15 1 0.000010856 -0.000017475 -0.000033467 16 1 0.000082097 0.000038191 -0.000018880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351995 RMS 0.000126190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266395 RMS 0.000057413 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.67D-05 DEPred=-1.82D-05 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 2.4000D+00 9.1009D-02 Trust test= 9.17D-01 RLast= 3.03D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00237 0.00237 0.01254 0.01674 Eigenvalues --- 0.02681 0.02681 0.02741 0.03485 0.03925 Eigenvalues --- 0.04031 0.05324 0.05342 0.08007 0.09183 Eigenvalues --- 0.12777 0.13192 0.14436 0.15959 0.15999 Eigenvalues --- 0.16000 0.16000 0.16060 0.20065 0.21945 Eigenvalues --- 0.22000 0.22182 0.26501 0.28519 0.29144 Eigenvalues --- 0.37120 0.37191 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37287 0.39084 Eigenvalues --- 0.53885 0.53930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.45710789D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94716 0.05978 -0.02831 0.02138 Iteration 1 RMS(Cart)= 0.00182016 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07556 0.00010 0.00002 0.00016 0.00018 2.07574 R2 2.07889 0.00007 0.00000 0.00008 0.00008 2.07897 R3 2.94023 -0.00027 0.00011 -0.00114 -0.00103 2.93920 R4 2.84847 -0.00004 0.00016 -0.00012 0.00004 2.84851 R5 2.07556 0.00010 0.00002 0.00016 0.00018 2.07574 R6 2.07889 0.00007 0.00000 0.00008 0.00008 2.07897 R7 2.84847 -0.00004 0.00016 -0.00012 0.00004 2.84851 R8 2.06291 0.00002 0.00001 -0.00003 -0.00001 2.06290 R9 2.52885 0.00001 -0.00001 0.00008 0.00007 2.52892 R10 2.06291 0.00002 0.00001 -0.00003 -0.00001 2.06290 R11 2.52885 0.00001 -0.00001 0.00008 0.00007 2.52892 R12 2.05211 0.00004 0.00004 0.00000 0.00004 2.05215 R13 2.05561 0.00002 0.00005 -0.00006 -0.00001 2.05560 R14 2.05211 0.00004 0.00004 0.00000 0.00004 2.05215 R15 2.05561 0.00002 0.00005 -0.00006 -0.00001 2.05560 A1 1.86331 -0.00001 0.00009 -0.00039 -0.00031 1.86301 A2 1.90932 0.00006 -0.00009 0.00097 0.00088 1.91019 A3 1.91790 -0.00009 -0.00007 -0.00054 -0.00061 1.91729 A4 1.88608 0.00000 -0.00004 0.00026 0.00021 1.88629 A5 1.91910 -0.00005 0.00022 -0.00102 -0.00081 1.91829 A6 1.96511 0.00009 -0.00009 0.00069 0.00061 1.96571 A7 1.90932 0.00006 -0.00009 0.00097 0.00088 1.91019 A8 1.88608 0.00000 -0.00004 0.00026 0.00021 1.88629 A9 1.96511 0.00009 -0.00009 0.00069 0.00061 1.96571 A10 1.86331 -0.00001 0.00009 -0.00039 -0.00031 1.86301 A11 1.91790 -0.00009 -0.00007 -0.00054 -0.00061 1.91729 A12 1.91910 -0.00005 0.00022 -0.00102 -0.00081 1.91829 A13 2.01699 -0.00005 0.00011 -0.00022 -0.00011 2.01688 A14 2.18555 0.00000 -0.00012 -0.00012 -0.00023 2.18532 A15 2.08057 0.00005 0.00002 0.00034 0.00036 2.08093 A16 2.01699 -0.00005 0.00011 -0.00022 -0.00011 2.01688 A17 2.18555 0.00000 -0.00012 -0.00012 -0.00023 2.18532 A18 2.08057 0.00005 0.00002 0.00034 0.00036 2.08093 A19 2.12937 0.00000 0.00000 -0.00008 -0.00009 2.12929 A20 2.12443 -0.00002 -0.00006 -0.00011 -0.00018 2.12425 A21 2.02938 0.00001 0.00006 0.00019 0.00025 2.02964 A22 2.12937 0.00000 0.00000 -0.00008 -0.00009 2.12929 A23 2.12443 -0.00002 -0.00006 -0.00011 -0.00018 2.12425 A24 2.02938 0.00001 0.00006 0.00019 0.00025 2.02964 