Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6504. 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 26-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tu torial\ci-anti-optimisation.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 -2.93062 1.22091 0.58079 H -2.99275 2.20728 0.99081 H -3.67955 0.60104 1.02775 C -1.53734 0.63181 0.86947 H -1.47522 -0.35456 0.45945 H -0.78842 1.25168 0.42251 C -1.31137 0.5702 2.39155 H -1.59709 -0.30305 2.93992 C -0.75063 1.62198 3.03646 H -0.59362 1.57917 4.09401 H -0.46491 2.49522 2.48809 C -3.1566 1.28252 -0.94129 H -2.87087 2.15577 -1.48966 C -3.71734 0.23074 -1.5862 H -3.87434 0.27355 -2.64375 H -4.00306 -0.6425 -1.03783 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(1,12) 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(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 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(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 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(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 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(2,1,4,7) 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(3,1,4,7) -60.0 estimate D2E/DX2 ! ! D7 D(12,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(12,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 30.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -150.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 150.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -30.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -90.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 90.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 90.0 estimate D2E/DX2 ! ! D17 D(1,4,7,9) -90.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -30.0 estimate D2E/DX2 ! ! D19 D(5,4,7,9) 150.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -150.0 estimate D2E/DX2 ! ! D21 D(6,4,7,9) 30.0 estimate D2E/DX2 ! ! D22 D(4,7,9,10) -180.0 estimate D2E/DX2 ! ! D23 D(4,7,9,11) -0.0002 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 0.0 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 179.9998 estimate D2E/DX2 ! ! D26 D(1,12,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(1,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -180.0 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 -2.930624 1.220908 0.580792 2 1 0 -2.992752 2.207278 0.990809 3 1 0 -3.679546 0.601036 1.027751 4 6 0 -1.537343 0.631812 0.869469 5 1 0 -1.475215 -0.354558 0.459451 6 1 0 -0.788421 1.251684 0.422509 7 6 0 -1.311369 0.570197 2.391553 8 1 0 -1.597093 -0.303047 2.939920 9 6 0 -0.750631 1.621976 3.036456 10 1 0 -0.593623 1.579166 4.094008 11 1 0 -0.464905 2.495219 2.488088 12 6 0 -3.156598 1.282523 -0.941292 13 1 0 -2.870874 2.155767 -1.489660 14 6 0 -3.717336 0.230744 -1.586195 15 1 0 -3.874344 0.273554 -2.643747 16 1 0 -4.003060 -0.642500 -1.037828 --------------------------------------------------------------------- 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 2.514809 2.732978 2.732978 1.540000 2.148263 8 H 3.109057 3.471114 2.968226 2.272510 2.483995 9 C 3.308098 3.091012 3.695370 2.509019 3.327561 10 H 4.234691 3.972428 4.458877 3.490808 4.210284 11 H 3.367702 2.952078 4.006798 2.691159 3.641061 12 C 1.540000 2.148263 2.148263 2.514809 2.732978 13 H 2.272510 2.483995 3.067328 3.109057 3.471114 14 C 2.509019 3.327561 2.640315 3.308098 3.091012 15 H 3.490808 4.210284 3.691218 4.234691 3.972429 16 H 2.691159 3.641061 2.432624 3.367701 2.952077 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 3.067328 1.070000 0.000000 9 C 2.640315 1.355200 2.105120 0.000000 10 H 3.691218 2.105120 2.425200 1.070000 0.000000 11 H 2.432624 2.105120 3.052261 1.070000 1.853294 12 C 2.732978 3.875582 4.473243 4.661157 5.657834 13 H 2.968226 4.473243 5.223932 5.026538 6.057696 14 C 3.695370 4.661157 5.026538 5.666196 6.621218 15 H 4.458878 5.657834 6.057696 6.621219 7.606911 16 H 4.006797 4.525095 4.661157 5.683831 6.549488 11 12 13 14 15 11 H 0.000000 12 C 4.525096 0.000000 13 H 4.661158 1.070000 0.000000 14 C 5.683832 1.355200 2.105120 0.000000 15 H 6.549489 2.105120 2.425200 1.070000 0.000000 16 H 5.898805 2.105120 3.052261 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 0.027299 -1.238989 0.866734 3 1 0 0.548759 0.352707 1.364378 4 6 0 -0.455164 0.316238 -0.534527 5 1 0 -0.027299 1.238989 -0.866734 6 1 0 -0.548759 -0.352707 -1.364378 7 6 0 -1.846592 0.583422 0.068914 8 1 0 -2.053432 1.520367 0.542466 9 6 0 -2.809078 -0.368136 0.000168 10 1 0 -3.775849 -0.182495 0.419441 11 1 0 -2.602239 -1.305080 -0.473387 12 6 0 1.846592 -0.583422 -0.068914 13 1 0 2.053432 -1.520367 -0.542466 14 6 0 2.809078 0.368136 -0.000168 15 1 0 3.775849 0.182495 -0.419441 16 1 0 2.602239 1.305080 0.473386 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9781217 1.4814249 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 213.8816335725 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) = -231.682792780 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 0.385362 0.393246 0.228475 -0.045927 -0.045782 2 H 0.385362 0.490856 -0.021018 -0.045927 0.003177 -0.000956 3 H 0.393246 -0.021018 0.484753 -0.045782 -0.000956 0.002953 4 C 0.228475 -0.045927 -0.045782 5.464798 0.385362 0.393245 5 H -0.045927 0.003177 -0.000956 0.385362 0.490856 -0.021018 6 H -0.045782 -0.000956 0.002953 0.393245 -0.021018 0.484753 7 C -0.089980 -0.000584 0.000097 0.272702 -0.041896 -0.044343 8 H 0.001006 0.000094 0.000419 -0.030732 -0.001198 0.001585 9 C 0.000046 0.002371 0.000362 -0.089784 0.002573 -0.000156 10 H -0.000052 -0.000016 -0.000002 0.002482 -0.000052 0.000046 11 H 0.000287 0.000379 0.000008 -0.001955 0.000056 0.001547 12 C 0.272702 -0.041896 -0.044343 -0.089980 -0.000584 0.000097 13 H -0.030732 -0.001198 0.001585 0.001006 0.000094 0.000419 14 C -0.089784 0.002573 -0.000156 0.000046 0.002371 0.000362 15 H 0.002482 -0.000052 0.000046 -0.000052 -0.000016 -0.000002 16 H -0.001955 0.000056 0.001547 0.000287 0.000379 0.000008 7 8 9 10 11 12 1 C -0.089980 0.001006 0.000046 -0.000052 0.000287 0.272702 2 H -0.000584 0.000094 0.002371 -0.000016 0.000379 -0.041896 3 H 0.000097 0.000419 0.000362 -0.000002 0.000008 -0.044343 4 C 0.272702 -0.030732 -0.089784 0.002482 -0.001955 -0.089980 5 H -0.041896 -0.001198 0.002573 -0.000052 0.000056 -0.000584 6 H -0.044343 0.001585 -0.000156 0.000046 0.001547 0.000097 7 C 5.308908 0.399712 0.525242 -0.050236 -0.054357 0.005603 8 H 0.399712 0.444470 -0.039499 -0.001311 0.001980 -0.000038 9 C 0.525242 -0.039499 5.224010 0.394136 0.400323 -0.000057 10 H -0.050236 -0.001311 0.394136 0.463025 -0.018968 0.000001 11 H -0.054357 0.001980 0.400323 -0.018968 0.464663 -0.000009 12 C 0.005603 -0.000038 -0.000057 0.000001 -0.000009 5.308908 13 H -0.000038 0.000000 0.000002 0.000000 0.000000 0.399712 14 C -0.000057 0.000002 -0.000001 0.000000 0.000000 0.525242 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.050236 16 H -0.000009 0.000000 0.000000 0.000000 0.000000 -0.054357 13 14 15 16 1 C -0.030732 -0.089784 0.002482 -0.001955 2 H -0.001198 0.002573 -0.000052 0.000056 3 H 0.001585 -0.000156 0.000046 0.001547 4 C 0.001006 0.000046 -0.000052 0.000287 5 H 0.000094 0.002371 -0.000016 0.000379 6 H 0.000419 0.000362 -0.000002 0.000008 7 C -0.000038 -0.000057 0.000001 -0.000009 8 H 0.000000 0.000002 0.000000 0.000000 9 C 0.000002 -0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.399712 0.525242 -0.050236 -0.054357 13 H 0.444470 -0.039499 -0.001311 0.001980 14 C -0.039499 5.224010 0.394136 0.400323 15 H -0.001311 0.394136 0.463025 -0.018968 16 H 0.001980 0.400323 -0.018968 0.464663 Mulliken charges: 1 1 C -0.444192 2 H 0.226779 3 H 0.227241 4 C -0.444192 5 H 0.226779 6 H 0.227241 7 C -0.230766 8 H 0.223511 9 C -0.419567 10 H 0.210947 11 H 0.206047 12 C -0.230766 13 H 