Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 177432. 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\C i_input.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-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-07 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: 3-21G (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, 120 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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=4722892. 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(RHF) = -231.682792770 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.17707 -11.17680 -11.16486 -11.16464 -11.16028 Alpha occ. eigenvalues -- -11.16027 -1.09430 -1.04077 -0.96654 -0.86334 Alpha occ. eigenvalues -- -0.75795 -0.75725 -0.66595 -0.62825 -0.61003 Alpha occ. eigenvalues -- -0.56484 -0.54674 -0.52998 -0.51348 -0.48625 Alpha occ. eigenvalues -- -0.45901 -0.36317 -0.34195 Alpha virt. eigenvalues -- 0.17009 0.18826 0.27441 0.29485 0.31030 Alpha virt. eigenvalues -- 0.31812 0.34611 0.34875 0.37056 0.37865 Alpha virt. eigenvalues -- 0.38376 0.39446 0.44134 0.50076 0.51900 Alpha virt. eigenvalues -- 0.55772 0.57806 0.85271 0.91033 0.93309 Alpha virt. eigenvalues -- 0.94372 0.98482 0.99411 1.01540 1.03419 Alpha virt. eigenvalues -- 1.08391 1.08581 1.09899 1.10491 1.12680 Alpha virt. eigenvalues -- 1.18400 1.23633 1.26748 1.31466 1.32725 Alpha virt. eigenvalues -- 1.35396 1.37294 1.39440 1.39515 1.40717 Alpha virt. eigenvalues -- 1.44405 1.46502 1.62618 1.64572 1.73278 Alpha virt. eigenvalues -- 1.78491 1.82295 1.98904 2.16305 2.25961 Alpha virt. eigenvalues -- 2.52071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464798 0.393246 0.385362 0.228475 -0.045782 -0.045927 2 H 0.393246 0.484753 -0.021018 -0.045782 0.002953 -0.000956 3 H 0.385362 -0.021018 0.490856 -0.045927 -0.000956 0.003177 4 C 0.228475 -0.045782 -0.045927 5.464798 0.393246 0.385362 5 H -0.045782 0.002953 -0.000956 0.393246 0.484753 -0.021018 6 H -0.045927 -0.000956 0.003177 0.385362 -0.021018 0.490856 7 C 0.272702 -0.044343 -0.041896 -0.089980 0.000097 -0.000584 8 H -0.030732 0.001585 -0.001198 0.001006 0.000419 0.000094 9 C -0.089980 0.000097 -0.000584 0.272702 -0.044343 -0.041896 10 H 0.001006 0.000419 0.000094 -0.030732 0.001585 -0.001198 11 C 0.000046 0.000362 0.002371 -0.089784 -0.000156 0.002573 12 H -0.000052 -0.000002 -0.000016 0.002482 0.000046 -0.000052 13 H 0.000287 0.000008 0.000379 -0.001955 0.001547 0.000056 14 C -0.089784 -0.000156 0.002573 0.000046 0.000362 0.002371 15 H 0.002482 0.000046 -0.000052 -0.000052 -0.000002 -0.000016 16 H -0.001955 0.001547 0.000056 0.000287 0.000008 0.000379 7 8 9 10 11 12 1 C 0.272702 -0.030732 -0.089980 0.001006 0.000046 -0.000052 2 H -0.044343 0.001585 0.000097 0.000419 0.000362 -0.000002 3 H -0.041896 -0.001198 -0.000584 0.000094 0.002371 -0.000016 4 C -0.089980 0.001006 0.272702 -0.030732 -0.089784 0.002482 5 H 0.000097 0.000419 -0.044343 0.001585 -0.000156 0.000046 6 H -0.000584 0.000094 -0.041896 -0.001198 0.002573 -0.000052 7 C 5.308908 0.399712 0.005603 -0.000038 -0.000057 0.000001 8 H 0.399712 0.444470 -0.000038 0.000000 0.000002 0.000000 9 C 0.005603 -0.000038 5.308908 0.399712 0.525242 -0.050236 10 H -0.000038 0.000000 0.399712 0.444470 -0.039499 -0.001311 11 C -0.000057 0.000002 0.525242 -0.039499 5.224010 0.394136 12 H 0.000001 0.000000 -0.050236 -0.001311 0.394136 0.463025 13 H -0.000009 0.000000 -0.054357 0.001980 0.400323 -0.018968 14 C 0.525242 -0.039499 -0.000057 0.000002 -0.000001 0.000000 15 H -0.050236 -0.001311 0.000001 0.000000 0.000000 0.000000 16 H -0.054357 0.001980 -0.000009 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000287 -0.089784 0.002482 -0.001955 2 H 0.000008 -0.000156 0.000046 0.001547 3 H 0.000379 0.002573 -0.000052 0.000056 4 C -0.001955 0.000046 -0.000052 0.000287 5 H 0.001547 0.000362 -0.000002 0.000008 6 H 0.000056 0.002371 -0.000016 0.000379 7 C -0.000009 0.525242 -0.050236 -0.054357 8 H 0.000000 -0.039499 -0.001311 0.001980 9 C -0.054357 -0.000057 0.000001 -0.000009 10 H 0.001980 0.000002 0.000000 0.000000 11 C 0.400323 -0.000001 0.000000 0.000000 12 H -0.018968 0.000000 0.000000 0.000000 13 H 0.464663 0.000000 0.000000 0.000000 14 C 0.000000 5.224010 0.394136 0.400323 15 H 0.000000 0.394136 0.463025 -0.018968 16 H 0.000000 0.400323 -0.018968 0.464663 Mulliken charges: 1 1 C -0.444192 2 H 0.227241 3 H 0.226779 4 C -0.444192 5 H 0.227241 6 H 0.226779 7 C -0.230766 8 H 0.223511 9 C -0.230766 10 H 0.223511 11 C -0.419567 12 H 0.210947 13 H 0.206047 14 C -0.419567 15 H 0.210947 16 H 0.206047 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009828 4 C 0.009828 7 C -0.007255 9 C -0.007255 11 C -0.002573 14 C -0.002573 Electronic spatial extent (au): = 864.3496 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= -39.4486 YY= -36.6509 ZZ= -41.2261 XY= 0.3837 XZ= 1.7437 YZ= -2.3734 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3400 YY= 2.4576 ZZ= -2.1176 XY= 0.3837 XZ= 1.7437 YZ= -2.3734 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= -948.8604 YYYY= -114.0808 ZZZZ= -90.1148 XXXY= 7.9264 XXXZ= 37.6925 YYYX= -0.9678 YYYZ= -5.5100 ZZZX= 0.2324 ZZZY= -3.7699 XXYY= -180.0852 XXZZ= -196.0055 YYZZ= -33.8660 XXYZ= -13.8335 YYXZ= 1.2655 ZZXY= 0.3483 N-N= 2.138816346203D+02 E-N=-9.658678911742D+02 KE= 2.311264550192D+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 -0.009516830 -0.021665226 -0.020146125 2 1 0.001494401 0.009106324 -0.001261415 3 1 0.008372043 0.000327331 0.005217349 4 6 0.009516861 0.021665236 0.020146108 5 1 -0.001494403 -0.009106320 0.001261417 6 1 -0.008372048 -0.000327330 -0.005217349 7 6 -0.028416855 0.040580573 -0.023444380 8 1 0.001796519 -0.002937057 0.002937165 9 6 0.028416851 -0.040580594 0.023444387 10 1 -0.001796556 0.002937045 -0.002937147 11 6 -0.033326087 0.029425163 -0.031808377 12 1 0.004490054 -0.002704681 0.002880263 13 1 0.002170991 -0.002617209 0.004175542 14 6 0.033326152 -0.029425113 0.031808342 15 1 -0.004490048 0.002704684 -0.002880267 16 1 -0.002171045 0.002617171 -0.004175516 ------------------------------------------------------------------- Cartesian Forces: Max 0.040580594 RMS 0.017353456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043056463 RMS 0.008787302 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=-1.36722925D-02 EMin= 2.36824054D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04634184 RMS(Int)= 0.00113161 Iteration 2 RMS(Cart)= 0.00180983 RMS(Int)= 0.00015771 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00015771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R2 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R3 2.91018 0.00862 0.00000 0.02886 0.02886 2.93904 R4 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R5 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R6 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R7 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R8 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R9 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R10 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R11 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R12 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 R13 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 R14 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 R15 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 A1 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A2 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A3 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A4 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A5 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A6 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A7 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A8 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A9 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A10 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A11 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A12 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A13 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A14 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A15 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A16 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A17 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A18 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A19 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A20 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A21 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 A22 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A23 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A24 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.04720 0.00267 0.00000 0.03550 0.03544 1.08263 D3 -1.04720 0.00068 0.00000 0.01457 0.01479 -1.03240 D4 -1.04720 -0.00267 0.00000 -0.03550 -0.03544 -1.08263 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 -0.00199 0.00000 -0.02093 -0.02064 1.02655 D7 1.04720 -0.00068 0.00000 -0.01457 -0.01479 1.03240 D8 -1.04720 0.00199 0.00000 0.02093 0.02064 -1.02655 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.61799 -0.00041 0.00000 0.03844 0.03829 2.65628 D11 -0.52360 -0.00129 0.00000 0.00449 0.00464 -0.51896 D12 0.52360 0.00155 0.00000 0.06303 0.06304 0.58663 D13 -2.61799 0.00068 0.00000 0.02908 0.02938 -2.58861 D14 -1.57080 0.00199 0.00000 0.06254 0.06224 -1.50856 D15 1.57080 0.00111 0.00000 0.02859 0.02858 1.59938 D16 1.57080 -0.00199 0.00000 -0.06254 -0.06224 1.50856 D17 -1.57080 -0.00111 0.00000 -0.02859 -0.02859 -1.59938 D18 -2.61799 0.00041 0.00000 -0.03844 -0.03829 -2.65628 D19 0.52360 0.00129 0.00000 -0.00449 -0.00464 0.51896 D20 -0.52360 -0.00155 0.00000 -0.06303 -0.06304 -0.58663 D21 2.61799 -0.00068 0.00000 -0.02908 -0.02938 2.58861 D22 3.14159 0.00142 0.00000 0.04112 0.04134 -3.10026 D23 0.00000 0.00148 0.00000 0.04260 0.04281 0.04281 D24 0.00000 0.00054 0.00000 0.00717 0.00696 0.00696 D25 -3.14159 0.00060 0.00000 0.00865 0.00843 -3.13316 D26 -3.14159 -0.00142 0.00000 -0.04112 -0.04134 3.10026 D27 0.00000 -0.00148 0.00000 -0.04260 -0.04281 -0.04281 D28 0.00000 -0.00054 0.00000 -0.00717 -0.00696 -0.00696 D29 -3.14159 -0.00060 0.00000 -0.00865 -0.00844 3.13316 Item Value Threshold Converged? Maximum Force 0.043056 0.000450 NO RMS Force 0.008787 0.000300 NO Maximum Displacement 0.171948 0.001800 NO RMS Displacement 0.045769 0.001200 NO Predicted change in Energy=-7.325636D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549606 0.246507 -0.563359 2 1 0 0.496304 1.321376 -0.679812 3 1 0 1.544296 -0.008138 -0.219852 4 6 0 -0.470438 -0.219670 0.514166 5 1 0 -0.417136 -1.294540 0.630618 6 1 0 -1.465128 0.034974 0.170658 7 6 0 0.275474 -0.411336 -1.908830 8 1 0 0.718467 -1.373595 -2.084511 9 6 0 -0.196307 0.438172 1.859636 10 1 0 -0.639300 1.400431 2.035317 11 6 0 0.574610 -0.096618 2.779567 12 1 0 0.777503 0.410557 3.702927 13 1 0 1.022363 -1.060554 2.630218 14 6 0 -0.495442 0.123455 -2.828760 15 1 0 -0.698336 -0.383721 -3.752121 16 1 0 -0.943196 1.087390 -2.679411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082473 0.000000 3 H 1.082705 1.754269 0.000000 4 C 1.555272 2.176005 2.154688 0.000000 5 H 2.176005 3.065064 2.495065 1.082473 0.000000 6 H 2.154688 2.495064 3.034962 1.082705 1.754269 7 C 1.522562 2.135777 2.150610 2.542445 2.776429 8 H 2.228709 3.047196 2.454266 3.081908 2.944108 9 C 2.542445 2.776429 2.748302 1.522562 2.135777 10 H 3.081908 2.944108 3.440632 2.228709 3.047196 11 C 3.360582 3.739538 3.153511 2.497861 2.652651 12 H 4.275517 4.485205 4.018890 3.481773 3.711280 13 H 3.482936 4.111767 3.082676 2.722722 2.474935 14 C 2.497861 2.652651 3.314250 3.360582 3.739538 15 H 3.481773 3.711280 4.200878 4.275517 4.485205 16 H 2.722722 2.474935 3.665682 3.482936 4.111767 6 7 8 9 10 6 H 0.000000 7 C 2.748302 0.000000 8 H 3.440631 1.073801 0.000000 9 C 2.150610 3.891732 4.435720 0.000000 10 H 2.454266 4.435720 5.148955 1.073801 0.000000 11 C 3.314250 4.708459 5.030966 1.313996 2.066069 12 H 4.200878 5.693800 6.056494 2.084896 2.401687 13 H 3.665682 4.645673 4.734872 2.079696 3.028445 14 C 3.153511 1.313996 2.066069 4.708459 5.030966 15 H 4.018889 2.084896 2.401687 5.693800 6.056494 16 H 3.082676 2.079696 3.028445 4.645673 4.734872 11 12 13 14 15 11 C 0.000000 12 H 1.072841 0.000000 13 H 1.073294 1.837071 0.000000 14 C 5.713736 6.660762 5.788441 0.000000 15 H 6.660762 7.641120 6.644784 1.072841 0.000000 16 H 5.788441 6.644784 6.055514 1.073294 1.837071 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 -0.483477 0.298523 0.530897 2 1 0 -0.572125 -0.379310 1.370201 3 1 0 -0.059595 1.228056 0.889425 4 6 0 0.483477 -0.298523 -0.530897 5 1 0 0.572125 0.379310 -1.370201 6 1 0 0.059595 -1.228056 -0.889425 7 6 0 -1.867189 0.544994 -0.054584 8 1 0 -2.030927 1.483489 -0.550028 9 6 0 1.867189 -0.544994 0.054584 10 1 0 2.030927 -1.483489 0.550028 11 6 0 2.836398 0.341197 0.011165 12 1 0 3.788994 0.150617 0.466386 13 1 0 2.699253 1.283070 -0.484848 14 6 0 -2.836398 -0.341197 -0.011165 15 1 0 -3.788994 -0.150618 -0.466387 16 1 0 -2.699253 -1.283070 0.484848 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6933538 1.4502581 1.4100082 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1884139762 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.69D-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\Ci_input.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005219 0.001938 0.000636 Ang= -0.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4722744. 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(RHF) = -231.690191656 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0017 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 -0.000209252 -0.005155793 -0.005050349 2 1 -0.000269675 0.001333870 0.002258549 3 1 0.001003736 0.001256299 -0.000012368 4 6 0.000209255 0.005155798 0.005050353 5 1 0.000269676 -0.001333873 -0.002258551 6 1 -0.001003738 -0.001256299 0.000012367 7 6 0.000274794 0.002114632 0.006568369 8 1 0.000599192 -0.001809427 0.001977567 9 6 -0.000274792 -0.002114632 -0.006568374 10 1 -0.000599192 0.001809427 -0.001977567 11 6 -0.000802573 0.000691360 0.000861098 12 1 0.001103119 -0.001885632 0.001019899 13 1 0.001786274 -0.000897288 0.002444680 14 6 0.000802551 -0.000691372 -0.000861085 15 1 -0.001103107 0.001885638 -0.001019905 16 1 -0.001786269 0.000897292 -0.002444684 ------------------------------------------------------------------- Cartesian Forces: Max 0.006568374 RMS 0.002367788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005103999 RMS 0.001802285 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= -7.40D-03 DEPred=-7.33D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 5.0454D-01 8.0250D-01 Trust test= 1.01D+00 RLast= 2.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01260 Eigenvalues --- 0.02680 0.02681 0.02681 0.02722 0.04106 Eigenvalues --- 0.04108 0.05333 0.05364 0.08933 0.08970 Eigenvalues --- 0.12613 0.12815 0.14437 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16028 0.20810 0.21975 Eigenvalues --- 0.22001 0.22482 0.27640 0.28519 0.28753 Eigenvalues --- 0.36760 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37357 Eigenvalues --- 0.53930 0.62943 RFO step: Lambda=-2.10042245D-03 EMin= 2.34382082D-03 Quartic linear search produced a step of 0.05845. Iteration 1 RMS(Cart)= 0.08375072 RMS(Int)= 0.00261964 Iteration 2 RMS(Cart)= 0.00337790 RMS(Int)= 0.00002790 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00002768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 R2 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 R3 2.93904 -0.00148 0.00169 -0.00451 -0.00282 2.93622 R4 2.87723 -0.00455 -0.00193 -0.01760 -0.01953 2.85770 R5 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 R6 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 R7 2.87723 -0.00455 -0.00193 -0.01760 -0.01953 2.85770 R8 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416 R9 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580 R10 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416 R11 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580 R12 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 R13 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 R14 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 R15 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 A1 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885 A2 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 A3 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 A4 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A5 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A6 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 A7 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 A8 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A9 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 A10 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885 A11 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 A12 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A13 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148 A14 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090 A15 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058 A16 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148 A17 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090 A18 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058 A19 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902 A20 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568 A21 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843 A22 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902 A23 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568 A24 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.08263 0.00092 0.00207 0.01562 0.01766 1.10029 D3 -1.03240 0.00098 0.00086 0.01425 0.01511 -1.01730 D4 -1.08263 -0.00092 -0.00207 -0.01562 -0.01766 -1.10029 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.02655 0.00006 -0.00121 -0.00137 -0.00255 1.02401 D7 1.03240 -0.00098 -0.00086 -0.01425 -0.01511 1.01730 D8 -1.02655 -0.00006 0.00121 0.00137 0.00255 -1.02401 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.65628 0.00104 0.00224 0.13792 0.14021 2.79649 D11 -0.51896 0.00122 0.00027 0.15078 0.15104 -0.36792 D12 0.58663 0.00041 0.00368 0.13497 0.13867 0.72530 D13 -2.58861 0.00058 0.00172 0.14782 0.14950 -2.43911 D14 -1.50856 0.00026 0.00364 0.13508 0.13874 -1.36982 D15 1.59938 0.00044 0.00167 0.14793 0.14957 1.74895 D16 1.50856 -0.00026 -0.00364 -0.13508 -0.13874 1.36982 D17 -1.59938 -0.00044 -0.00167 -0.14793 -0.14957 -1.74895 D18 -2.65628 -0.00104 -0.00224 -0.13793 -0.14021 -2.79649 D19 0.51896 -0.00122 -0.00027 -0.15078 -0.15104 0.36792 D20 -0.58663 -0.00041 -0.00368 -0.13497 -0.13867 -0.72530 D21 2.58861 -0.00058 -0.00172 -0.14782 -0.14950 2.43911 D22 -3.10026 -0.00037 0.00242 -0.01812 -0.01575 -3.11600 D23 0.04281 -0.00007 0.00250 -0.00742 -0.00496 0.03785 D24 0.00696 -0.00026 0.00041 -0.00549 -0.00504 0.00192 D25 -3.13316 0.00003 0.00049 0.00521 0.00575 -3.12741 D26 3.10026 0.00037 -0.00242 0.01812 0.01575 3.11600 D27 -0.04281 0.00007 -0.00250 0.00742 0.00496 -0.03785 D28 -0.00696 0.00026 -0.00041 0.00549 0.00504 -0.00192 D29 3.13316 -0.00003 -0.00049 -0.00521 -0.00575 3.12741 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.001802 0.000300 NO Maximum Displacement 0.226756 0.001800 NO RMS Displacement 0.083794 0.001200 NO Predicted change in Energy=-1.396273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.513479 0.274175 -0.582258 2 1 0 0.397344 1.348839 -0.678829 3 1 0 1.535773 0.080060 -0.275693 4 6 0 -0.434312 -0.247339 0.533064 5 1 0 -0.318177 -1.322003 0.629635 6 1 0 -1.456606 -0.053224 0.226500 7 6 0 0.223802 -0.399672 -1.904702 8 1 0 0.617653 -1.394799 -2.020074 9 6 0 -0.144635 0.426508 1.855508 10 1 0 -0.538486 1.421636 1.970880 11 6 0 0.560349 -0.113720 2.825816 12 1 0 0.761947 0.409219 3.741269 13 1 0 0.958118 -1.109972 2.750212 14 6 0 -0.481182 0.140556 -2.875010 15 1 0 -0.682780 -0.382383 -3.790462 16 1 0 -0.878951 1.136808 -2.799405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085226 0.000000 3 H 1.084780 1.751668 0.000000 4 C 1.553779 2.169820 2.154649 0.000000 5 H 2.169820 3.058994 2.494500 1.085226 0.000000 6 H 2.154649 2.494500 3.037153 1.084780 1.751668 7 C 1.512230 2.142468 2.145945 2.529629 2.750872 8 H 2.205367 3.061867 2.461914 2.990286 2.811056 9 C 2.529629 2.750872 2.736022 1.512230 2.142468 10 H 2.990286 2.811056 3.339082 2.205367 3.061867 11 C 3.430398 3.801077 3.257049 2.502782 2.656119 12 H 4.332765 4.533551 4.104039 3.486356 3.721029 13 H 3.635783 4.256588 3.302418 2.756581 2.484095 14 C 2.502782 2.656119 3.290625 3.430398 3.801077 15 H 3.486356 3.721029 4.182037 4.332765 4.533551 16 H 2.756581 2.484095 3.649210 3.635783 4.256588 6 7 8 9 10 6 H 0.000000 7 C 2.736022 0.000000 8 H 3.339082 1.076433 0.000000 9 C 2.145945 3.867492 4.349526 0.000000 10 H 2.461914 4.349526 5.019630 1.076433 0.000000 11 C 3.290625 4.751087 5.012694 1.315426 2.072599 12 H 4.182037 5.728951 6.038905 2.092435 2.418757 13 H 3.649210 4.765707 4.790894 2.092207 3.042403 14 C 3.257049 1.315426 2.072599 4.751087 5.012694 15 H 4.104039 2.092435 2.418757 5.728951 6.038905 16 H 3.302418 2.092207 3.042403 4.765707 4.790895 11 12 13 14 15 11 C 0.000000 12 H 1.073387 0.000000 13 H 1.075386 1.824450 0.000000 14 C 5.800764 6.737410 5.939573 0.000000 15 H 6.737410 7.709789 6.782503 1.073387 0.000000 16 H 5.939573 6.782503 6.262675 1.075386 1.824450 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 -0.505149 0.149225 0.571064 2 1 0 -0.591380 -0.722779 1.211289 3 1 0 -0.107060 0.960136 1.171645 4 6 0 0.505149 -0.149226 -0.571064 5 1 0 0.591380 0.722779 -1.211289 6 1 0 0.107060 -0.960136 -1.171645 7 6 0 -1.861907 0.521911 0.016852 8 1 0 -1.958805 1.530252 -0.347245 9 6 0 1.861907 -0.521911 -0.016852 10 1 0 1.958805 -1.530252 0.347245 11 6 0 2.883889 0.302463 0.062566 12 1 0 3.824294 0.003186 0.484740 13 1 0 2.826922 1.312311 -0.302698 14 6 0 -2.883889 -0.302463 -0.062566 15 1 0 -3.824294 -0.003186 -0.484740 16 1 0 -2.826922 -1.312311 0.302698 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4802815 1.4146248 1.3897488 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8222183131 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.48D-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\Ci_input.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995032 -0.099494 0.001959 0.002979 Ang= -11.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4722578. 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(RHF) = -231.691742973 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0018 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 0.000009935 0.000641449 -0.000812805 2 1 -0.000410685 -0.000445858 0.000157177 3 1 -0.000089700 0.000250327 -0.000611639 4 6 -0.000009944 -0.000641450 0.000812812 5 1 0.000410685 0.000445858 -0.000157178 6 1 0.000089701 -0.000250329 0.000611637 7 6 0.001382658 0.000403460 0.001589614 8 1 -0.000976486 -0.000459467 0.000411484 9 6 -0.001382649 -0.000403455 -0.001589619 10 1 0.000976483 0.000459465 -0.000411483 11 6 -0.000144367 -0.001076241 0.001391330 12 1 0.000111253 0.000157334 -0.000102769 13 1 0.000064982 0.000392577 -0.000124641 14 6 0.000144386 0.001076249 -0.001391338 15 1 -0.000111264 -0.000157338 0.000102774 16 1 -0.000064987 -0.000392580 0.000124644 ------------------------------------------------------------------- Cartesian Forces: Max 0.001589619 RMS 0.000682552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001091786 RMS 0.000381389 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= -1.55D-03 DEPred=-1.40D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 8.4853D-01 1.5278D+00 Trust test= 1.11D+00 RLast= 5.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00237 0.00237 0.01259 0.01306 Eigenvalues --- 0.02681 0.02682 0.02699 0.02742 0.04087 Eigenvalues --- 0.04106 0.05382 0.05453 0.08923 0.09102 Eigenvalues --- 0.12602 0.12793 0.15609 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16025 0.20606 0.21949 Eigenvalues --- 0.22001 0.22554 0.27235 0.28519 0.28992 Eigenvalues --- 0.37106 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37301 0.37369 Eigenvalues --- 0.53930 0.62013 RFO step: Lambda=-8.48769448D-04 EMin= 1.67936635D-03 Quartic linear search produced a step of 0.61289. Iteration 1 RMS(Cart)= 0.10832632 RMS(Int)= 0.00796056 Iteration 2 RMS(Cart)= 0.00865465 RMS(Int)= 0.00005188 Iteration 3 RMS(Cart)= 0.00005176 RMS(Int)= 0.00003134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 R2 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 R3 2.93622 0.00055 -0.00173 0.00455 0.00282 2.93903 R4 2.85770 -0.00101 -0.01197 0.00165 -0.01032 2.84738 R5 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 R6 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 R7 2.85770 -0.00101 -0.01197 0.00165 -0.01032 2.84738 R8 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553 R9 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763 R10 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553 R11 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763 R12 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880 R13 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190 R14 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880 R15 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190 A1 1.87885 0.00003 -0.00626 0.00518 -0.00112 1.87772 A2 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 A3 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 A4 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A5 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177 A6 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952 A7 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 A8 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A9 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952 A10 1.87885 0.00003 -0.00626 0.00518 -0.00112 1.87772 A11 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 A12 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177 A13 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376 A14 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887 A15 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967 A16 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376 A17 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887 A18 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967 A19 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084 A20 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960 A21 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273 A22 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084 A23 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960 A24 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.10029 -0.00016 0.01082 -0.00977 0.00104 1.10132 D3 -1.01730 0.00010 0.00926 -0.00235 0.00689 -1.01040 D4 -1.10029 0.00016 -0.01082 0.00977 -0.00104 -1.10132 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 1.02401 0.00026 -0.00156 0.00741 0.00586 1.02987 D7 1.01730 -0.00010 -0.00926 0.00235 -0.00689 1.01040 D8 -1.02401 -0.00026 0.00156 -0.00741 -0.00586 -1.02987 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.79649 0.00056 0.08593 0.13651 0.22245 3.01894 D11 -0.36792 0.00033 0.09257 0.10711 0.19968 -0.16824 D12 0.72530 0.00062 0.08499 0.13795 0.22294 0.94824 D13 -2.43911 0.00040 0.09163 0.10855 0.20017 -2.23894 D14 -1.36982 0.00064 0.08503 0.14111 0.22614 -1.14368 D15 1.74895 0.00041 0.09167 0.11171 0.20337 1.95232 D16 1.36982 -0.00064 -0.08503 -0.14111 -0.22614 1.14368 D17 -1.74895 -0.00041 -0.09167 -0.11171 -0.20337 -1.95232 D18 -2.79649 -0.00056 -0.08593 -0.13650 -0.22245 -3.01894 D19 0.36792 -0.00033 -0.09257 -0.10711 -0.19968 0.16824 D20 -0.72530 -0.00062 -0.08499 -0.13795 -0.22294 -0.94824 D21 2.43911 -0.00040 -0.09163 -0.10855 -0.20017 2.23894 D22 -3.11600 0.00028 -0.00965 0.02860 0.01894 -3.09706 D23 0.03785 -0.00010 -0.00304 0.00380 0.00075 0.03861 D24 0.00192 0.00005 -0.00309 -0.00175 -0.00483 -0.00291 D25 -3.12741 -0.00033 0.00352 -0.02655 -0.02301 3.13276 D26 3.11600 -0.00028 0.00965 -0.02860 -0.01894 3.09706 D27 -0.03785 0.00010 0.00304 -0.00380 -0.00075 -0.03861 D28 -0.00192 -0.00005 0.00309 0.00175 0.00483 0.00291 D29 3.12741 0.00033 -0.00352 0.02655 0.02301 -3.13276 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.294003 0.001800 NO RMS Displacement 0.114124 0.001200 NO Predicted change in Energy=-8.595169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459931 0.315200 -0.605072 2 1 