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.11921 -0.00002 -0.00003 -0.00019 -0.00022 1.11898 D3 -1.00378 -0.00001 -0.00022 0.00047 0.00026 -1.00353 D4 -1.11921 0.00002 0.00003 0.00019 0.00022 -1.11898 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 1.01860 0.00001 -0.00019 0.00067 0.00048 1.01908 D7 1.00378 0.00001 0.00022 -0.00047 -0.00026 1.00353 D8 -1.01860 -0.00001 0.00019 -0.00067 -0.00048 -1.01908 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.09742 -0.00009 -0.00470 -0.00068 -0.00538 3.09204 D11 -0.05717 -0.00005 -0.00378 -0.00021 -0.00398 -0.06115 D12 1.05133 0.00001 -0.00489 0.00073 -0.00416 1.04717 D13 -2.10325 0.00005 -0.00397 0.00120 -0.00277 -2.10602 D14 -1.05280 -0.00001 -0.00493 0.00065 -0.00428 -1.05707 D15 2.07581 0.00003 -0.00401 0.00112 -0.00289 2.07292 D16 1.05280 0.00001 0.00493 -0.00065 0.00428 1.05707 D17 -2.07581 -0.00003 0.00401 -0.00112 0.00289 -2.07292 D18 -3.09742 0.00009 0.00470 0.00068 0.00538 -3.09204 D19 0.05717 0.00005 0.00378 0.00021 0.00398 0.06115 D20 -1.05133 -0.00001 0.00489 -0.00073 0.00416 -1.04717 D21 2.10325 -0.00005 0.00397 -0.00120 0.00277 2.10602 D22 -3.13411 -0.00003 -0.00076 0.00008 -0.00068 -3.13479 D23 0.00976 0.00006 0.00006 0.00161 0.00167 0.01143 D24 -0.00594 0.00000 0.00019 0.00056 0.00076 -0.00518 D25 3.13793 0.00010 0.00101 0.00209 0.00310 3.14103 D26 3.13411 0.00003 0.00076 -0.00008 0.00068 3.13479 D27 -0.00976 -0.00006 -0.00006 -0.00161 -0.00167 -0.01143 D28 0.00594 0.00000 -0.00019 -0.00056 -0.00076 0.00518 D29 -3.13793 -0.00010 -0.00101 -0.00209 -0.00310 -3.14103 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006469 0.001800 NO RMS Displacement 0.001820 0.001200 NO Predicted change in Energy=-1.257509D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420361 0.321821 -0.628484 2 1 0 0.164105 1.386240 -0.717396 3 1 0 1.498213 0.272196 -0.413798 4 6 0 -0.341193 -0.294985 0.579290 5 1 0 -0.084938 -1.359404 0.668202 6 1 0 -1.419045 -0.245359 0.364604 7 6 0 0.122071 -0.386561 -1.925161 8 1 0 0.388320 -1.444791 -1.955787 9 6 0 -0.042904 0.413398 1.875967 10 1 0 -0.309153 1.471627 1.906593 11 6 0 0.520379 -0.150091 2.951188 12 1 0 0.717779 0.412497 3.858834 13 1 0 0.802198 -1.200643 2.964628 14 6 0 -0.441212 0.176927 -3.000382 15 1 0 -0.638611 -0.385661 -3.908028 16 1 0 -0.723031 1.227479 -3.013822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098435 0.000000 3 H 1.100144 1.764401 0.000000 4 C 1.555356 2.182484 2.165948 0.000000 5 H 2.182484 3.085525 2.517778 1.098435 0.000000 6 H 2.165948 2.517778 3.063359 1.100144 1.764401 7 C 1.507366 2.145527 2.147543 2.548582 2.777554 8 H 2.209905 3.098164 2.560788 2.877648 2.667692 9 C 2.548582 2.777554 2.763693 1.507366 2.145527 10 H 2.877648 2.667692 3.176385 2.209905 3.098164 11 C 3.612029 3.993213 3.529535 2.527687 2.653464 12 H 4.498077 4.711328 4.345589 3.518148 3.736860 13 H 3.920988 4.544934 3.750660 2.795961 2.466939 14 C 2.527687 2.653464 3.234325 3.612029 3.993213 15 H 3.518148 3.736860 4.148305 4.498077 4.711328 16 H 2.795961 2.466939 3.550579 3.920988 4.544934 6 7 8 9 10 6 H 0.000000 7 C 2.763693 0.000000 8 H 3.176385 1.091639 0.000000 9 C 2.147543 3.887894 4.280322 0.000000 10 H 2.560788 4.280322 4.889779 1.091639 0.000000 11 C 3.234325 4.898300 5.076622 