0.223511 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 -0.002573 12 C -0.007255 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= -948.8603 YYYY= -114.0808 ZZZZ= -90.1148 XXXY= 7.9264 XXXZ= -37.6924 YYYX= -0.9679 YYYZ= 5.5100 ZZZX= -0.2324 ZZZY= 3.7699 XXYY= -180.0852 XXZZ= -196.0055 YYZZ= -33.8660 XXYZ= 13.8336 YYXZ= -1.2655 ZZXY= 0.3483 N-N= 2.138816335725D+02 E-N=-9.658678891461D+02 KE= 2.311264549633D+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 0.006554259 0.002207827 -0.030298271 2 1 -0.000919474 0.007225701 0.006660547 3 1 -0.007431138 -0.003647460 0.004268933 4 6 -0.006554222 -0.002207839 0.030298266 5 1 0.000919475 -0.007225699 -0.006660548 6 1 0.007431133 0.003647458 -0.004268933 7 6 0.027750828 0.047006073 0.004925436 8 1 -0.002869585 -0.003258823 -0.001275319 9 6 -0.023169516 -0.045752777 -0.018923452 10 1 0.001451688 0.005408864 0.002099673 11 1 0.003228666 0.003482259 0.002539136 12 6 -0.027750848 -0.047006074 -0.004925435 13 1 0.002869538 0.003258843 0.001275327 14 6 0.023169628 0.045752744 0.018923434 15 1 -0.001451683 -0.005408867 -0.002099675 16 1 -0.003228748 -0.003482230 -0.002539120 ------------------------------------------------------------------- Cartesian Forces: Max 0.047006074 RMS 0.017353455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043056468 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=-1.36722740D-02 EMin= 2.36824003D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04634147 RMS(Int)= 0.00113159 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 0.00927 0.00000 0.02401 0.02401 2.04602 R2 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 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 0.00927 0.00000 0.02401 0.02401 2.04602 R6 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 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 0.00207 0.00000 0.00537 0.00537 2.02737 R11 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 R12 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R13 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 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 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A3 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A4 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A5 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A6 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A7 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A8 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 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 0.00026 0.00000 0.01134 0.01150 1.92214 A12 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 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 0.00426 0.00000 0.02455 0.02455 2.11894 A17 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A18 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 A19 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A20 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A21 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 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 -0.00199 0.00000 -0.02093 -0.02064 1.02655 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 0.00068 0.00000 0.01457 0.01479 -1.03240 D7 -1.04720 0.00199 0.00000 0.02093 0.02064 -1.02655 D8 1.04720 -0.00068 0.00000 -0.01457 -0.01479 1.03240 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.52360 0.00155 0.00000 0.06303 0.06304 0.58663 D11 -2.61799 0.00068 0.00000 0.02908 0.02938 -2.58861 D12 2.61799 -0.00041 0.00000 0.03844 0.03829 2.65628 D13 -0.52360 -0.00129 0.00000 0.00449 0.00464 -0.51896 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 -0.02858 -1.59938 D18 -0.52360 -0.00155 0.00000 -0.06303 -0.06304 -0.58663 D19 2.61799 -0.00068 0.00000 -0.02908 -0.02938 2.58861 D20 -2.61799 0.00041 0.00000 -0.03844 -0.03829 -2.65628 D21 0.52360 0.00129 0.00000 -0.00449 -0.00464 0.51896 D22 -3.14159 -0.00142 0.00000 -0.04112 -0.04134 3.10026 D23 0.00000 -0.00148 0.00000 -0.04259 -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 0.00843 -3.13316 Item Value Threshold Converged? Maximum Force 0.043056 0.000450 NO RMS Force 0.008787 0.000300 NO Maximum Displacement 0.145763 0.001800 NO RMS Displacement 0.045769 0.001200 NO Predicted change in Energy=-7.325624D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.942813 1.200482 0.560404 2 1 0 -3.024222 2.197670 0.974215 3 1 0 -3.695580 0.577796 1.026614 4 6 0 -1.525154 0.652238 0.889856 5 1 0 -1.443745 -0.344950 0.476045 6 1 0 -0.772386 1.274924 0.423647 7 6 0 -1.278362 0.618011 2.391894 8 1 0 -1.604145 -0.256262 2.923458 9 6 0 -0.728239 1.610345 3.054635 10 1 0 -0.602291 1.569769 4.119284 11 1 0 -0.387772 2.491160 2.544530 12 6 0 -3.189605 1.234708 -0.941634 13 1 0 -2.863822 2.108981 -1.473197 14 6 0 -3.739728 0.242375 -1.604375 15 1 0 -3.865677 0.282951 -2.669023 16 1 0 -4.080195 -0.638440 -1.094269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082705 0.000000 3 H 1.082473 1.754269 0.000000 4 C 1.555272 2.154688 2.176005 0.000000 5 H 2.154688 3.034962 2.495064 1.082705 0.000000 6 H 2.176005 2.495064 3.065064 1.082473 1.754269 7 C 2.542445 2.748302 2.776428 1.522562 2.150610 8 H 3.081908 3.440631 2.944108 2.228709 2.454266 9 C 3.360582 3.153511 3.739537 2.497861 3.314250 10 H 4.275517 4.018889 4.485205 3.481773 4.200879 11 H 3.482935 3.082676 4.111767 2.722722 3.665682 12 C 1.522562 2.150610 2.135777 2.542445 2.748302 13 H 2.228709 2.454266 3.047196 3.081908 3.440631 14 C 2.497861 3.314250 2.652651 3.360582 3.153511 15 H 3.481773 4.200879 3.711280 4.275517 4.018889 16 H 2.722722 3.665682 2.474935 3.482936 3.082676 6 7 8 9 10 6 H 0.000000 7 C 2.135777 0.000000 8 H 3.047196 1.073801 0.000000 9 C 2.652651 1.313996 2.066069 0.000000 10 H 3.711280 2.084896 2.401687 1.072841 0.000000 11 H 2.474935 2.079696 3.028445 1.073294 1.837071 12 C 2.776428 3.891732 4.435720 4.708459 5.693799 13 H 2.944108 4.435720 5.148955 5.030966 6.056494 14 C 3.739538 4.708459 5.030966 5.713735 6.660762 15 H 4.485205 5.693799 6.056494 6.660762 7.641119 16 H 4.111767 4.645673 4.734872 5.788441 6.644783 11 12 13 14 15 11 H 0.000000 12 C 4.645673 0.000000 13 H 4.734872 1.073801 0.000000 14 C 5.788441 1.313996 2.066069 0.000000 15 H 6.644783 2.084896 2.401687 1.072841 0.000000 16 H 6.055513 2.079696 3.028445 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 0.059595 -1.228056 0.889424 3 1 0 0.572125 0.379310 1.370201 4 6 0 -0.483477 0.298523 -0.530897 5 1 0 -0.059595 1.228056 -0.889424 6 1 0 -0.572125 -0.379310 -1.370201 7 6 0 -1.867189 0.544994 0.054584 8 1 0 -2.030927 1.483489 0.550029 9 6 0 -2.836398 -0.341197 0.011165 10 1 0 -3.788994 -0.150618 0.466387 11 1 0 -2.699253 -1.283070 -0.484848 12 6 0 1.867189 -0.544994 -0.054584 13 1 0 2.030927 -1.483489 -0.550029 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): 13.6933528 1.4502582 1.4100083 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 214.1884171652 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: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\ci-anti-optimisation.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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574888 trying DSYEV. 