0 0.247041 1.376031 -0.689332 3 1 0 1.509895 0.210617 -0.352814 4 6 0 -0.380764 -0.288364 0.555879 5 1 0 -0.167874 -1.349195 0.640138 6 1 0 -1.430728 -0.183781 0.303620 7 6 0 0.167933 -0.383910 -1.907509 8 1 0 0.462073 -1.419177 -1.951879 9 6 0 -0.088766 0.410746 1.858315 10 1 0 -0.382906 1.446014 1.902685 11 6 0 0.526654 -0.137606 2.884705 12 1 0 0.747749 0.414463 3.778539 13 1 0 0.843558 -1.165049 2.876910 14 6 0 -0.447486 0.164442 -2.933899 15 1 0 -0.668583 -0.387626 -3.827733 16 1 0 -0.764391 1.191886 -2.926104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085258 0.000000 3 H 1.084895 1.751067 0.000000 4 C 1.555270 2.171382 2.156223 0.000000 5 H 2.171382 3.060475 2.496774 1.085258 0.000000 6 H 2.156223 2.496774 3.038704 1.084895 1.751067 7 C 1.506771 2.141870 2.138083 2.525564 2.745004 8 H 2.195895 3.074647 2.512204 2.877145 2.668386 9 C 2.525564 2.745004 2.735847 1.506771 2.141870 10 H 2.877145 2.668386 3.193145 2.195895 3.074647 11 C 3.519663 3.891403 3.401404 2.503910 2.643558 12 H 4.394172 4.597521 4.206008 3.486122 3.714622 13 H 3.802961 4.419390 3.573176 2.766718 2.461718 14 C 2.503910 2.643558 3.239672 3.519663 3.891403 15 H 3.486122 3.714622 4.144722 4.394171 4.597520 16 H 2.766718 2.461718 3.571707 3.802961 4.419390 6 7 8 9 10 6 H 0.000000 7 C 2.735847 0.000000 8 H 3.193145 1.077156 0.000000 9 C 2.138083 3.857305 4.262584 0.000000 10 H 2.512204 4.262584 4.876574 1.077156 0.000000 11 C 3.239672 4.811928 5.003912 1.316399 2.073526 12 H 4.144722 5.771025 6.023416 2.094525 2.421014 13 H 3.571706 4.894621 4.850497 2.095208 3.044828 14 C 3.401404 1.316399 2.073526 4.811928 5.003912 15 H 4.206007 2.094525 2.421014 5.771025 6.023416 16 H 3.573175 2.095208 3.044828 4.894621 4.850497 11 12 13 14 15 11 C 0.000000 12 H 1.073593 0.000000 13 H 1.075234 1.821256 0.000000 14 C 5.907311 6.822604 6.099167 0.000000 15 H 6.822604 7.778478 6.916878 1.073593 0.000000 16 H 6.099167 6.916878 6.466500 1.075234 1.821256 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 -0.535835 -0.133049 0.547627 2 1 0 -0.632931 -1.202694 0.703243 3 1 0 -0.185524 0.302961 1.477236 4 6 0 0.535835 0.133049 -0.547627 5 1 0 0.632931 1.202694 -0.703243 6 1 0 0.185524 -0.302961 -1.477236 7 6 0 -1.864752 0.464353 0.163636 8 1 0 -1.887799 1.539646 0.104634 9 6 0 1.864752 -0.464353 -0.163636 10 1 0 1.887799 -1.539646 -0.104634 11 6 0 2.941380 0.229349 0.140595 12 1 0 3.855836 -0.242144 0.447298 13 1 0 2.956959 1.303785 0.102195 14 6 0 -2.941380 -0.229349 -0.140595 15 1 0 -3.855836 0.242144 -0.447298 16 1 0 -2.956959 -1.303785 -0.102195 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5878117 1.3742053 1.3586210 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3158406568 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.25D-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\Ci_input.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980009 -0.198916 0.002126 0.003254 Ang= -22.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4722318. 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(RHF) = -231.692433377 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0018 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 0.000780013 0.000670737 0.001481305 2 1 -0.000316033 -0.000512450 -0.000487597 3 1 0.000431894 -0.000048456 0.000071049 4 6 -0.000779999 -0.000670737 -0.001481317 5 1 0.000316034 0.000512450 0.000487598 6 1 -0.000431894 0.000048459 -0.000071044 7 6 -0.002237269 -0.000597243 -0.000446664 8 1 0.000301560 0.000291054 -0.000424204 9 6 0.002237244 0.000597237 0.000446674 10 1 -0.000301550 -0.000291052 0.000424200 11 6 0.000556690 -0.000426097 0.000486201 12 1 -0.000951152 0.000326673 -0.000083271 13 1 -0.000412956 0.000240659 -0.000642212 14 6 -0.000556720 0.000426088 -0.000486190 15 1 0.000951167 -0.000326669 0.000083264 16 1 0.000412968 -0.000240655 0.000642207 ------------------------------------------------------------------- Cartesian Forces: Max 0.002237269 RMS 0.000717373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000972186 RMS 0.000424384 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= -6.90D-04 DEPred=-8.60D-04 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 7.39D-01 DXNew= 1.4270D+00 2.2166D+00 Trust test= 8.03D-01 RLast= 7.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00179 0.00237 0.00237 0.01265 0.01537 Eigenvalues --- 0.02681 0.02681 0.02693 0.02977 0.04107 Eigenvalues --- 0.04175 0.05384 0.05451 0.08916 0.09077 Eigenvalues --- 0.12599 0.12830 0.15806 0.15990 0.16000 Eigenvalues --- 0.16000 0.16015 0.16034 0.20592 0.21945 Eigenvalues --- 0.22003 0.22571 0.27520 0.28519 0.29020 Eigenvalues --- 0.37093 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37284 0.37394 Eigenvalues --- 0.53930 0.62269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.55347721D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97534 0.02466 Iteration 1 RMS(Cart)= 0.03528978 RMS(Int)= 0.00047687 Iteration 2 RMS(Cart)= 0.00078243 RMS(Int)= 0.00008534 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00008534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 R2 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R3 2.93903 -0.00058 -0.00007 -0.00108 -0.00115 2.93789 R4 2.84738 0.00097 0.00025 0.00197 0.00223 2.84961 R5 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 R6 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R7 2.84738 0.00097 0.00025 0.00197 0.00223 2.84961 R8 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512 R9 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 R10 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512 R11 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 R12 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861 R13 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082 R14 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861 R15 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082 A1 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008 A2 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 A3 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 A4 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A5 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A6 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065 A7 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 A8 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A9 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065 A10 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008 A11 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 A12 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A13 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534 A14 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964 A15 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820 A16 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534 A17 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964 A18 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820 A19 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807 A20 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657 A21 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845 A22 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807 A23 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657 A24 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 1.10132 -0.00023 -0.00003 -0.00396 -0.00399 1.09733 D3 -1.01040 -0.00041 -0.00017 -0.00682 -0.00699 -1.01739 D4 -1.10132 0.00023 0.00003 0.00396 0.00399 -1.09733 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 1.02987 -0.00018 -0.00014 -0.00285 -0.00300 1.02687 D7 1.01040 0.00041 0.00017 0.00682 0.00699 1.01739 D8 -1.02987 0.00018 0.00014 0.00285 0.00300 -1.02687 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.01894 -0.00029 -0.00548 0.03740 0.03190 3.05084 D11 -0.16824 0.00035 -0.00492 0.08128 0.07637 -0.09187 D12 0.94824 -0.00020 -0.00550 0.03784 0.03233 0.98057 D13 -2.23894 0.00044 -0.00494 0.08173 0.07681 -2.16213 D14 -1.14368 -0.00032 -0.00558 0.03447 0.02888 -1.11479 D15 1.95232 0.00032 -0.00501 0.07836 0.07336 2.02568 D16 1.14368 0.00032 0.00558 -0.03447 -0.02888 1.11479 D17 -1.95232 -0.00032 0.00501 -0.07836 -0.07336 -2.02568 D18 -3.01894 0.00029 0.00548 -0.03740 -0.03190 -3.05084 D19 0.16824 -0.00035 0.00492 -0.08128 -0.07637 0.09187 D20 -0.94824 0.00020 0.00550 -0.03784 -0.03233 -0.98057 D21 2.23894 -0.00044 0.00494 -0.08173 -0.07681 2.16213 D22 -3.09706 -0.00096 -0.00047 -0.04304 -0.04349 -3.14055 D23 0.03861 -0.00030 -0.00002 -0.02297 -0.02297 0.01564 D24 -0.00291 -0.00028 0.00012 0.00269 0.00279 -0.00012 D25 3.13276 0.00038 0.00057 0.02277 0.02331 -3.12711 D26 3.09706 0.00096 0.00047 0.04304 0.04349 3.14055 D27 -0.03861 0.00030 0.00002 0.02297 0.02297 -0.01564 D28 0.00291 0.00028 -0.00012 -0.00269 -0.00279 0.00012 D29 -3.13276 -0.00038 -0.00057 -0.02277 -0.02331 3.12711 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.087142 0.001800 NO RMS Displacement 0.035114 0.001200 NO Predicted change in Energy=-1.380350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440659 0.320910 -0.615217 2 1 0 0.200928 1.375154 -0.702654 3 1 0 1.498825 0.240527 -0.386720 4 6 0 -0.361492 -0.294073 0.566023 5 1 0 -0.121761 -1.348318 0.653460 6 1 0 -1.419658 -0.213691 0.337526 7 6 0 0.133198 -0.387662 -1.910324 8 1 0 0.420324 -1.424851 -1.950270 9 6 0 -0.054031 0.414499 1.861130 10 1 0 -0.341157 1.451688 1.901076 11 6 0 0.523964 -0.141317 2.904057 12 1 0 0.721632 0.409314 3.804122 13 1 0 0.813001 -1.176375 2.907467 14 6 0 -0.444797 0.168153 -2.953251 