1.338248 2.099827 12 H 4.148305 5.869238 6.112927 2.123771 2.446955 13 H 3.550579 5.003532 4.943823 2.122382 3.081487 14 C 3.529535 1.338248 2.099827 4.898300 5.076622 15 H 4.345589 2.123771 2.446955 5.869238 6.112927 16 H 3.750660 2.122382 3.081487 5.003532 4.943823 11 12 13 14 15 11 C 0.000000 12 H 1.085953 0.000000 13 H 1.087778 1.846335 0.000000 14 C 6.037614 6.960431 6.247009 0.000000 15 H 6.960431 7.924708 7.069196 1.085953 0.000000 16 H 6.247009 7.069196 6.630533 1.087778 1.846335 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.563492 -0.213991 0.491394 2 1 0 -0.675286 -1.306431 0.466199 3 1 0 -0.245011 0.048558 1.511176 4 6 0 0.563492 0.213991 -0.491394 5 1 0 0.675286 1.306431 -0.466199 6 1 0 0.245011 -0.048558 -1.511176 7 6 0 -1.884127 0.443024 0.180899 8 1 0 -1.890322 1.533607 0.228516 9 6 0 1.884127 -0.443024 -0.180899 10 1 0 1.890322 -1.533607 -0.228516 11 6 0 3.008195 0.202969 0.150874 12 1 0 3.931605 -0.324578 0.370652 13 1 0 3.047385 1.288376 0.211010 14 6 0 -3.008195 -0.202969 -0.150874 15 1 0 -3.931605 0.324578 -0.370652 16 1 0 -3.047385 -1.288376 -0.211010 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2152095 1.3272814 1.3069960 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9903852130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 74 RedAO= T EigKep= 4.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Ci Opt\DFT Ci Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002204 0.000001 -0.000039 Ang= 0.25 deg. Keep R1 ints in memory in canonical form, NReq=4784808. 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. SCF Done: E(RB3LYP) = -234.559705572 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094404 -0.000151279 0.000083531 2 1 0.000002004 0.000048130 -0.000001382 3 1 0.000059412 0.000022860 0.000015600 4 6 0.000094404 0.000151279 -0.000083531 5 1 -0.000002003 -0.000048130 0.000001382 6 1 -0.000059412 -0.000022859 -0.000015600 7 6 -0.000039927 0.000069484 -0.000039633 8 1 0.000002267 -0.000021108 0.000011522 9 6 0.000039927 -0.000069484 0.000039633 10 1 -0.000002267 0.000021108 -0.000011522 11 6 -0.000044243 0.000046004 -0.000038745 12 1 0.000006221 -0.000004775 0.000022710 13 1 0.000018451 -0.000012319 0.000001733 14 6 0.000044243 -0.000046004 0.000038745 15 1 -0.000006221 0.000004775 -0.000022710 16 1 -0.000018451 0.000012319 -0.000001733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151279 RMS 0.000050256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000114684 RMS 0.000022546 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.30D-06 DEPred=-1.26D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 2.4000D+00 4.5166D-02 Trust test= 1.03D+00 RLast= 1.51D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00237 0.00237 0.01254 0.01668 Eigenvalues --- 0.02681 0.02681 0.02818 0.03708 0.03920 Eigenvalues --- 0.04049 0.05279 0.05321 0.07848 0.09191 Eigenvalues --- 0.12781 0.13201 0.14628 0.15800 0.15999 Eigenvalues --- 0.16000 0.16000 0.16022 0.20189 0.21262 Eigenvalues --- 0.21945 0.22000 0.26195 0.28131 0.28519 Eigenvalues --- 0.37010 0.37185 0.37213 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37266 0.38705 Eigenvalues --- 0.53930 0.54080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.05767954D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01113 -0.00960 0.00027 -0.00211 0.00032 Iteration 1 RMS(Cart)= 0.00013177 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07574 0.00005 0.00000 0.00014 0.00014 2.07588 R2 2.07897 0.00006 0.00000 0.00018 0.00018 2.07915 R3 2.93920 -0.00011 -0.00002 -0.00048 -0.00051 2.93869 R4 2.84851 0.00001 0.00001 -0.00001 0.00001 2.84852 R5 2.07574 0.00005 0.00000 0.00014 0.00014 2.07588 R6 2.07897 0.00006 0.00000 0.00018 0.00018 2.07915 R7 2.84851 0.00001 0.00001 -0.00001 0.00001 2.84852 R8 2.06290 0.00002 0.00000 0.00006 0.00006 2.06295 R9 2.52892 -0.00003 0.00000 -0.00006 -0.00006 2.52887 R10 2.06290 0.00002 0.00000 0.00006 0.00006 2.06295 R11 2.52892 -0.00003 0.00000 -0.00006 -0.00006 2.52887 R12 2.05215 0.00002 0.00000 0.00005 0.00005 2.05220 R13 2.05560 0.00002 0.00000 0.00004 0.00004 2.05564 R14 2.05215 0.00002 0.00000 0.00005 0.00005 2.05220 R15 2.05560 0.00002 0.00000 0.00004 0.00004 2.05564 A1 1.86301 -0.00001 0.00000 -0.00024 -0.00024 1.86277 A2 1.91019 0.00000 0.00001 0.00001 0.00003 1.91022 A3 1.91729 0.00000 -0.00002 -0.00008 -0.00010 1.91719 A4 1.88629 0.00000 0.00001 0.00010 0.00011 1.88640 A5 1.91829 0.00001 -0.00002 0.00007 0.00005 1.91835 A6 1.96571 0.00001 0.00001 0.00013 0.00013 1.96584 A7 1.91019 0.00000 0.00001 0.00001 0.00003 1.91022 A8 1.88629 0.00000 0.00001 0.00010 0.00011 1.88640 A9 1.96571 0.00001 0.00001 0.00013 0.00013 1.96584 A10 1.86301 -0.00001 0.00000 -0.00024 -0.00024 1.86277 A11 1.91729 0.00000 -0.00002 -0.00008 -0.00010 1.91719 A12 1.91829 0.00001 -0.00002 0.00007 0.00005 1.91835 A13 2.01688 -0.00002 0.00001 -0.00016 -0.00015 2.01672 A14 2.18532 0.00003 -0.00001 0.00014 0.00013 2.18545 A15 2.08093 0.00000 0.00001 0.00002 0.00003 2.08096 A16 2.01688 -0.00002 0.00001 -0.00016 -0.00015 2.01672 A17 2.18532 0.00003 -0.00001 0.00014 0.00013 2.18545 A18 2.08093 0.00000 0.00001 0.00002 0.00003 2.08096 A19 2.12929 0.00002 -0.00001 0.00011 0.00010 2.12939 A20 2.12425 0.00000 -0.00001 -0.00001 -0.00002 2.12423 A21 2.02964 -0.00002 0.00002 -0.00010 -0.00008 2.02956 A22 2.12929 0.00002 -0.00001 0.00011 0.00010 2.12939 A23 2.12425 0.00000 -0.00001 -0.00001 -0.00002 2.12423 A24 2.02964 -0.00002 0.00002 -0.00010 -0.00008 2.02956 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 1.11898 0.00001 -0.00002 0.00023 0.00021 1.11919 D3 -1.00353 0.00000 -0.00001 0.00000 -0.00001 -1.00354 D4 -1.11898 -0.00001 0.00002 -0.00023 -0.00021 -1.11919 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.01908 -0.00001 0.00001 -0.00023 -0.00022 1.01886 D7 1.00353 0.00000 0.00001 0.00000 0.00001 1.00354 D8 -1.01908 0.00001 -0.00001 0.00023 0.00022 -1.01886 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.09204 0.00000 -0.00005 -0.00009 -0.00014 3.09190 D11 -0.06115 0.00000 0.00001 -0.00004 -0.00003 -0.06118 D12 1.04717 0.00001 -0.00003 0.00021 0.00018 1.04735 D13 -2.10602 0.00001 0.00002 0.00026 0.00029 -2.10573 D14 -1.05707 0.00000 -0.00004 -0.00004 -0.00008 -1.05715 D15 2.07292 0.00000 0.00002 0.00001 0.00003 2.07295 D16 1.05707 0.00000 0.00004 0.00004 0.00008 1.05715 D17 -2.07292 0.00000 -0.00002 -0.00001 -0.00003 -2.07295 D18 -3.09204 0.00000 0.00005 0.00009 0.00014 -3.09190 D19 0.06115 0.00000 -0.00001 0.00004 0.00003 