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 0.000467233 0.002247120 -0.006845745 2 1 -0.001292932 0.000180984 0.000938882 3 1 0.000596672 -0.000796234 0.002441919 4 6 -0.000467230 -0.002247120 0.006845736 5 1 0.001292932 -0.000180982 -0.000938881 6 1 -0.000596673 0.000796231 -0.002441916 7 6 -0.002412677 0.000483940 -0.006452548 8 1 -0.002100330 -0.001588997 -0.000779432 9 6 0.000426854 -0.000992057 0.000834915 10 1 0.001347255 0.001996195 0.000113197 11 1 0.001237050 0.002137236 0.001968327 12 6 0.002412680 -0.000483942 0.006452553 13 1 0.002100332 0.001588997 0.000779432 14 6 -0.000426889 0.000992072 -0.000834911 15 1 -0.001347237 -0.001996203 -0.000113200 16 1 -0.001237041 -0.002137239 -0.001968328 ------------------------------------------------------------------- Cartesian Forces: Max 0.006845745 RMS 0.002367787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005104003 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=-2.10042400D-03 EMin= 2.34382044D-03 Quartic linear search produced a step of 0.05845. Iteration 1 RMS(Cart)= 0.08375084 RMS(Int)= 0.00261964 Iteration 2 RMS(Cart)= 0.00337791 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 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 R2 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 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 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 R6 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 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 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 R11 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 R12 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416 R13 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580 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 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A3 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A4 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 A5 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 A6 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 A7 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A8 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 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 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A12 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 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 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902 A17 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568 A18 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843 A19 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148 A20 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090 A21 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058 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 1.02655 0.00006 -0.00121 -0.00137 -0.00255 1.02401 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 -1.03240 0.00098 0.00086 0.01425 0.01511 -1.01730 D7 -1.02655 -0.00006 0.00121 0.00137 0.00255 -1.02401 D8 1.03240 -0.00098 -0.00086 -0.01425 -0.01511 1.01730 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.58663 0.00041 0.00368 0.13497 0.13867 0.72530 D11 -2.58861 0.00058 0.00172 0.14782 0.14950 -2.43911 D12 2.65628 0.00104 0.00224 0.13792 0.14021 2.79649 D13 -0.51896 0.00122 0.00027 0.15078 0.15104 -0.36792 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 -0.58663 -0.00041 -0.00368 -0.13497 -0.13867 -0.72530 D19 2.58861 -0.00058 -0.00172 -0.14782 -0.14950 2.43911 D20 -2.65628 -0.00104 -0.00224 -0.13792 -0.14021 -2.79649 D21 0.51896 -0.00122 -0.00027 -0.15078 -0.15104 0.36792 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 -0.00522 -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 0.00522 0.00575 -3.12741 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.001802 0.000300 NO Maximum Displacement 0.252616 0.001800 NO RMS Displacement 0.083794 0.001200 NO Predicted change in Energy=-1.396274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955823 1.154092 0.550080 2 1 0 -3.111788 2.140208 0.974345 3 1 0 -3.667846 0.479631 1.014667 4 6 0 -1.512144 0.698627 0.900180 5 1 0 -1.356179 -0.287488 0.475916 6 1 0 -0.800121 1.373088 0.435593 7 6 0 -1.296767 0.667625 2.396673 8 1 0 -1.702724 -0.186279 2.911215 9 6 0 -0.682795 1.610225 3.078502 10 1 0 -0.571360 1.559699 4.144892 11 1 0 -0.254094 2.470497 2.596213 12 6 0 -3.171200 1.185095 -0.946413 13 1 0 -2.765243 2.038999 -1.460955 14 6 0 -3.785172 0.242495 -1.628241 15 1 0 -3.896607 0.293020 -2.694632 16 1 0 -4.213873 -0.617777 -1.145953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084780 0.000000 3 H 1.085226 1.751668 0.000000 4 C 1.553779 2.154650 2.169820 0.000000 5 H 2.154650 3.037153 2.494500 1.084780 0.000000 6 H 2.169820 2.494500 3.058994 1.085226 1.751668 7 C 2.529629 2.736022 2.750872 1.512230 2.145945 8 H 2.990286 3.339082 2.811056 2.205367 2.461914 9 C 3.430398 3.257049 3.801077 2.502782 3.290625 10 H 4.332766 4.104039 4.533551 3.486356 4.182037 11 H 3.635784 3.302418 4.256588 2.756581 3.649210 12 C 1.512230 2.145945 2.142468 2.529629 2.736022 13 H 2.205367 2.461914 3.061867 2.990286 3.339082 14 C 2.502782 3.290625 2.656119 3.430398 3.257049 15 H 3.486356 4.182037 3.721029 4.332765 4.104039 16 H 2.756581 3.649210 2.484095 3.635784 3.302418 6 7 8 9 10 6 H 0.000000 7 C 2.142468 0.000000 8 H 3.061867 1.076433 0.000000 9 C 2.656119 1.315426 2.072599 0.000000 10 H 3.721029 2.092435 2.418757 1.073387 0.000000 11 H 2.484095 2.092207 3.042403 1.075386 1.824450 12 C 2.750872 3.867492 4.349526 4.751087 5.728952 13 H 2.811056 4.349526 5.019630 5.012694 6.038905 14 C 3.801077 4.751087 5.012694 5.800764 6.737410 15 H 4.533551 5.728951 6.038905 6.737410 7.709789 16 H 4.256588 4.765707 4.790895 5.939573 6.782503 11 12 13 14 15 11 H 0.000000 12 C 4.765707 0.000000 13 H 4.790895 1.076433 0.000000 14 C 5.939573 1.315426 2.072599 0.000000 15 H 6.782503 2.092435 2.418757 1.073387 0.000000 16 H 6.262675 2.092207 3.042403 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 0.107060 -0.960136 1.171645 3 1 0 0.591381 0.722779 1.211289 4 6 0 -0.505149 0.149225 -0.571064 5 1 0 -0.107060 0.960136 -1.171645 6 1 0 -0.591381 -0.722779 -1.211289 7 6 0 -1.861907 0.521911 -0.016852 8 1 0 -1.958806 1.530252 0.347244 9 6 0 -2.883889 -0.302463 0.062566 10 1 0 -3.824294 -0.003185 0.484739 11 1 0 -2.826922 -1.312311 -0.302698 12 6 0 1.861907 -0.521911 0.016852 13 1 0 1.958806 -1.530252 -0.347244 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): 14.4802825 1.4146248 1.3897487 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 213.8222180000 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: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\ci-anti-optimisation.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) = -231.691742972 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 -0.000913042 -0.000382263 -0.000304026 2 1 -0.000489728 -0.000246481 -0.000379774 3 1 0.000575167 -0.000100821 -0.000226230 4 6 0.000913029 0.000382270 0.000304024 5 1 0.000489729 0.000246480 0.000379777 6 1 -0.000575167 0.000100822 0.000226231 7 6 -0.000053734 -0.001052939 -0.001868134 8 1 -0.000994837 0.000556161 0.000186983 9 6 0.001606863 0.000535108 0.000496788 10 1 -0.000215913 0.000004211 0.000032724 11 1 -0.000362675 -0.000161104 0.000128063 12 6 0.000053747 0.001052932 0.001868133 13 1 0.000994832 -0.000556159 -0.000186983 14 6 -0.001606837 -0.000535123 -0.000496793 15 1 0.000215899 -0.000004203 -0.000032722 16 1 0.000362666 0.000161109 -0.000128062 ------------------------------------------------------------------- Cartesian Forces: Max 0.001868134 RMS 0.000682560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001091807 RMS 0.000381392 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=-8.48781348D-04 EMin= 1.67936514D-03 Quartic linear search produced a step of 0.61289. Iteration 1 RMS(Cart)= 0.10832617 RMS(Int)= 0.00796060 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 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 R2 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 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 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 R6 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 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 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880 R11 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190 R12 