15 1 0 -0.642464 -0.382478 -3.853316 16 1 0 -0.733833 1.203211 -2.956660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084688 0.000000 3 H 1.085535 1.752635 0.000000 4 C 1.554663 2.170755 2.157382 0.000000 5 H 2.170755 3.059489 2.496538 1.084688 0.000000 6 H 2.157382 2.496538 3.041116 1.085535 1.752635 7 C 1.507948 2.137890 2.140310 2.527008 2.749700 8 H 2.197831 3.073225 2.526131 2.867338 2.660663 9 C 2.527008 2.749700 2.737600 1.507948 2.137890 10 H 2.867338 2.660663 3.175918 2.197831 3.073225 11 C 3.550476 3.925863 3.453313 2.504750 2.634198 12 H 4.429144 4.638428 4.265639 3.486144 3.705031 13 H 3.845750 4.462948 3.650977 2.764100 2.446198 14 C 2.504750 2.634198 3.220246 3.550476 3.925863 15 H 3.486144 3.705031 4.121959 4.429144 4.638428 16 H 2.764100 2.446198 3.537812 3.845750 4.462948 6 7 8 9 10 6 H 0.000000 7 C 2.737600 0.000000 8 H 3.175918 1.076939 0.000000 9 C 2.140310 3.860360 4.258520 0.000000 10 H 2.526131 4.258520 4.866950 1.076939 0.000000 11 C 3.220246 4.836491 5.022220 1.315563 2.071731 12 H 4.121959 5.799683 6.047147 2.092104 2.416122 13 H 3.537812 4.929026 4.879912 2.092234 3.041646 14 C 3.453313 1.315563 2.071731 4.836491 5.022220 15 H 4.265639 2.092104 2.416122 5.799683 6.047147 16 H 3.650977 2.092234 3.041646 4.929026 4.879912 11 12 13 14 15 11 C 0.000000 12 H 1.073492 0.000000 13 H 1.074662 1.823938 0.000000 14 C 5.944941 6.861546 6.143112 0.000000 15 H 6.861546 7.818188 6.961094 1.073492 0.000000 16 H 6.143112 6.961094 6.514837 1.074662 1.823938 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 -0.547332 -0.190257 0.518145 2 1 0 -0.652608 -1.269340 0.550451 3 1 0 -0.217398 0.139036 1.498501 4 6 0 0.547332 0.190257 -0.518145 5 1 0 0.652608 1.269340 -0.550451 6 1 0 0.217398 -0.139036 -1.498501 7 6 0 -1.869587 0.447433 0.173325 8 1 0 -1.886399 1.523830 0.203078 9 6 0 1.869587 -0.447433 -0.173325 10 1 0 1.886399 -1.523830 -0.203078 11 6 0 2.961102 0.211709 0.150454 12 1 0 3.878757 -0.291795 0.388736 13 1 0 2.987636 1.285679 0.178426 14 6 0 -2.961102 -0.211709 -0.150454 15 1 0 -3.878757 0.291795 -0.388736 16 1 0 -2.987636 -1.285679 -0.178426 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0434403 1.3612742 1.3434150 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0734252754 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-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\Ci_input.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999067 -0.043184 0.000652 0.000700 Ang= -4.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4722208. 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(RHF) = -231.692495375 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0018 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 -0.001327048 -0.000582855 0.001041529 2 1 -0.000016103 0.000034988 -0.000038670 3 1 0.000031444 -0.000215144 -0.000341655 4 6 0.001327036 0.000582853 -0.001041522 5 1 0.000016103 -0.000034988 0.000038670 6 1 -0.000031445 0.000215142 0.000341651 7 6 0.001986550 -0.000141662 -0.000529350 8 1 -0.000519528 -0.000192697 0.000219745 9 6 -0.001986524 0.000141669 0.000529341 10 1 0.000519516 0.000192695 -0.000219741 11 6 -0.000054477 -0.000647473 0.000938372 12 1 0.000299364 0.000198815 -0.000283392 13 1 0.000344130 0.000066994 -0.000226231 14 6 0.000054495 0.000647478 -0.000938378 15 1 -0.000299374 -0.000198818 0.000283397 16 1 -0.000344139 -0.000066996 0.000226234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986550 RMS 0.000633796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000902980 RMS 0.000318848 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= -6.20D-05 DEPred=-1.38D-04 R= 4.49D-01 Trust test= 4.49D-01 RLast= 2.15D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01781 Eigenvalues --- 0.02628 0.02681 0.02682 0.03649 0.04107 Eigenvalues --- 0.04374 0.05378 0.05436 0.08929 0.09079 Eigenvalues --- 0.12603 0.12961 0.15097 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.20644 0.21952 Eigenvalues --- 0.22000 0.22768 0.27098 0.28519 0.28986 Eigenvalues --- 0.37096 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37281 0.37344 Eigenvalues --- 0.53930 0.62823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.99865426D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64484 0.34092 0.01424 Iteration 1 RMS(Cart)= 0.01230825 RMS(Int)= 0.00007582 Iteration 2 RMS(Cart)= 0.00010731 RMS(Int)= 0.00001764 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R2 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 R3 2.93789 -0.00045 0.00037 -0.00212 -0.00176 2.93613 R4 2.84961 0.00043 -0.00064 0.00258 0.00194 2.85155 R5 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R6 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 R7 2.84961 0.00043 -0.00064 0.00258 0.00194 2.85155 R8 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510 R9 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736 R10 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510 R11 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736 R12 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840 R13 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087 R14 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840 R15 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087 A1 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039 A2 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 A3 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 A4 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A5 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A6 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324 A7 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 A8 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A9 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324 A10 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039 A11 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 A12 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A13 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 A14 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855 A15 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850 A16 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 A17 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855 A18 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850 A19 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715 A20 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630 A21 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973 A22 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715 A23 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630 A24 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.09733 -0.00004 0.00140 -0.00191 -0.00051 1.09682 D3 -1.01739 0.00013 0.00238 -0.00204 0.00035 -1.01704 D4 -1.09733 0.00004 -0.00140 0.00191 0.00051 -1.09682 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.02687 0.00016 0.00098 -0.00012 0.00086 1.02772 D7 1.01739 -0.00013 -0.00238 0.00204 -0.00035 1.01704 D8 -1.02687 -0.00016 -0.00098 0.00012 -0.00086 -1.02772 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.05084 0.00007 -0.01450 0.00396 -0.01053 3.04031 D11 -0.09187 -0.00039 -0.02997 0.00289 -0.02708 -0.11895 D12 0.98057 0.00036 -0.01466 0.00570 -0.00895 0.97162 D13 -2.16213 -0.00011 -0.03013 0.00463 -0.02551 -2.18764 D14 -1.11479 0.00017 -0.01348 0.00350 -0.00998 -1.12477 D15 2.02568 -0.00029 -0.02895 0.00243 -0.02653 1.99916 D16 1.11479 -0.00017 0.01348 -0.00350 0.00998 1.12477 D17 -2.02568 0.00029 0.02895 -0.00243 0.02653 -1.99916 D18 -3.05084 -0.00007 0.01450 -0.00396 0.01053 -3.04031 D19 0.09187 0.00039 0.02997 -0.00289 0.02708 0.11895 D20 -0.98057 -0.00036 0.01466 -0.00570 0.00895 -0.97162 D21 2.16213 0.00011 0.03013 -0.00463 0.02551 2.18764 D22 -3.14055 0.00060 0.01518 -0.00100 0.01417 -3.12638 D23 0.01564 -0.00011 0.00815 -0.00686 0.00128 0.01692 D24 -0.00012 0.00012 -0.00092 -0.00211 -0.00302 -0.00314 D25 -3.12711 -0.00059 -0.00795 -0.00797 -0.01592 3.14016 D26 3.14055 -0.00060 -0.01518 0.00100 -0.01417 3.12638 D27 -0.01564 0.00011 -0.00815 0.00686 -0.00128 -0.01692 D28 0.00012 -0.00012 0.00092 0.00211 0.00302 0.00314 D29 3.12711 0.00059 0.00795 0.00797 0.01591 -3.14016 Item Value Threshold Converged? Maximum Force 0.000903 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.029176 0.001800 NO RMS Displacement 0.012328 0.001200 NO Predicted change in Energy=-3.981350D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447159 0.317201 -0.612067 2 1 0 0.216367 1.373266 -0.701177 3 1 0 1.503140 0.228140 -0.376856 4 6 0 -0.367992 -0.290365 0.562873 5 1 0 -0.137200 -1.346429 0.651983 6 1 0 -1.423973 -0.201303 0.327662 7 6 0 0.145902 -0.387803 -1.911766 8 1 0 0.434120 -1.424563 -1.954640 9 6 0 -0.066735 0.414639 1.862572 10 1 0 -0.354952 1.451400 1.905446 11 6 0 0.523754 -0.140729 2.899594 12 1 0 0.727651 0.410141 3.797989 13 1 0 0.827112 -1.171703 2.894099 14 6 0 -0.444587 0.167565 -2.948788 15 1 0 -0.648484 -0.383305 -3.847183 16 1 0 -0.747944 1.198540 -2.943293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084656 0.000000 3 H 1.085519 1.752793 0.000000 4 C 1.553735 2.169554 2.157098 0.000000 5 H 2.169554 3.058233 2.495695 1.084656 0.000000 6 H 2.157098 2.495695 3.041177 1.085519 1.752793 7 C 1.508975 2.138189 2.139493 2.529312 2.751712 8 H 2.199185 3.073505 2.522625 2.875354 2.669643 9 C 2.529312 2.751712 2.741228 1.508975 2.138189 10 H 2.875354 2.669644 3.187127 2.199185 3.073505 11 C 3.542221 3.918191 3.439533 2.505567 2.634830 12 H 4.419944 4.629418 4.250157 3.486706 3.705518 