0.06118 D20 -1.04717 -0.00001 0.00003 -0.00021 -0.00018 -1.04735 D21 2.10602 -0.00001 -0.00002 -0.00026 -0.00029 2.10573 D22 -3.13479 0.00000 -0.00005 -0.00012 -0.00017 -3.13496 D23 0.01143 -0.00001 -0.00002 -0.00041 -0.00043 0.01100 D24 -0.00518 0.00000 0.00000 -0.00006 -0.00006 -0.00524 D25 3.14103 -0.00001 0.00004 -0.00036 -0.00032 3.14071 D26 3.13479 0.00000 0.00005 0.00012 0.00017 3.13496 D27 -0.01143 0.00001 0.00002 0.00041 0.00043 -0.01100 D28 0.00518 0.00000 0.00000 0.00006 0.00006 0.00524 D29 -3.14103 0.00001 -0.00004 0.00036 0.00032 -3.14071 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000409 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-8.446249D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0984 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1001 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.5554 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.5074 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0984 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1001 -DE/DX = 0.0001 ! ! R7 R(4,9) 1.5074 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0916 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3382 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3382 -DE/DX = 0.0 ! ! R12 R(11,12) 1.086 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0878 -DE/DX = 0.0 ! ! R14 R(14,15) 1.086 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.7425 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4459 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8524 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.0767 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9102 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.6269 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.4459 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.0767 -DE/DX = 0.0 ! ! A9 A(1,4,9) 112.6269 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.7425 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.8524 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.9102 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5586 -DE/DX = 0.0 ! ! A14 A(1,7,14) 125.2095 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.2286 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5586 -DE/DX = 0.0 ! ! A17 A(4,9,11) 125.2095 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.2286 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.9992 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.7107 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2897 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.9992 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.7107 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2897 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 64.113 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -57.4978 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -64.113 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 58.3891 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 57.4978 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -58.3891 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 177.1608 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) -3.5037 