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553 R13 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763 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 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A3 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177 A4 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 A5 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 A6 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952 A7 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A8 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 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 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177 A12 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 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 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084 A17 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960 A18 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273 A19 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376 A20 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887 A21 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967 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 1.02401 0.00026 -0.00156 0.00741 0.00586 1.02987 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 -1.01730 0.00010 0.00926 -0.00235 0.00689 -1.01040 D7 -1.02401 -0.00026 0.00156 -0.00741 -0.00586 -1.02987 D8 1.01730 -0.00010 -0.00926 0.00235 -0.00689 1.01040 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.72530 0.00062 0.08499 0.13795 0.22294 0.94824 D11 -2.43911 0.00040 0.09163 0.10855 0.20017 -2.23894 D12 2.79649 0.00056 0.08593 0.13651 0.22245 3.01894 D13 -0.36792 0.00033 0.09257 0.10711 0.19968 -0.16824 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 -0.72530 -0.00062 -0.08499 -0.13795 -0.22294 -0.94824 D19 2.43911 -0.00040 -0.09163 -0.10855 -0.20017 2.23894 D20 -2.79649 -0.00056 -0.08593 -0.13651 -0.22245 -3.01894 D21 0.36792 -0.00033 -0.09257 -0.10711 -0.19968 0.16824 D22 3.11600 -0.00028 0.00965 -0.02860 -0.01894 3.09706 D23 -0.03785 0.00010 0.00304 -0.00380 -0.00075 -0.03860 D24 -0.00192 -0.00005 0.00309 0.00175 0.00482 0.00291 D25 3.12741 0.00033 -0.00352 0.02655 0.02302 -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 0.03860 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 0.310685 0.001800 NO RMS Displacement 0.114124 0.001200 NO Predicted change in Energy=-8.595203D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.972006 1.085646 0.538938 2 1 0 -3.232034 2.044279 0.975291 3 1 0 -3.623345 0.337500 0.979187 4 6 0 -1.495961 0.767073 0.911322 5 1 0 -1.235933 -0.191560 0.474969 6 1 0 -0.844622 1.515219 0.471073 7 6 0 -1.310243 0.723390 2.405965 8 1 0 -1.830666 -0.071920 2.912826 9 6 0 -0.616441 1.598059 3.103461 10 1 0 -0.546024 1.547220 4.173536 11 1 0 -0.089686 2.410720 2.636300 12 6 0 -3.157724 1.129330 -0.955705 13 1 0 -2.637301 1.924640 -1.462566 14 6 0 -3.851526 0.254661 -1.653201 15 1 0 -3.921944 0.305500 -2.723276 16 1 0 -4.378281 -0.558000 -1.186040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084895 0.000000 3 H 1.085258 1.751067 0.000000 4 C 1.555270 2.156223 2.171382 0.000000 5 H 2.156223 3.038704 2.496774 1.084895 0.000000 6 H 2.171382 2.496774 3.060474 1.085258 1.751067 7 C 2.525564 2.735847 2.745004 1.506771 2.138083 8 H 2.877145 3.193145 2.668386 2.195895 2.512204 9 C 3.519663 3.401404 3.891403 2.503910 3.239672 10 H 4.394171 4.206007 4.597520 3.486122 4.144722 11 H 3.802961 3.573175 4.419390 2.766719 3.571707 12 C 1.506771 2.138083 2.141870 2.525564 2.735847 13 H 2.195895 2.512204 3.074647 2.877145 3.193145 14 C 2.503910 3.239672 2.643558 3.519663 3.401404 15 H 3.486122 4.144722 3.714622 4.394171 4.206007 16 H 2.766719 3.571707 2.461718 3.802961 3.573175 6 7 8 9 10 6 H 0.000000 7 C 2.141870 0.000000 8 H 3.074647 1.077156 0.000000 9 C 2.643558 1.316399 2.073526 0.000000 10 H 3.714622 2.094525 2.421014 1.073593 0.000000 11 H 2.461718 2.095208 3.044828 1.075234 1.821255 12 C 2.745004 3.857305 4.262583 4.811928 5.771024 13 H 2.668386 4.262583 4.876573 5.003912 6.023415 14 C 3.891403 4.811928 5.003912 5.907311 6.822603 15 H 4.597520 5.771025 6.023416 6.822604 7.778478 16 H 4.419390 4.894621 4.850497 6.099167 6.916878 11 12 13 14 15 11 H 0.000000 12 C 4.894621 0.000000 13 H 4.850496 1.077156 0.000000 14 C 6.099167 1.316399 2.073526 0.000000 15 H 6.916878 2.094525 2.421014 1.073593 0.000000 16 H 6.466500 2.095208 3.044828 1.075234 1.821255 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 0.185524 -0.302961 1.477236 3 1 0 0.632931 1.202694 0.703244 4 6 0 -0.535835 -0.133049 -0.547627 5 1 0 -0.185524 0.302961 -1.477236 6 1 0 -0.632931 -1.202694 -0.703244 7 6 0 -1.864752 0.464353 -0.163636 8 1 0 -1.887799 1.539646 -0.104633 9 6 0 -2.941379 -0.229349 0.140595 10 1 0 -3.855836 0.242144 0.447299 11 1 0 -2.956959 -1.303785 0.102195 12 6 0 1.864752 -0.464353 0.163635 13 1 0 1.887799 -1.539646 0.104633 14 6 0 2.941379 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): 15.5878097 1.3742053 1.3586211 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 213.3158404610 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: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\ci-anti-optimisation.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) = -231.692433374 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 0.000088399 0.000394937 0.001757526 2 1 -0.000122955 0.000395190 0.000150450 3 1 0.000189944 -0.000025325 -0.000750685 4 6 -0.000088380 -0.000394952 -0.001757521 5 1 0.000122954 -0.000395189 -0.000150456 6 1 -0.000189944 0.000025325 0.000750683 7 6 -0.001148192 0.001601879 0.001295182 8 1 0.000583202 -0.000074231 0.000099971 9 6 0.000316867 0.000726787 0.000314973 10 1 0.000169844 -0.000982559 -0.000155402 11 1 -0.000353915 -0.000516521 -0.000498864 12 6 0.001148162 -0.001601858 -0.001295180 13 1 -0.000583189 0.000074221 -0.000099972 14 6 -0.000316903 -0.000726760 -0.000314968 15 1 -0.000169825 0.000982546 0.000155400 16 1 0.000353931 0.000516510 0.000498862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001757526 RMS 0.000717385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000972192 RMS 0.000424393 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=-4.55365649D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97534 0.02466 Iteration 1 RMS(Cart)= 0.03529030 RMS(Int)= 0.00047688 Iteration 2 RMS(Cart)= 0.00078246 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 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R2 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 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 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R6 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 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 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861 R11 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082 R12 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512 R13 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 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 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A3 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A4 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 A5 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 A6 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065 A7 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A8 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 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 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A12 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 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 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807 A17 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657 