13 H 3.828107 4.447009 3.621563 2.763991 2.446939 14 C 2.505567 2.634830 3.226786 3.542221 3.918191 15 H 3.486706 3.705518 4.128744 4.419944 4.629418 16 H 2.763991 2.446939 3.549036 3.828107 4.447009 6 7 8 9 10 6 H 0.000000 7 C 2.741228 0.000000 8 H 3.187127 1.076931 0.000000 9 C 2.139493 3.864552 4.266689 0.000000 10 H 2.522625 4.266689 4.877916 1.076931 0.000000 11 C 3.226786 4.832495 5.021938 1.316255 2.072518 12 H 4.128744 5.794519 6.045250 2.092106 2.416189 13 H 3.549036 4.916796 4.871207 2.092724 3.042265 14 C 3.439533 1.316255 2.072518 4.832495 5.021938 15 H 4.250157 2.092106 2.416189 5.794519 6.045250 16 H 3.621563 2.092724 3.042265 4.916796 4.871207 11 12 13 14 15 11 C 0.000000 12 H 1.073380 0.000000 13 H 1.074692 1.824594 0.000000 14 C 5.936018 6.852152 6.127821 0.000000 15 H 6.852152 7.808455 6.945778 1.073380 0.000000 16 H 6.127821 6.945778 6.494151 1.074692 1.824594 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 -0.543866 -0.167124 0.528963 2 1 0 -0.648779 -1.243755 0.608570 3 1 0 -0.208785 0.204642 1.492220 4 6 0 0.543866 0.167124 -0.528963 5 1 0 0.648779 1.243755 -0.608570 6 1 0 0.208785 -0.204642 -1.492220 7 6 0 -1.870456 0.454838 0.167952 8 1 0 -1.891288 1.531544 0.160998 9 6 0 1.870456 -0.454838 -0.167952 10 1 0 1.891288 -1.531544 -0.160998 11 6 0 2.956266 0.219733 0.145889 12 1 0 3.873190 -0.272455 0.408849 13 1 0 2.974127 1.294262 0.151505 14 6 0 -2.956266 -0.219733 -0.145889 15 1 0 -3.873190 0.272455 -0.408849 16 1 0 -2.974127 -1.294262 -0.151505 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8889951 1.3636990 1.3465956 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0729204450 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-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\Ci_input.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 0.017394 -0.000143 -0.000352 Ang= 1.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4722208. 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(RHF) = -231.692534140 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0018 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 -0.000413157 -0.000061781 0.000299811 2 1 0.000059477 0.000085234 -0.000071199 3 1 -0.000004059 -0.000023452 -0.000077253 4 6 0.000413157 0.000061780 -0.000299811 5 1 -0.000059477 -0.000085234 0.000071199 6 1 0.000004059 0.000023452 0.000077253 7 6 0.000091461 0.000047760 -0.000084647 8 1 0.000034024 0.000004072 0.000004493 9 6 -0.000091465 -0.000047760 0.000084648 10 1 -0.000034023 -0.000004072 -0.000004494 11 6 0.000098714 0.000011038 -0.000173121 12 1 -0.000008034 0.000027111 -0.000022032 13 1 -0.000109190 -0.000008084 0.000018479 14 6 -0.000098709 -0.000011036 0.000173119 15 1 0.000008032 -0.000027112 0.000022032 16 1 0.000109189 0.000008084 -0.000018479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413157 RMS 0.000122349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291072 RMS 0.000065919 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= -3.88D-05 DEPred=-3.98D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 7.58D-02 DXNew= 2.4000D+00 2.2727D-01 Trust test= 9.74D-01 RLast= 7.58D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00237 0.01260 0.01744 Eigenvalues --- 0.02681 0.02681 0.02807 0.03942 0.04093 Eigenvalues --- 0.04279 0.05373 0.05428 0.08590 0.08955 Eigenvalues --- 0.12619 0.13002 0.14825 0.15963 0.15998 Eigenvalues --- 0.16000 0.16000 0.16034 0.20522 0.21956 Eigenvalues --- 0.22000 0.22698 0.27379 0.28519 0.29318 Eigenvalues --- 0.37096 0.37197 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.37297 0.37349 Eigenvalues --- 0.53930 0.63347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.69037771D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89551 0.06141 0.04878 -0.00570 Iteration 1 RMS(Cart)= 0.00122412 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 R2 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R3 2.93613 -0.00029 0.00025 -0.00132 -0.00107 2.93506 R4 2.85155 -0.00012 -0.00036 0.00007 -0.00028 2.85126 R5 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 R6 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R7 2.85155 -0.00012 -0.00036 0.00007 -0.00028 2.85126 R8 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512 R9 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 R10 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512 R11 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 R12 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 R13 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 R14 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 R15 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 A1 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025 A2 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 A3 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 A4 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A5 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A6 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330 A7 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 A8 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A9 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330 A10 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025 A11 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 A12 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A13 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A14 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820 A15 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 A16 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A17 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820 A18 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 A19 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690 A20 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A21 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004 A22 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690 A23 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A24 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.09682 -0.00004 0.00023 -0.00069 -0.00046 1.09636 D3 -1.01704 0.00002 0.00030 0.00047 0.00077 -1.01627 D4 -1.09682 0.00004 -0.00023 0.00069 0.00046 -1.09636 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 1.02772 0.00006 0.00007 0.00116 0.00123 1.02896 D7 1.01704 -0.00002 -0.00030 -0.00047 -0.00077 1.01627 D8 -1.02772 -0.00006 -0.00007 -0.00116 -0.00123 -1.02896 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.04031 -0.00004 0.00099 0.00006 0.00106 3.04137 D11 -0.11895 -0.00006 0.00068 -0.00062 0.00005 -0.11890 D12 0.97162 0.00003 0.00081 0.00107 0.00188 0.97350 D13 -2.18764 0.00002 0.00050 0.00038 0.00088 -2.18676 D14 -1.12477 0.00005 0.00109 0.00136 0.00245 -1.12232 D15 1.99916 0.00003 0.00077 0.00068 0.00145 2.00060 D16 1.12477 -0.00005 -0.00109 -0.00136 -0.00245 1.12232 D17 -1.99916 -0.00003 -0.00077 -0.00068 -0.00145 -2.00060 D18 -3.04031 0.00004 -0.00099 -0.00006 -0.00106 -3.04137 D19 0.11895 0.00006 -0.00068 0.00062 -0.00005 0.11890 D20 -0.97162 -0.00003 -0.00081 -0.00107 -0.00188 -0.97350 D21 2.18764 -0.00002 -0.00050 -0.00038 -0.00088 2.18676 D22 -3.12638 0.00001 0.00050 0.00019 0.00069 -3.12569 D23 0.01692 0.00010 0.00086 0.00238 0.00323 0.02015 D24 -0.00314 0.00000 0.00017 -0.00052 -0.00036 -0.00349 D25 3.14016 0.00009 0.00053 0.00166 0.00219 -3.14084 D26 3.12638 -0.00001 -0.00050 -0.00019 -0.00069 3.12569 D27 -0.01692 -0.00010 -0.00086 -0.00238 -0.00323 -0.02015 D28 0.00314 0.00000 -0.00017 0.00052 0.00036 0.00349 D29 -3.14016 -0.00009 -0.00053 -0.00166 -0.00219 3.14084 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.004180 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-1.332774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446256 0.317758 -0.612030 2 1 0 0.215010 1.373788 -0.701434 3 1 0 1.502515 0.229312 -0.377932 4 6 0 -0.367089 -0.290922 0.562836 5 1 0 -0.135843 -1.346952 0.652241 6 1 0 -1.423348 -0.202476 0.328739 7 6 0 0.145654 -0.387600 -1.911514 8 1 0 0.433386 -1.424528 -1.953793 9 6 0 -0.066487 0.414436 1.862320 10 1 0 -0.354219 1.451364 1.904600 11 6 0 0.523934 -0.140818 2.899342 12 1 0 0.727974 0.410424 3.797457 13 1 0 0.824899 -1.172466 2.894849 14 6 0 -0.444767 0.167655 -2.948535 15 1 0 -0.648807 -0.383588 -3.846651 16 1 0 -0.745732 1.199302 -2.944043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084743 0.000000 3 H 1.085498 1.752754 0.000000 4 C 1.553167 2.169902 2.156642 0.000000 5 H 2.169902 3.059078 2.496013 1.084743 0.000000 6 H 2.156642 2.496013 3.040805 1.085498 1.752754 7 C 1.508824 2.138128 2.138580 2.528766 2.751806 8 H 2.199103 3.073543 2.522214 2.873890 2.668605 9 C 2.528766 2.751806 2.741308 1.508824 2.138128 10 H 2.873890 2.668605 3.186036 2.199103 3.073543 11 C 3.542041 3.918553 3.440224 2.505137 2.634298 12 H 4.419448 4.629387 4.250481 3.486233 3.704988 13 H 3.829143 4.448441 3.624258 2.763375 2.445969 14 C 2.505137 2.634298 3.225478 3.542041 3.918553 15 H 3.486233 3.704988 4.127450 4.419448 4.629387 16 H 2.763375 2.445969 3.546889 3.829143 4.448441 6 7 8 9 10 6 H 0.000000 7 C 2.741308 0.000000 8 H 3.186036 1.076939 0.000000 9 C 2.138580 3.863947 4.265488 0.000000 10 H 2.522214 4.265488 4.876297 1.076939 0.000000 11 C 3.225478 4.832011 5.020859 1.316176 2.072610 12 H 4.127450 5.793814 6.044064 2.091875 2.416114 13 H 3.546889 4.917165 4.870950 2.092593 3.042269 14 C 3.440224 1.316176 2.072610 4.832011 5.020859 15 H 4.250481 2.091875 2.416114 5.793814 6.044064 16 H 3.624258 2.092593 3.042269 4.917165 4.870950 11 12 13 14 15 11 C 0.000000 12 H 1.073365 0.000000 13 H 1.074661 1.824729 0.000000 14 C 5.935588 6.851472 6.128060 0.000000 15 H 6.851472 7.807583 6.945643 1.073365 0.000000 16 H 6.128060 6.945643 6.494985 1.074661 1.824729 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 -0.543920 -0.169428 0.527757 2 1 0 -0.649299 -1.246365 0.603717 3 1 0 -0.209849 0.198909 1.492656 4 6 0 0.543920 0.169428 -0.527757 5 1 0 0.649299 1.246365 -0.603717 6 1 0 0.209849 -0.198909 -1.492656 7 6 0 -1.870168 0.454291 0.169159 8 1 0 -1.890325 1.531032 0.164872 9 6 0 1.870168 -0.454291 -0.169159 10 1 0 1.890325 -1.531032 -0.164872 11 6 0 2.956062 0.219074 0.146646 12 1 0 3.872670 -0.274326 0.408369 13 1 0 2.974818 1.293553 0.152920 14 6 0 -2.956062 -0.219074 -0.146646 15 1 0 -3.872670 0.274326 -0.408369 16 1 0 -2.974818 -1.293553 -0.152920 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983013 1.3639932 1.3467955 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951840982 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-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\Ci_input.