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 59.9983 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) -120.6662 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -60.5658 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) 118.7697 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 60.5658 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) -118.7697 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -177.1608 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) 3.5037 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -59.9983 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) 120.6662 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) -179.61 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) 0.6549 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -0.2969 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 179.968 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) 179.61 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) -0.6549 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.2969 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -179.968 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420361 0.321821 -0.628484 2 1 0 0.164105 1.386240 -0.717396 3 1 0 1.498213 0.272196 -0.413798 4 6 0 -0.341193 -0.294985 0.579290 5 1 0 -0.084938 -1.359404 0.668202 6 1 0 -1.419045 -0.245359 0.364604 7 6 0 0.122071 -0.386561 -1.925161 8 1 0 0.388320 -1.444791 -1.955787 9 6 0 -0.042904 0.413398 1.875967 10 1 0 -0.309153 1.471627 1.906593 11 6 0 0.520379 -0.150091 2.951188 12 1 0 0.717779 0.412497 3.858834 13 1 0 0.802198 -1.200643 2.964628 14 6 0 -0.441212 0.176927 -3.000382 15 1 0 -0.638611 -0.385661 -3.908028 16 1 0 -0.723031 1.227479 -3.013822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098435 0.000000 3 H 1.100144 1.764401 0.000000 4 C 1.555356 2.182484 2.165948 0.000000 5 H 2.182484 3.085525 2.517778 1.098435 0.000000 6 H 2.165948 2.517778 3.063359 1.100144 1.764401 7 C 1.507366 2.145527 2.147543 2.548582 2.777554 8 H 2.209905 3.098164 2.560788 2.877648 2.667692 9 C 2.548582 2.777554 2.763693 1.507366 2.145527 10 H 2.877648 2.667692 3.176385 2.209905 3.098164 11 C 3.612029 3.993213 3.529535 2.527687 2.653464 12 H 4.498077 4.711328 4.345589 3.518148 3.736860 13 H 3.920988 4.544934 3.750660 2.795961 2.466939 14 C 2.527687 2.653464 3.234325 3.612029 3.993213 15 H 3.518148 3.736860 4.148305 4.498077 4.711328 16 H 2.795961 2.466939 3.550579 3.920988 4.544934 6 7 8 9 10 6 H 0.000000 7 C 2.763693 0.000000 8 H 3.176385 1.091639 0.000000 9 C 2.147543 3.887894 4.280322 0.000000 10 H 2.560788 4.280322 4.889779 1.091639 0.000000 11 C 3.234325 4.898300 5.076622 1.338248 2.099827 12 H 4.148305 5.869238 6.112927 2.123771 2.446955 13 H 3.550579 5.003532 4.943823 2.122382 3.081487 14 C 3.529535 1.338248 2.099827 4.898300 5.076622 15 H 4.345589 2.123771 2.446955 5.869238 6.112927 16 H 3.750660 2.122382 3.081487 5.003532 4.943823 11 12 13 14 15 11 C 0.000000 12 H 1.085953 0.000000 13 H 1.087778 1.846335 0.000000 14 C 6.037614 6.960431 6.247009 0.000000 15 H 6.960431 7.924708 7.069196 1.085953 0.000000 16 H 6.247009 7.069196 6.630533 1.087778 1.846335 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.563492 -0.213991 0.491394 2 1 0 -0.675286 -1.306431 