A18 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845 A19 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534 A20 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964 A21 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820 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 1.02987 -0.00018 -0.00014 -0.00285 -0.00300 1.02687 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 -1.01040 -0.00041 -0.00017 -0.00682 -0.00699 -1.01739 D7 -1.02987 0.00018 0.00014 0.00285 0.00300 -1.02687 D8 1.01040 0.00041 0.00017 0.00682 0.00699 1.01739 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.94824 -0.00020 -0.00550 0.03785 0.03233 0.98058 D11 -2.23894 0.00044 -0.00494 0.08173 0.07681 -2.16213 D12 3.01894 -0.00029 -0.00549 0.03740 0.03190 3.05084 D13 -0.16824 0.00035 -0.00492 0.08129 0.07638 -0.09187 D14 -1.14368 -0.00032 -0.00558 0.03447 0.02888 -1.11479 D15 1.95232 0.00032 -0.00502 0.07836 0.07336 2.02568 D16 1.14368 0.00032 0.00558 -0.03447 -0.02888 1.11479 D17 -1.95232 -0.00032 0.00502 -0.07836 -0.07336 -2.02568 D18 -0.94824 0.00020 0.00550 -0.03785 -0.03233 -0.98057 D19 2.23894 -0.00044 0.00494 -0.08173 -0.07681 2.16213 D20 -3.01894 0.00029 0.00549 -0.03740 -0.03190 -3.05084 D21 0.16824 -0.00035 0.00492 -0.08129 -0.07638 0.09187 D22 3.09706 0.00096 0.00047 0.04304 0.04349 3.14055 D23 -0.03860 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 0.03860 -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 0.075024 0.001800 NO RMS Displacement 0.035114 0.001200 NO Predicted change in Energy=-1.380395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973027 1.065698 0.528548 2 1 0 -3.266949 2.016952 0.961112 3 1 0 -3.609666 0.298162 0.955309 4 6 0 -1.494940 0.787022 0.921713 5 1 0 -1.201018 -0.164232 0.489148 6 1 0 -0.858301 1.554558 0.494951 7 6 0 -1.326902 0.750935 2.419834 8 1 0 -1.854442 -0.039739 2.926130 9 6 0 -0.601191 1.598951 3.116195 10 1 0 -0.515392 1.529455 4.183994 11 1 0 -0.049985 2.392788 2.646202 12 6 0 -3.141065 1.101785 -0.969574 13 1 0 -2.613525 1.892459 -1.475869 14 6 0 -3.866776 0.253769 -1.665935 15 1 0 -3.952574 0.323264 -2.733733 16 1 0 -4.417982 -0.540068 -1.195942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085535 0.000000 3 H 1.084688 1.752635 0.000000 4 C 1.554663 2.157382 2.170755 0.000000 5 H 2.157382 3.041116 2.496538 1.085535 0.000000 6 H 2.170755 2.496538 3.059489 1.084688 1.752635 7 C 2.527008 2.737600 2.749700 1.507948 2.140310 8 H 2.867338 3.175918 2.660662 2.197831 2.526131 9 C 3.550477 3.453314 3.925864 2.504750 3.220246 10 H 4.429145 4.265640 4.638428 3.486144 4.121959 11 H 3.845751 3.650978 4.462948 2.764100 3.537812 12 C 1.507948 2.140310 2.137890 2.527008 2.737600 13 H 2.197831 2.526131 3.073225 2.867337 3.175917 14 C 2.504750 3.220246 2.634198 3.550477 3.453314 15 H 3.486144 4.121959 3.705031 4.429144 4.265639 16 H 2.764100 3.537812 2.446198 3.845751 3.650977 6 7 8 9 10 6 H 0.000000 7 C 2.137890 0.000000 8 H 3.073225 1.076939 0.000000 9 C 2.634198 1.315563 2.071731 0.000000 10 H 3.705031 2.092104 2.416122 1.073492 0.000000 11 H 2.446198 2.092234 3.041646 1.074662 1.823938 12 C 2.749700 3.860360 4.258519 4.836491 5.799683 13 H 2.660662 4.258519 4.866949 5.022220 6.047147 14 C 3.925864 4.836491 5.022220 5.944942 6.861546 15 H 4.638428 5.799683 6.047147 6.861546 7.818188 16 H 4.462948 4.929027 4.879912 6.143112 6.961095 11 12 13 14 15 11 H 0.000000 12 C 4.929027 0.000000 13 H 4.879912 1.076939 0.000000 14 C 6.143112 1.315563 2.071731 0.000000 15 H 6.961095 2.092104 2.416122 1.073492 0.000000 16 H 6.514838 2.092234 3.041646 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 0.190258 0.518145 2 1 0 0.217398 -0.139034 1.498501 3 1 0 0.652608 1.269341 0.550449 4 6 0 -0.547332 -0.190258 -0.518145 5 1 0 -0.217398 0.139034 -1.498501 6 1 0 -0.652608 -1.269341 -0.550449 7 6 0 -1.869587 0.447433 -0.173326 8 1 0 -1.886399 1.523830 -0.203079 9 6 0 -2.961102 -0.211709 0.150455 10 1 0 -3.878757 0.291795 0.388735 11 1 0 -2.987637 -1.285679 0.178427 12 6 0 1.869587 -0.447433 0.173326 13 1 0 1.886399 -1.523830 0.203079 14 6 0 2.961102 0.211709 -0.150455 15 1 0 3.878757 -0.291795 -0.388736 16 1 0 2.987637 1.285679 -0.178427 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0434439 1.3612741 1.3434149 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 213.0734251190 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: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\ci-anti-optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999067 0.043185 -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) = -231.692495374 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 0.001613211 -0.000748029 0.000153391 2 1 -0.000077190 0.000119644 -0.000379110 3 1 -0.000038802 -0.000034572 -0.000016664 4 6 -0.001613225 0.000748043 -0.000153392 5 1 0.000077191 -0.000119644 0.000379115 6 1 0.000038802 0.000034573 0.000016663 7 6 0.001131248 -0.001721705 -0.000051452 8 1 -0.000495716 0.000323307 0.000071184 9 6 0.001012540 0.000355561 0.000388803 10 1 -0.000437223 0.000130034 -0.000037343 11 1 -0.000336722 0.000241374 -0.000049677 12 6 -0.001131219 0.001721681 0.000051448 13 1 0.000495703 -0.000323297 -0.000071182 14 6 -0.001012520 -0.000355577 -0.000388807 15 1 0.000437211 -0.000130026 0.000037345 16 1 0.000336711 -0.000241366 0.000049678 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721705 RMS 0.000633798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000902986 RMS 0.000318852 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=-1.99867279D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64485 0.34091 0.01424 Iteration 1 RMS(Cart)= 0.01230870 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 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 R2 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 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 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 R6 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 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 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840 R11 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087 R12 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510 R13 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736 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 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A3 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A4 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 A5 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 A6 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324 A7 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A8 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 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 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A12 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 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 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715 A17 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630 A18 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973 A19 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 A20 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855 A21 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850 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 1.02687 0.00016 0.00098 -0.00012 0.00086 1.02772 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 -1.01739 0.00013 0.00238 -0.00204 0.00035 -1.01704 D7 -1.02687 -0.00016 -0.00098 0.00012 -0.00086 -1.02772 D8 1.01739 -0.00013 -0.00238 0.00204 -0.00035 1.01704 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.98058 0.00036 -0.01466 0.00570 -0.00895 0.97162 D11 -2.16213 -0.00011 -0.03013 0.00463 -0.02551 -2.18764 D12 3.05084 0.00007 -0.01450 0.00396 -0.01053 