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001605 0.000018 0.000032 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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(RHF) = -231.692535162 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0018 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 -0.000024974 -0.000095799 0.000098359 2 1 0.000006358 0.000001323 0.000002009 3 1 0.000038763 0.000031543 0.000019011 4 6 0.000024974 0.000095799 -0.000098358 5 1 -0.000006358 -0.000001323 -0.000002009 6 1 -0.000038763 -0.000031543 -0.000019011 7 6 -0.000103786 0.000019952 -0.000027891 8 1 0.000002761 0.000007338 0.000005746 9 6 0.000103787 -0.000019952 0.000027891 10 1 -0.000002761 -0.000007338 -0.000005746 11 6 -0.000090703 0.000007607 0.000010599 12 1 0.000013964 -0.000002203 0.000010143 13 1 0.000032135 0.000017688 -0.000013318 14 6 0.000090700 -0.000007608 -0.000010598 15 1 -0.000013963 0.000002203 -0.000010144 16 1 -0.000032134 -0.000017687 0.000013317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103787 RMS 0.000043130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109941 RMS 0.000021751 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= -1.02D-06 DEPred=-1.33D-06 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 8.38D-03 DXNew= 2.4000D+00 2.5134D-02 Trust test= 7.67D-01 RLast= 8.38D-03 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01872 Eigenvalues --- 0.02681 0.02681 0.02971 0.04091 0.04135 Eigenvalues --- 0.04669 0.05371 0.05529 0.08344 0.08959 Eigenvalues --- 0.12620 0.12990 0.14811 0.15921 0.15998 Eigenvalues --- 0.16000 0.16000 0.16074 0.20746 0.21956 Eigenvalues --- 0.22000 0.22564 0.26863 0.28513 0.28519 Eigenvalues --- 0.37027 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37301 0.37695 Eigenvalues --- 0.53930 0.62917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.99955653D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85043 0.16600 -0.00620 -0.00863 -0.00159 Iteration 1 RMS(Cart)= 0.00023455 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R2 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R3 2.93506 -0.00011 0.00012 -0.00055 -0.00043 2.93464 R4 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132 R5 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R6 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R7 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132 R8 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R9 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R10 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R11 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R12 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R13 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 R14 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R15 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 A1 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006 A2 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A3 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A4 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A5 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A6 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331 A7 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A8 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A9 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331 A10 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006 A11 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A12 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A13 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 A14 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A15 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 A16 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 A17 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A18 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 A19 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A20 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A21 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003 A22 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A23 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A24 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.09636 0.00001 0.00002 0.00012 0.00014 1.09651 D3 -1.01627 -0.00001 -0.00017 0.00005 -0.00012 -1.01639 D4 -1.09636 -0.00001 -0.00002 -0.00012 -0.00014 -1.09651 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.02896 -0.00002 -0.00019 -0.00007 -0.00026 1.02869 D7 1.01627 0.00001 0.00017 -0.00005 0.00012 1.01639 D8 -1.02896 0.00002 0.00019 0.00007 0.00026 -1.02869 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.04137 0.00000 0.00035 -0.00023 0.00012 3.04149 D11 -0.11890 0.00001 0.00065 0.00008 0.00072 -0.11817 D12 0.97350 0.00000 0.00026 0.00008 0.00033 0.97384 D13 -2.18676 0.00001 0.00055 0.00038 0.00093 -2.18583 D14 -1.12232 -0.00001 0.00012 -0.00005 0.00007 -1.12225 D15 2.00060 0.00000 0.00042 0.00025 0.00067 2.00127 D16 1.12232 0.00001 -0.00012 0.00005 -0.00007 1.12225 D17 -2.00060 0.00000 -0.00042 -0.00025 -0.00067 -2.00127 D18 -3.04137 0.00000 -0.00035 0.00023 -0.00012 -3.04149 D19 0.11890 -0.00001 -0.00065 -0.00008 -0.00072 0.11817 D20 -0.97350 0.00000 -0.00026 -0.00008 -0.00033 -0.97384 D21 2.18676 -0.00001 -0.00055 -0.00038 -0.00093 2.18583 D22 -3.12569 0.00000 -0.00028 0.00026 -0.00003 -3.12572 D23 0.02015 -0.00004 -0.00070 -0.00043 -0.00113 0.01902 D24 -0.00349 0.00001 0.00002 0.00057 0.00059 -0.00290 D25 -3.14084 -0.00003 -0.00039 -0.00012 -0.00051 -3.14135 D26 3.12569 0.00000 0.00028 -0.00026 0.00003 3.12572 D27 -0.02015 0.00004 0.00070 0.00043 0.00113 -0.01902 D28 0.00349 -0.00001 -0.00002 -0.00057 -0.00059 0.00290 D29 3.14084 0.00003 0.00039 0.00012 0.00051 3.14135 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000670 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.326935D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0847 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5532 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.5088 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0847 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0855 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3162 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3162 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0747 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7302 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4043 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9779 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3307 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9689 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.3427 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.4043 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.3307 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.3427 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7302 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.9779 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.9689 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5122 -DE/DX = 0.0 ! ! A14 A(1,7,14) 124.8019 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.6774 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5122 -DE/DX = 0.0 ! ! A17 A(4,9,11) 124.8019 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6774 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8623 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8246 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3127 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8623 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8246 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3127 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 62.8169 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -58.2281 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -62.8169 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 58.955 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 58.2281 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -58.955 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 174.2576 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) -6.8122 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 55.7775 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) -125.2923 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -64.3041 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) 