0.466199 3 1 0 -0.245011 0.048558 1.511176 4 6 0 0.563492 0.213991 -0.491394 5 1 0 0.675286 1.306431 -0.466199 6 1 0 0.245011 -0.048558 -1.511176 7 6 0 -1.884127 0.443024 0.180899 8 1 0 -1.890322 1.533607 0.228516 9 6 0 1.884127 -0.443024 -0.180899 10 1 0 1.890322 -1.533607 -0.228516 11 6 0 3.008195 0.202969 0.150874 12 1 0 3.931605 -0.324578 0.370652 13 1 0 3.047385 1.288376 0.211010 14 6 0 -3.008195 -0.202969 -0.150874 15 1 0 -3.931605 0.324578 -0.370652 16 1 0 -3.047385 -1.288376 -0.211010 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2152095 1.3272814 1.3069960 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18545 -10.18543 -10.18322 -10.18312 -10.17254 Alpha occ. eigenvalues -- -10.17254 -0.81132 -0.77186 -0.71268 -0.63349 Alpha occ. eigenvalues -- -0.55829 -0.54957 -0.47722 -0.46108 -0.44231 Alpha occ. eigenvalues -- -0.40362 -0.40284 -0.38151 -0.35141 -0.33869 Alpha occ. eigenvalues -- -0.32997 -0.26066 -0.24743 Alpha virt. eigenvalues -- 0.01853 0.02601 0.10947 0.11313 0.12773 Alpha virt. eigenvalues -- 0.14645 0.15079 0.15760 0.18700 0.18725 Alpha virt. eigenvalues -- 0.19158 0.20510 0.24112 0.29704 0.31279 Alpha virt. eigenvalues -- 0.37513 0.37801 0.51111 0.53616 0.54642 Alpha virt. eigenvalues -- 0.55110 0.56898 0.59157 0.62537 0.62959 Alpha virt. eigenvalues -- 0.66086 0.67259 0.70884 0.71106 0.71903 Alpha virt. eigenvalues -- 0.76221 0.79259 0.81440 0.85460 0.87029 Alpha virt. eigenvalues -- 0.90310 0.90672 0.94147 0.95235 0.96397 Alpha virt. eigenvalues -- 0.96975 0.99076 1.00341 1.03516 1.14084 Alpha virt. eigenvalues -- 1.22044 1.23454 1.36527 1.37189 1.41509 Alpha virt. eigenvalues -- 1.61961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.138979 0.374514 0.366609 0.303420 -0.041842 -0.046728 2 H 0.374514 0.608793 -0.036545 -0.041842 0.005274 -0.004785 3 H 0.366609 -0.036545 0.606902 -0.046728 -0.004785 0.006204 4 C 0.303420 -0.041842 -0.046728 5.138979 0.374514 0.366609 5 H -0.041842 0.005274 -0.004785 0.374514 0.608793 -0.036545 6 H -0.046728 -0.004785 0.006204 0.366609 -0.036545 0.606902 7 C 0.346880 -0.044644 -0.036538 -0.043418 -0.001580 0.000636 8 H -0.053846 0.005019 -0.002143 -0.002136 0.003887 -0.000237 9 C -0.043418 -0.001580 0.000636 0.346880 -0.044644 -0.036538 10 H -0.002136 0.003887 -0.000237 -0.053846 0.005019 -0.002143 11 C -0.001164 0.000086 0.001683 -0.038253 -0.005180 0.000862 12 H -0.000107 0.000008 -0.000053 0.004762 0.000114 -0.000208 13 H 0.000189 0.000016 0.000071 -0.011372 0.006146 0.000182 14 C -0.038253 -0.005180 0.000862 -0.001164 0.000086 0.001683 15 H 0.004762 0.000114 -0.000208 -0.000107 0.000008 -0.000053 16 H -0.011372 0.006146 0.000182 0.000189 0.000016 0.000071 7 8 9 10 11 12 1 C 0.346880 -0.053846 -0.043418 -0.002136 -0.001164 -0.000107 2 H -0.044644 0.005019 -0.001580 0.003887 0.000086 0.000008 3 H -0.036538 -0.002143 0.000636 -0.000237 0.001683 -0.000053 4 C -0.043418 -0.002136 0.346880 -0.053846 -0.038253 0.004762 5 H -0.001580 0.003887 -0.044644 0.005019 -0.005180 0.000114 6 H 0.000636 -0.000237 -0.036538 -0.002143 0.000862 -0.000208 7 C 4.860377 0.370677 0.004858 0.000060 -0.000072 0.000002 8 H 0.370677 0.608993 0.000060 0.000004 0.000001 0.000000 9 C 0.004858 0.000060 4.860377 0.370677 0.648063 -0.026331 