3.04031 D13 -0.09187 -0.00039 -0.02997 0.00289 -0.02708 -0.11895 D14 -1.11479 0.00017 -0.01348 0.00350 -0.00998 -1.12477 D15 2.02568 -0.00029 -0.02895 0.00243 -0.02653 1.99915 D16 1.11479 -0.00017 0.01348 -0.00350 0.00998 1.12477 D17 -2.02568 0.00029 0.02895 -0.00243 0.02653 -1.99915 D18 -0.98057 -0.00036 0.01466 -0.00570 0.00895 -0.97162 D19 2.16213 0.00011 0.03013 -0.00463 0.02551 2.18764 D20 -3.05084 -0.00007 0.01450 -0.00396 0.01053 -3.04031 D21 0.09187 0.00039 0.02997 -0.00289 0.02708 0.11895 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 0.033111 0.001800 NO RMS Displacement 0.012328 0.001200 NO Predicted change in Energy=-3.981374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.971671 1.073356 0.530883 2 1 0 -3.254865 2.027784 0.963572 3 1 0 -3.614595 0.312307 0.959755 4 6 0 -1.496296 0.779364 0.919377 5 1 0 -1.213102 -0.175065 0.486689 6 1 0 -0.853372 1.540413 0.490505 7 6 0 -1.320326 0.740210 2.417545 8 1 0 -1.845333 -0.050978 2.925648 9 6 0 -0.604152 1.598186 3.112886 10 1 0 -0.522358 1.533726 4.181202 11 1 0 -0.067507 2.401411 2.641925 12 6 0 -3.147641 1.112510 -0.967285 13 1 0 -2.622634 1.903698 -1.475387 14 6 0 -3.863815 0.254534 -1.662625 15 1 0 -3.945610 0.318994 -2.730942 16 1 0 -4.400460 -0.548691 -1.191664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085519 0.000000 3 H 1.084656 1.752793 0.000000 4 C 1.553735 2.157098 2.169554 0.000000 5 H 2.157098 3.041177 2.495695 1.085519 0.000000 6 H 2.169554 2.495695 3.058233 1.084656 1.752793 7 C 2.529312 2.741228 2.751712 1.508975 2.139493 8 H 2.875355 3.187127 2.669644 2.199185 2.522625 9 C 3.542221 3.439533 3.918191 2.505567 3.226786 10 H 4.419944 4.250157 4.629418 3.486706 4.128744 11 H 3.828106 3.621563 4.447008 2.763991 3.549036 12 C 1.508975 2.139493 2.138189 2.529312 2.741228 13 H 2.199185 2.522625 3.073505 2.875355 3.187127 14 C 2.505567 3.226786 2.634830 3.542221 3.439533 15 H 3.486706 4.128744 3.705518 4.419944 4.250157 16 H 2.763991 3.549036 2.446939 3.828106 3.621563 6 7 8 9 10 6 H 0.000000 7 C 2.138189 0.000000 8 H 3.073505 1.076931 0.000000 9 C 2.634830 1.316255 2.072518 0.000000 10 H 3.705518 2.092106 2.416189 1.073380 0.000000 11 H 2.446939 2.092724 3.042265 1.074692 1.824594 12 C 2.751712 3.864552 4.266689 4.832495 5.794519 13 H 2.669644 4.266689 4.877916 5.021938 6.045250 14 C 3.918191 4.832495 5.021938 5.936018 6.852152 15 H 4.629418 5.794519 6.045250 6.852152 7.808454 16 H 4.447008 4.916796 4.871207 6.127821 6.945778 11 12 13 14 15 11 H 0.000000 12 C 4.916796 0.000000 13 H 4.871207 1.076931 0.000000 14 C 6.127821 1.316255 2.072518 0.000000 15 H 6.945778 2.092106 2.416189 1.073380 0.000000 16 H 6.494151 2.092724 3.042265 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 0.208785 -0.204642 1.492220 3 1 0 0.648779 1.243755 0.608571 4 6 0 -0.543866 -0.167124 -0.528963 5 1 0 -0.208785 0.204642 -1.492220 6 1 0 -0.648779 -1.243755 -0.608571 7 6 0 -1.870456 0.454838 -0.167952 8 1 0 -1.891288 1.531544 -0.160998 9 6 0 -2.956266 -0.219733 0.145889 10 1 0 -3.873190 0.272455 0.408849 11 1 0 -2.974127 -1.294262 0.151505 12 6 0 1.870456 -0.454838 0.167952 13 1 0 1.891288 -1.531544 0.160998 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): 15.8889938 1.3636990 1.3465957 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 213.0729210864 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: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\ci-anti-optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.017395 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 0.000408848 -0.000297925 0.000092134 2 1 -0.000028933 0.000004241 -0.000075362 3 1 -0.000125877 0.000000640 0.000005103 4 6 -0.000408849 0.000297925 -0.000092134 5 1 0.000028933 -0.000004241 0.000075362 6 1 0.000125877 -0.000000641 -0.000005102 7 6 0.000123876 -0.000046731 0.000016797 8 1 0.000015538 -0.000026877 -0.000015184 9 6 -0.000155937 0.000066872 -0.000105078 10 1 -0.000027362 -0.000022537 -0.000005346 11 1 0.000066267 -0.000086863 -0.000019784 12 6 -0.000123880 0.000046735 -0.000016796 13 1 -0.000015537 0.000026876 0.000015184 14 6 0.000155944 -0.000066877 0.000105077 15 1 0.000027360 0.000022538 0.000005346 16 1 -0.000066268 0.000086864 0.000019784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408849 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 0.000291073 RMS 0.000065918 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=-7.69021976D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89552 0.06141 0.04877 -0.00570 Iteration 1 RMS(Cart)= 0.00122419 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 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R2 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 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 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R6 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 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 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 R11 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 R12 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512 R13 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 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 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A3 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A4 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 A5 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 A6 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330 A7 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A8 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 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 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A12 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 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 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690 A17 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A18 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004 A19 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A20 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820 A21 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 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 1.02772 0.00006 0.00007 0.00116 0.00123 1.02896 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 -1.01704 0.00002 0.00030 0.00047 0.00077 -1.01627 D7 -1.02772 -0.00006 -0.00007 -0.00116 -0.00123 -1.02896 D8 1.01704 -0.00002 -0.00030 -0.00047 -0.00077 1.01627 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.97162 0.00003 0.00081 0.00107 0.00188 0.97350 D11 -2.18764 0.00002 0.00050 0.00038 0.00088 -2.18676 D12 3.04031 -0.00004 0.00099 0.00006 0.00106 3.04137 D13 -0.11895 -0.00006 0.00068 -0.00062 0.00005 -0.11890 D14 -1.12477 0.00005 0.00109 0.00136 0.00245 -1.12232 D15 1.99915 0.00003 0.00077 0.00068 0.00145 2.00060 D16 1.12477 -0.00005 -0.00109 -0.00136 -0.00245 1.12232 D17 -1.99915 -0.00003 -0.00077 -0.00068 -0.00145 -2.00060 D18 -0.97162 -0.00003 -0.00081 -0.00107 -0.00188 -0.97350 D19 2.18764 -0.00002 -0.00050 -0.00038 -0.00088 2.18676 D20 -3.04031 0.00004 -0.00099 -0.00006 -0.00106 -3.04137 D21 0.11895 0.00006 -0.00068 0.00062 -0.00005 0.11890 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 0.003707 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-1.332737D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.971603 1.072299 0.530960 2 1 0 -3.255996 2.026567 0.963165 3 1 0 -3.614473 0.310866 0.959453 4 6 0 -1.496364 0.780421 0.919300 5 1 0 -1.211971 -0.173847 0.487095 6 1 0 -0.853494 1.541853 0.490807 7 6 0 -1.320456 0.740511 2.417304 8 1 0 -1.846152 -0.050392 2.925155 9 6 0 -0.604327 1.598369 3.112686 10 1 0 -0.523010 1.533816 4.181017 11 1 0 -0.065545 2.399992 2.641505 12 6 0 -3.147511 1.112208 -0.967043 13 1 0 -2.621815 1.903111 -1.474895 14 6 0 -3.863640 0.254350 -1.662425 15 1 0 -3.944957 0.318904 -2.730757 16 1 0 -4.402422 -0.547272 -1.191244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085498 0.000000 3 H 1.084743 1.752754 0.000000 4 C 1.553167 2.156642 2.169902 0.000000 5 H 2.156642 3.040805 2.496013 1.085498 0.000000 6 H 2.169902 2.496013 3.059078 1.084743 1.752754 7 C 2.528766 2.741308 2.751806 1.508824 2.138580 8 H 2.873890 3.186036 2.668605 2.199103 2.522214 9 C 3.542041 3.440224 3.918553 2.505137 3.225478 10 H 4.419448 4.250481 4.629387 3.486233 4.127450 11 H 3.829143 3.624258 4.448441 2.763375 3.546889 12 C 1.508824 2.138580 2.138128 2.528766 2.741308 13 H 2.199103 2.522214 3.073543 2.873890 3.186036 14 C 2.505137 3.225478 2.634298 3.542041 3.440224 15 H 3.486233 4.127450 3.704988 4.419448 4.250481 16 H 2.763375 3.546889 2.445969 3.829143 3.624258 6 7 8 9 10 6 H 0.000000 7 C 2.138128 0.000000 8 H 3.073543 1.076939 0.000000 9 C 2.634298 1.316176 2.072610 0.000000 10 H 3.704988 2.091875 2.416114 1.073365 0.000000 11 H 2.445969 2.092593 3.042269 1.074661 1.824729 12 C 2.751806 3.863947 4.265488 4.832011 5.793814 13 H 2.668605 4.265488 4.876297 5.020859 6.044064 14 C 3.918553 4.832011 5.020859 5.935588 6.851472 15 H 4.629387 5.793814 6.044064 6.851472 7.807583 16 H 4.448441 4.917165 4.870950 6.128060 6.945643 11 12 13 14 15 11 H 0.000000 12 C 4.917165 0.000000 13 H 4.870950 1.076939 0.000000 14 C 6.128060 1.316176 2.072610 0.000000 15 H 6.945643 2.091875 2.416114 1.073365 0.000000 16 H 6.494985 2.092593 3.042269 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 0.209849 -0.198909 1.492656 3 1 0 0.649299 1.246365 0.603717 4 6 0 -0.543920 -0.169428 -0.527757 5 1 0 -0.209849 0.198909 -1.492656 6 1 0 -0.649299 -1.246365 -0.603717 7 6 0 -1.870168 0.454291 -0.169159 8 1 0 -1.890325 1.531032 -0.164872 9 6 0 -2.956062 -0.219074 0.146646 10 1 0 -3.872670 0.274326 0.408369 11 1 0 -2.974818 -1.293553 0.152920 12 6 0 1.870168 -0.454291 0.169159 13 1 0 1.890325 -1.531032 0.164872 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): 15.8983012 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 213.0951844062 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: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\ci-anti-optimisation.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 0.000133315 0.000035808 0.000020504 2 1 -0.000027099 0.000017202 0.000042763 3 1 -0.000002573 0.000004797 0.000004072 4 6 -0.000133315 -0.000035809 -0.000020505 5 1 0.000027099 -0.000017202 -0.000042763 6 1 0.000002574 -0.000004797 -0.000004071 7 6 -0.000017606 0.000100039 0.000040359 8 1 0.000002653 0.000001206 -0.000009272 9 6 0.000042778 -0.000080045 -0.000012578 10 1 0.000001140 0.000013598 0.000010792 11 1 -0.000034292 0.000016952 0.000007702 12 6 0.000017607 -0.000100039 -0.000040360 13 1 -0.000002653 -0.000001206 0.000009272 14 6 -0.000042782 0.000080048 0.000012579 15 1 -0.000001139 -0.000013599 -0.000010792 16 1 0.000034294 -0.000016953 -0.000007703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133315 RMS 0.000043129 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 2.5135D-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=-7.99931372D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85043 0.16599 -0.00620 -0.00864 -0.00159 Iteration 1 RMS(Cart)= 0.00023456 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 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R2 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 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 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R6 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 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 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R11 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 R12 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R13 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 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 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A3 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A4 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A5 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A6 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331 A7 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A8 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 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 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A12 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 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 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A17 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A18 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003 A19 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 A20 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A21 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 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 1.02896 -0.00002 -0.00019 -0.00007 -0.00026 1.02869 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 -1.01627 -0.00001 -0.00017 0.00005 -0.00012 -1.01639 D7 -1.02896 0.00002 0.00019 0.00007 0.00026 -1.02869 D8 1.01627 0.00001 0.00017 -0.00005 0.00012 1.01639 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.97350 0.00000 0.00026 0.00008 0.00033 0.97384 D11 -2.18676 0.00001 0.00055 0.00038 0.00093 -2.18583 D12 3.04137 0.00000 0.00035 -0.00023 0.00012 3.04149 D13 -0.11890 0.00001 0.00065 0.00008 0.00072 -0.11817 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 -0.97350 0.00000 -0.00026 -0.00008 -0.00033 -0.97384 D19 2.18676 -0.00001 -0.00055 -0.00038 -0.00093 2.18583 D20 -3.04137 0.00000 -0.00035 0.00023 -0.00012 -3.04149 D21 0.11890 -0.00001 -0.00065 -0.00008 -0.00072 0.11817 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 0.000546 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.326884D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0847 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5532 -DE/DX = -0.0001 ! ! R4 R(1,12) 1.5088 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0855 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0847 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3162 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0747 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3162 -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) 108.3307 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.9689 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4043 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.9779 -DE/DX = 0.0 ! ! A6 A(4,1,12) 111.3427 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3307 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.4043 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3427 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7302 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.9689 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.9779 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5122 -DE/DX = 0.0 ! ! A14 A(4,7,9) 124.8019 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6774 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.8623 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8246 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.3127 -DE/DX = 0.0 ! ! A19 A(1,12,13) 115.5122 -DE/DX = 0.0 ! ! A20 A(1,12,14) 124.8019 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6774 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8623 -DE/DX = 0.0 ! ! A23 A(12,14,16) 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(2,1,4,7) 58.955 -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(3,1,4,7) -58.2281 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -58.955 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) 58.2281 