114.6261 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 64.3041 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) -114.6261 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -174.2576 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) 6.8122 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -55.7775 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) 125.2923 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) -179.0888 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) 1.1545 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -0.2001 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -179.9568 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) 179.0888 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) -1.1545 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.2001 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 179.9568 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446256 0.317758 -0.612030 2 1 0 0.215010 1.373788 -0.701434 3 1 0 1.502515 0.229312 -0.377932 4 6 0 -0.367089 -0.290922 0.562836 5 1 0 -0.135843 -1.346952 0.652241 6 1 0 -1.423348 -0.202476 0.328739 7 6 0 0.145654 -0.387600 -1.911514 8 1 0 0.433386 -1.424528 -1.953793 9 6 0 -0.066487 0.414436 1.862320 10 1 0 -0.354219 1.451364 1.904600 11 6 0 0.523934 -0.140818 2.899342 12 1 0 0.727974 0.410424 3.797457 13 1 0 0.824899 -1.172466 2.894849 14 6 0 -0.444767 0.167655 -2.948535 15 1 0 -0.648807 -0.383588 -3.846651 16 1 0 -0.745732 1.199302 -2.944043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084743 0.000000 3 H 1.085498 1.752754 0.000000 4 C 1.553167 2.169902 2.156642 0.000000 5 H 2.169902 3.059078 2.496013 1.084743 0.000000 6 H 2.156642 2.496013 3.040805 1.085498 1.752754 7 C 1.508824 2.138128 2.138580 2.528766 2.751806 8 H 2.199103 3.073543 2.522214 2.873890 2.668605 9 C 2.528766 2.751806 2.741308 1.508824 2.138128 10 H 2.873890 2.668605 3.186036 2.199103 3.073543 11 C 3.542041 3.918553 3.440224 2.505137 2.634298 12 H 4.419448 4.629387 4.250481 3.486233 3.704988 13 H 3.829143 4.448441 3.624258 2.763375 2.445969 14 C 2.505137 2.634298 3.225478 3.542041 3.918553 15 H 3.486233 3.704988 4.127450 4.419448 4.629387 16 H 2.763375 2.445969 3.546889 3.829143 4.448441 6 7 8 9 10 6 H 0.000000 7 C 2.741308 0.000000 8 H 3.186036 1.076939 0.000000 9 C 2.138580 3.863947 4.265488 0.000000 10 H 2.522214 4.265488 4.876297 1.076939 0.000000 11 C 3.225478 4.832011 5.020859 1.316176 2.072610 12 H 4.127450 5.793814 6.044064 2.091875 2.416114 13 H 3.546889 4.917165 4.870950 2.092593 3.042269 14 C 3.440224 1.316176 2.072610 4.832011 5.020859 15 H 4.250481 2.091875 2.416114 5.793814 6.044064 16 H 3.624258 2.092593 3.042269 4.917165 4.870950 11 12 13 14 15 11 C 0.000000 12 H 1.073365 0.000000 13 H 1.074661 1.824729 0.000000 14 C 5.935588 6.851472 6.128060 0.000000 15 H 6.851472 7.807583 6.945643 1.073365 0.000000 16 H 6.128060 6.945643 6.494985 1.074661 1.824729 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 -0.543920 -0.169428 0.527757 2 1 0 -0.649299 -1.246365 0.603717 3 1 0 -0.209849 0.198909 1.492656 4 6 0 0.543920 0.169428 -0.527757 5 1 0 0.649299 1.246365 -0.603717 6 1 0 0.209849 -0.198909 -1.492656 7 6 0 -1.870168 0.454291 0.169159 8 1 0 -1.890325 1.531032 0.164872 9 6 0 1.870168 -0.454291 -0.169159 10 1 0 1.890325 -1.531032 -0.164872 11 6 0 2.956062 0.219074 0.146646 12 1 0 3.872670 -0.274326 0.408369 13 1 0 2.974818 1.293553 0.152920 14 6 0 -2.956062 -0.219074 -0.146646 15 1 0 -3.872670 0.274326 -0.408369 16 1 0 -2.974818 -1.293553 -0.152920 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983013 1.3639932 1.3467955 ********************************************************************** 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 -- -11.17276 -11.17255 -11.16818 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09908 -1.05402 -0.97639 -0.86633 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65916 -0.63805 -0.61327 Alpha occ. eigenvalues -- -0.56626 -0.56533 -0.52791 -0.49671 -0.48261 Alpha occ. eigenvalues -- -0.46369 -0.37255 -0.35293 Alpha virt. eigenvalues -- 0.18366 0.19664 0.28202 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34217 0.37390 0.37415 Alpha virt. eigenvalues -- 0.37828 0.39229 0.43776 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60379 0.60431 0.85535 0.90365 0.92869 Alpha virt. eigenvalues -- 0.94058 0.98696 0.99993 1.01556 1.01849 Alpha virt. eigenvalues -- 1.09462 1.10502 1.11891 1.12369 1.12447 Alpha virt. eigenvalues -- 1.19319 1.21508 1.27305 1.30313 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36852 1.39495 1.39599 1.42236 Alpha virt. eigenvalues -- 1.43024 1.46181 1.62118 1.66281 1.72141 Alpha virt. eigenvalues -- 1.76263 1.81110 1.98568 2.16370 2.22782 Alpha virt. eigenvalues -- 2.52939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462846 0.391660 0.382627 0.234723 -0.043475 -0.049128 2 H 0.391660 0.499209 -0.022558 -0.043475 0.002810 -0.001042 3 H 0.382627 -0.022558 0.501005 -0.049128 -0.001042 0.003368 4 C 0.234723 -0.043475 -0.049128 5.462846 0.391660 0.382627 5 H -0.043475 0.002810 -0.001042 0.391660 0.499209 -0.022558 6 H -0.049128 -0.001042 0.003368 0.382627 -0.022558 0.501005 7 C 0.273799 -0.049618 -0.045537 -0.082152 -0.000101 0.000962 8 H -0.040138 0.002210 -0.000554 -0.000138 0.001402 0.000209 9 C -0.082152 -0.000101 0.000962 0.273799 -0.049618 -0.045537 10 H -0.000138 0.001402 0.000209 -0.040138 0.002210 -0.000554 11 C 0.000756 0.000182 0.000921 -0.080130 0.001782 0.000956 12 H -0.000070 0.000000 -0.000010 0.002628 0.000055 -0.000059 13 H 0.000056 0.000003 0.000062 -0.001949 0.002262 0.000058 14 C -0.080130 0.001782 0.000956 0.000756 0.000182 0.000921 15 H 0.002628 0.000055 -0.000059 -0.000070 0.000000 -0.000010 16 H -0.001949 0.002262 0.000058 0.000056 0.000003 0.000062 7 8 9 10 11 12 1 C 0.273799 -0.040138 -0.082152 -0.000138 0.000756 -0.000070 2 H -0.049618 0.002210 -0.000101 0.001402 0.000182 0.000000 3 H -0.045537 -0.000554 0.000962 0.000209 0.000921 -0.000010 4 C -0.082152 -0.000138 0.273799 -0.040138 -0.080130 0.002628 5 H -0.000101 0.001402 -0.049618 0.002210 0.001782 0.000055 6 H 0.000962 0.000209 -0.045537 -0.000554 0.000956 -0.000059 7 C 5.268918 0.398249 0.004458 -0.000032 -0.000055 0.000001 8 H 0.398249 0.459279 -0.000032 0.000000 0.000002 0.000000 9 C 0.004458 -0.000032 5.268918 0.398249 0.544539 -0.051146 10 H -0.000032 0.000000 0.398249 0.459279 -0.040978 -0.002115 11 C -0.000055 0.000002 0.544539 -0.040978 5.195600 0.396011 12 H 0.000001 0.000000 -0.051146 -0.002115 0.396011 0.466157 13 H -0.000001 0.000000 -0.054800 0.002309 0.399803 -0.021665 14 C 0.544539 -0.040978 -0.000055 0.000002 0.000000 0.000000 15 H -0.051146 -0.002115 0.000001 0.000000 0.000000 0.000000 16 H -0.054800 0.002309 -0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000056 -0.080130 0.002628 -0.001949 2 H 0.000003 0.001782 0.000055 0.002262 3 H 0.000062 0.000956 -0.000059 0.000058 4 C -0.001949 0.000756 -0.000070 0.000056 5 H 0.002262 0.000182 0.000000 0.000003 6 H 0.000058 0.000921 -0.000010 0.000062 7 C -0.000001 0.544539 -0.051146 -0.054800 8 H 0.000000 -0.040978 -0.002115 0.002309 9 C -0.054800 -0.000055 0.000001 -0.000001 10 H 0.002309 0.000002 0.000000 0.000000 11 C 0.399803 0.000000 0.000000 0.000000 12 H -0.021665 0.000000 0.000000 0.000000 13 H 0.469523 0.000000 0.000000 0.000000 14 C 0.000000 5.195600 0.396011 0.399803 15 H 0.000000 0.396011 0.466157 -0.021665 16 H 0.000000 0.399803 -0.021665 0.469523 Mulliken charges: 1 1 C -0.451916 2 H 0.215218 3 H 0.228722 4 C -0.451916 5 H 0.215218 6 H 0.228722 7 C -0.207483 8 H 0.220296 9 C -0.207483 10 H 0.220296 11 C -0.419389 12 H 0.210213 13 H 0.204340 14 C -0.419389 15 H 0.210213 16 H 0.204340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007976 4 C -0.007976 7 C 0.012812 9 C 0.012812 11 C -0.004837 14 C -0.004837 Electronic spatial extent (au): = 910.1983 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= -38.9007 YY= -36.1926 ZZ= -42.0936 XY= 0.0385 XZ= 1.6263 YZ= 0.2346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1616 YY= 2.8697 ZZ= -3.0313 XY= 0.0385 XZ= 1.6263 YZ= 0.2346 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= -1018.0614 YYYY= -93.2270 ZZZZ= -87.8645 XXXY= -3.8764 XXXZ= 36.2285 YYYX= 1.7138 YYYZ= 0.1118 ZZZX= 1.0237 ZZZY= 1.3293 XXYY= -183.1788 XXZZ= -217.8676 YYZZ= -33.4110 XXYZ= -1.2676 YYXZ= 0.6122 ZZXY= 0.2016 N-N= 2.130951840982D+02 E-N=-9.643653167610D+02 KE= 2.312827044255D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RHF|3-21G|C6H10|KFL13|07-Dec-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,0.446256153,0.3177578504,-0.612029524|H,0.2150100935 ,1.3737880522,-0.7014344676|H,1.5025150308,0.2293124472,-0.3779322662| C,-0.367088891,-0.2909215014,0.5628357608|H,-0.135842826,-1.3469517014 ,0.6522407111|H,-1.4233477691,-0.2024761011,0.328738503|C,0.1456544697 ,-0.3876000715,-1.911513831|H,0.433386026,-1.4245280035,-1.9537933941| C,-0.0664872117,0.4144364266,1.8623200655|H,-0.3542187693,1.4513643584 ,1.9045996238|C,0.5239341555,-0.1408184534,2.8993415758|H,0.7279744903 ,0.4104240434,3.7974567827|H,0.8248993602,-1.1724656222,2.8948494006|C ,-0.4447668921,0.1676548156,-2.9485353406|H,-0.6488072441,-0.383587681 3,-3.8466505435|H,-0.7457321056,1.1993019818,-2.9440431563||Version=EM 64W-G09RevD.01|State=1-A|HF=-231.6925352|RMSD=6.099e-009|RMSF=4.313e-0 05|Dipole=0.,0.,0.|Quadrupole=-1.5900262,1.716694,-0.1266678,-1.262003 ,1.3428283,0.4177322|PG=C01 [X(C6H10)]||@ LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 13:05:33 2015.