10 H 0.000060 0.000004 0.370677 0.608993 -0.045462 -0.007376 11 C -0.000072 0.000001 0.648063 -0.045462 4.999690 0.365962 12 H 0.000002 0.000000 -0.026331 -0.007376 0.365962 0.581286 13 H -0.000004 -0.000001 -0.040178 0.005557 0.374878 -0.041584 14 C 0.648063 -0.045462 -0.000072 0.000001 0.000000 0.000000 15 H -0.026331 -0.007376 0.000002 0.000000 0.000000 0.000000 16 H -0.040178 0.005557 -0.000004 -0.000001 0.000000 0.000000 13 14 15 16 1 C 0.000189 -0.038253 0.004762 -0.011372 2 H 0.000016 -0.005180 0.000114 0.006146 3 H 0.000071 0.000862 -0.000208 0.000182 4 C -0.011372 -0.001164 -0.000107 0.000189 5 H 0.006146 0.000086 0.000008 0.000016 6 H 0.000182 0.001683 -0.000053 0.000071 7 C -0.000004 0.648063 -0.026331 -0.040178 8 H -0.000001 -0.045462 -0.007376 0.005557 9 C -0.040178 -0.000072 0.000002 -0.000004 10 H 0.005557 0.000001 0.000000 -0.000001 11 C 0.374878 0.000000 0.000000 0.000000 12 H -0.041584 0.000000 0.000000 0.000000 13 H 0.585063 0.000000 0.000000 0.000000 14 C 0.000000 4.999690 0.365962 0.374878 15 H 0.000000 0.365962 0.581286 -0.041584 16 H 0.000000 0.374878 -0.041584 0.585063 Mulliken charges: 1 1 C -0.296487 2 H 0.130718 3 H 0.144087 4 C -0.296487 5 H 0.130718 6 H 0.144087 7 C -0.038786 8 H 0.117002 9 C -0.038786 10 H 0.117002 11 C -0.301095 12 H 0.123524 13 H 0.121036 14 C -0.301095 15 H 0.123524 16 H 0.121036 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021681 4 C -0.021681 7 C 0.078216 9 C 0.078216 11 C -0.056534 14 C -0.056534 Electronic spatial extent (au): = 931.2087 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= -38.5782 YY= -35.9973 ZZ= -40.7605 XY= -0.1835 XZ= 1.1405 YZ= 0.4151 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1329 YY= 2.4480 ZZ= -2.3152 XY= -0.1835 XZ= 1.1405 YZ= 0.4151 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= -1048.5577 YYYY= -100.9503 ZZZZ= -84.2976 XXXY= -7.5537 XXXZ= 27.8640 YYYX= 1.1517 YYYZ= 1.0139 ZZZX= -0.2726 ZZZY= 0.8174 XXYY= -188.7624 XXZZ= -218.0825 YYZZ= -33.5365 XXYZ= 0.3856 YYXZ= 0.4856 ZZXY= -0.0250 N-N= 2.109903852130D+02 E-N=-9.647205507294D+02 KE= 2.331488406255D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RB3LYP|6-31G|C6H10|KFL13|07-Dec-20 15|0||# opt b3lyp/6-31g geom=connectivity integral=grid=ultrafine||Tit le Card Required||0,1|C,0.4203605424,0.321821398,-0.6284836299|H,0.164 1052532,1.3862400627,-0.7173958472|H,1.4982126251,0.2721955103,-0.4137 979858|C,-0.3411932784,-0.2949850436,0.579289867|H,-0.0849379875,-1.35 94037081,0.6682020822|H,-1.4190453605,-0.2453591621,0.3646042176|C,0.1 220711123,-0.3865613358,-1.9251605258|H,0.3883199705,-1.4447907321,-1. 9557867689|C,-0.0429038545,0.4133976909,1.8759667634|H,-0.3091527205,1 .4716270852,1.9065930068|C,0.5203793557,-0.1500909504,2.9511882887|H,0 .717778599,0.4124974342,3.858834138|H,0.8021979037,-1.2006426942,2.964 6283601|C,-0.4412120984,0.176927308,-3.0003820494|H,-0.6386113525,-0.3 85661077,-3.908027896|H,-0.7230306397,1.2274790538,-3.0138221208||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-234.5597056|RMSD=2.066e-009|RMSF=5. 026e-005|Dipole=0.,0.,0.|Quadrupole=-1.2841648,1.5524493,-0.2682844,-0 .9515293,0.9198952,0.3976565|PG=C01 [X(C6H10)]||@ IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 13:09:17 2015.