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 55.7775 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -125.2923 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 174.2576 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -6.8122 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -64.3041 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 114.6261 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 64.3041 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) -114.6261 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -55.7775 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) 125.2923 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -174.2576 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) 6.8122 -DE/DX = 0.0 ! ! D22 D(4,7,9,10) 179.0888 -DE/DX = 0.0 ! ! D23 D(4,7,9,11) -1.1545 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 0.2001 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 179.9568 -DE/DX = 0.0 ! ! D26 D(1,12,14,15) -179.0888 -DE/DX = 0.0 ! ! D27 D(1,12,14,16) 1.1545 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.2001 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9568 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.971603 1.072299 0.530960 2 1 0 -3.255996 2.026567 0.963165 3 1 0 -3.614473 0.310866 0.959453 4 6 0 -1.496364 0.780421 0.919300 5 1 0 -1.211971 -0.173847 0.487095 6 1 0 -0.853494 1.541853 0.490807 7 6 0 -1.320456 0.740511 2.417304 8 1 0 -1.846152 -0.050392 2.925155 9 6 0 -0.604327 1.598369 3.112686 10 1 0 -0.523010 1.533816 4.181017 11 1 0 -0.065545 2.399992 2.641505 12 6 0 -3.147511 1.112208 -0.967043 13 1 0 -2.621815 1.903111 -1.474895 14 6 0 -3.863640 0.254350 -1.662425 15 1 0 -3.944957 0.318904 -2.730757 16 1 0 -4.402422 -0.547272 -1.191244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085498 0.000000 3 H 1.084743 1.752754 0.000000 4 C 1.553167 2.156642 2.169902 0.000000 5 H 2.156642 3.040805 2.496013 1.085498 0.000000 6 H 2.169902 2.496013 3.059078 1.084743 1.752754 7 C 2.528766 2.741308 2.751806 1.508824 2.138580 8 H 2.873890 3.186036 2.668605 2.199103 2.522214 9 C 3.542041 3.440224 3.918553 2.505137 3.225478 10 H 4.419448 4.250481 4.629387 3.486233 4.127450 11 H 3.829143 3.624258 4.448441 2.763375 3.546889 12 C 1.508824 2.138580 2.138128 2.528766 2.741308 13 H 2.199103 2.522214 3.073543 2.873890 3.186036 14 C 2.505137 3.225478 2.634298 3.542041 3.440224 15 H 3.486233 4.127450 3.704988 4.419448 4.250481 16 H 2.763375 3.546889 2.445969 3.829143 3.624258 6 7 8 9 10 6 H 0.000000 7 C 2.138128 0.000000 8 H 3.073543 1.076939 0.000000 9 C 2.634298 1.316176 2.072610 0.000000 10 H 3.704988 2.091875 2.416114 1.073365 0.000000 11 H 2.445969 2.092593 3.042269 1.074661 1.824729 12 C 2.751806 3.863947 4.265488 4.832011 5.793814 13 H 2.668605 4.265488 4.876297 5.020859 6.044064 14 C 3.918553 4.832011 5.020859 5.935588 6.851472 15 H 4.629387 5.793814 6.044064 6.851472 7.807583 16 H 4.448441 4.917165 4.870950 6.128060 6.945643 11 12 13 14 15 11 H 0.000000 12 C 4.917165 0.000000 13 H 4.870950 1.076939 0.000000 14 C 6.128060 1.316176 2.072610 0.000000 15 H 6.945643 2.091875 2.416114 1.073365 0.000000 16 H 6.494985 2.092593 3.042269 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 0.209849 -0.198909 1.492656 3 1 0 0.649299 1.246365 0.603717 4 6 0 -0.543920 -0.169428 -0.527757 5 1 0 -0.209849 0.198909 -1.492656 6 1 0 -0.649299 -1.246365 -0.603717 7 6 0 -1.870168 0.454291 -0.169159 8 1 0 -1.890325 1.531032 -0.164872 9 6 0 -2.956062 -0.219074 0.146646 10 1 0 -3.872670 0.274326 0.408369 11 1 0 -2.974818 -1.293553 0.152920 12 6 0 1.870168 -0.454291 0.169159 13 1 0 1.890325 -1.531032 0.164872 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): 15.8983012 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 0.382627 0.391660 0.234723 -0.049128 -0.043475 2 H 0.382627 0.501005 -0.022558 -0.049128 0.003368 -0.001042 3 H 0.391660 -0.022558 0.499209 -0.043475 -0.001042 0.002810 4 C 0.234723 -0.049128 -0.043475 5.462846 0.382627 0.391660 5 H -0.049128 0.003368 -0.001042 0.382627 0.501005 -0.022558 6 H -0.043475 -0.001042 0.002810 0.391660 -0.022558 0.499209 7 C -0.082152 0.000962 -0.000101 0.273799 -0.045537 -0.049618 8 H -0.000138 0.000209 0.001402 -0.040138 -0.000554 0.002210 9 C 0.000756 0.000921 0.000182 -0.080130 0.000956 0.001782 10 H -0.000070 -0.000010 0.000000 0.002628 -0.000059 0.000055 11 H 0.000056 0.000062 0.000003 -0.001949 0.000058 0.002262 12 C 0.273799 -0.045537 -0.049618 -0.082152 0.000962 -0.000101 13 H -0.040138 -0.000554 0.002210 -0.000138 0.000209 0.001402 14 C -0.080130 0.000956 0.001782 0.000756 0.000921 0.000182 15 H 0.002628 -0.000059 0.000055 -0.000070 -0.000010 0.000000 16 H -0.001949 0.000058 0.002262 0.000056 0.000062 0.000003 7 8 9 10 11 12 1 C -0.082152 -0.000138 0.000756 -0.000070 0.000056 0.273799 2 H 0.000962 0.000209 0.000921 -0.000010 0.000062 -0.045537 3 H -0.000101 0.001402 0.000182 0.000000 0.000003 -0.049618 4 C 0.273799 -0.040138 -0.080130 0.002628 -0.001949 -0.082152 5 H -0.045537 -0.000554 0.000956 -0.000059 0.000058 0.000962 6 H -0.049618 0.002210 0.001782 0.000055 0.002262 -0.000101 7 C 5.268918 0.398249 0.544539 -0.051146 -0.054800 0.004458 8 H 0.398249 0.459279 -0.040978 -0.002115 0.002309 -0.000032 9 C 0.544539 -0.040978 5.195600 0.396011 0.399803 -0.000055 10 H -0.051146 -0.002115 0.396011 0.466157 -0.021665 0.000001 11 H -0.054800 0.002309 0.399803 -0.021665 0.469523 -0.000001 12 C 0.004458 -0.000032 -0.000055 0.000001 -0.000001 5.268918 13 H -0.000032 0.000000 0.000002 0.000000 0.000000 0.398249 14 C -0.000055 0.000002 0.000000 0.000000 0.000000 0.544539 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051146 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054800 13 14 15 16 1 C -0.040138 -0.080130 0.002628 -0.001949 2 H -0.000554 0.000956 -0.000059 0.000058 3 H 0.002210 0.001782 0.000055 0.002262 4 C -0.000138 0.000756 -0.000070 0.000056 5 H 0.000209 0.000921 -0.000010 0.000062 6 H 0.001402 0.000182 0.000000 0.000003 7 C -0.000032 -0.000055 0.000001 -0.000001 8 H 0.000000 0.000002 0.000000 0.000000 9 C 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398249 0.544539 -0.051146 -0.054800 13 H 0.459279 -0.040978 -0.002115 0.002309 14 C -0.040978 5.195600 0.396011 0.399803 15 H -0.002115 0.396011 0.466157 -0.021665 16 H 0.002309 0.399803 -0.021665 0.469523 Mulliken charges: 1 1 C -0.451916 2 H 0.228722 3 H 0.215218 4 C -0.451916 5 H 0.228722 6 H 0.215218 7 C -0.207483 8 H 0.220296 9 C -0.419389 10 H 0.210213 11 H 0.204340 12 C -0.207483 13 H 0.220296 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 -0.004837 12 C 0.012812 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= 2.130951844062D+02 E-N=-9.643653173961D+02 KE= 2.312827044506D+02 1|1| IMPERIAL COLLEGE-CHWS-108|FOpt|RHF|3-21G|C6H10|LNW13|26-Oct-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-2.9716026894,1.0722991822,0.5309601895|H,-3.2559956 906,2.0265667135,0.9631650401|H,-3.6144726903,0.3108664125,0.959452980 6|C,-1.4963643489,0.7804206223,0.9193001177|H,-1.2119713502,-0.1738469 088,0.4870952651|H,-0.8534943494,1.5418533873,0.4908073164|C,-1.320456 4399,0.7405113484,2.4173035486|H,-1.8461515591,-0.0503916866,2.9251554 731|C,-0.6043266218,1.598369489,3.1126857982|H,-0.5230098094,1.5338161 012,4.1810172591|H,-0.0655452177,2.3999921963,2.6415045704|C,-3.147510 5941,1.1122084553,-0.9670432422|H,-2.6218154706,1.9031114876,-1.474895 1665|C,-3.8636404064,0.2543503112,-1.6624254934|H,-3.9449572331,0.3189 037114,-2.7307569525|H,-4.4024218291,-0.5472723828,-1.1912442644||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-231.6925352|RMSD=6.099e-009|RMSF=4. 313e-005|Dipole=0.,0.,0.|Quadrupole=-1.4561416,0.592062,0.8640796,2.09 67899,-0.2787805,-0.4826667|PG=C01 [X(C6H10)]||@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 26 15:48:50 2015.