Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6480. 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 01-Mar-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_anti.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 -3.03687 -1.15791 0.44876 H -3.9137 -1.4532 -0.0887 C -3.1379 -0.29365 1.48772 H -4.09449 0.09342 1.77056 H -2.26107 0.00164 2.02519 C -1.66009 -1.715 0.04168 H -1.78031 -2.69262 -0.3763 H -1.21454 -1.06859 -0.68533 C -0.75155 -1.79541 1.28252 H -1.1971 -2.44182 2.00952 H -0.63133 -0.81779 1.7005 C 0.62523 -2.35251 0.87543 H 1.20202 -2.91848 1.57678 C 1.10628 -2.12592 -0.37109 H 0.5295 -1.55995 -1.07244 H 2.06288 -2.513 -0.65393 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) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 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(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.9999 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -0.0001 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 90.0 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -150.0 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -90.0 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 30.0 estimate D2E/DX2 ! ! D11 D(1,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 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 -3.036870 -1.157906 0.448762 2 1 0 -3.913700 -1.453201 -0.088704 3 6 0 -3.137895 -0.293655 1.487719 4 1 0 -4.094489 0.093420 1.770563 5 1 0 -2.261065 0.001640 2.025186 6 6 0 -1.660090 -1.715004 0.041678 7 1 0 -1.780310 -2.692622 -0.376303 8 1 0 -1.214537 -1.068593 -0.685326 9 6 0 -0.751546 -1.795409 1.282518 10 1 0 -1.197099 -2.441820 2.009522 11 1 0 -0.631326 -0.817791 1.700499 12 6 0 0.625234 -2.352507 0.875434 13 1 0 1.202018 -2.918483 1.576784 14 6 0 1.106281 -2.125921 -0.371089 15 1 0 0.529497 -1.559945 -1.072439 16 1 0 2.062875 -2.512995 -0.653933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.105120 0.000000 4 H 2.105120 2.425200 1.070000 0.000000 5 H 2.105120 3.052261 1.070000 1.853294 0.000000 6 C 1.540000 2.272510 2.509019 3.490808 2.691159 7 H 2.148263 2.483995 3.327561 4.210284 3.641061 8 H 2.148263 2.790944 3.003658 3.959267 3.096368 9 C 2.514809 3.463607 2.827019 3.870547 2.461624 10 H 2.732978 3.572092 2.941697 3.857384 2.665102 11 H 2.732978 3.791962 2.569607 3.581719 1.852819 12 C 3.875582 4.726546 4.333002 5.390696 3.898034 13 H 4.726546 5.575973 5.072721 6.096072 4.552047 14 C 4.333003 5.072721 4.982509 6.046500 4.648405 15 H 3.898034 4.552047 4.648405 5.674287 4.452086 16 H 5.390697 6.096073 6.046500 7.112294 5.674287 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.463607 3.572092 3.791962 2.272510 2.483995 14 C 2.827019 2.941697 2.569607 2.509019 3.327561 15 H 2.461624 2.665103 1.852819 2.691159 3.641061 16 H 3.870547 3.857384 3.581719 3.490808 4.210284 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444560 -1.886107 0.204111 2 1 0 -0.098204 -2.786256 0.667434 3 6 0 -1.665659 -1.852546 -0.382708 4 1 0 -2.283424 -2.726198 -0.382708 5 1 0 -2.012016 -0.952397 -0.846031 6 6 0 0.444560 -0.628702 0.204111 7 1 0 1.062324 -0.628702 1.077762 8 1 0 1.062325 -0.628702 -0.669540 9 6 0 -0.444560 0.628702 0.204111 10 1 0 -1.062324 0.628702 1.077762 11 1 0 -1.062325 0.628702 -0.669540 12 6 0 0.444560 1.886107 0.204111 13 1 0 0.098204 2.786256 0.667434 14 6 0 1.665659 1.852546 -0.382708 15 1 0 2.012016 0.952397 -0.846031 16 1 0 2.283424 2.726198 -0.382708 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9951977 1.7869385 1.6271506 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9520482089 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.27D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.671968605 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17750 -11.17738 -11.16556 -11.16537 -11.15837 Alpha occ. eigenvalues -- -11.15835 -1.10065 -1.03848 -0.95781 -0.88185 Alpha occ. eigenvalues -- -0.77014 -0.72862 -0.66416 -0.64709 -0.60278 Alpha occ. eigenvalues -- -0.57784 -0.56942 -0.51105 -0.49415 -0.48799 Alpha occ. eigenvalues -- -0.46666 -0.35725 -0.34747 Alpha virt. eigenvalues -- 0.17505 0.18660 0.29065 0.29211 0.29820 Alpha virt. eigenvalues -- 0.30003 0.34031 0.37005 0.38339 0.38962 Alpha virt. eigenvalues -- 0.40280 0.43055 0.43580 0.50636 0.53791 Alpha virt. eigenvalues -- 0.55763 0.60701 0.88437 0.93019 0.93698 Alpha virt. eigenvalues -- 0.94519 0.98891 1.00109 1.01299 1.07519 Alpha virt. eigenvalues -- 1.08667 1.09761 1.10442 1.10631 1.13049 Alpha virt. eigenvalues -- 1.17331 1.20362 1.31578 1.33096 1.34461 Alpha virt. eigenvalues -- 1.39204 1.39837 1.40356 1.42149 1.44864 Alpha virt. eigenvalues -- 1.46681 1.53444 1.58379 1.62910 1.69471 Alpha virt. eigenvalues -- 1.74813 1.82172 2.03923 2.04766 2.17492 Alpha virt. eigenvalues -- 2.61649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282745 0.402437 0.531305 -0.049030 -0.053997 0.272433 2 H 0.402437 0.442343 -0.039855 -0.001478 0.001870 -0.031042 3 C 0.531305 -0.039855 5.246664 0.394629 0.399551 -0.084961 4 H -0.049030 -0.001478 0.394629 0.459988 -0.018642 0.002471 5 H -0.053997 0.001870 0.399551 -0.018642 0.462206 -0.002133 6 C 0.272433 -0.031042 -0.084961 0.002471 -0.002133 5.451520 7 H -0.042538 -0.001620 0.002652 -0.000039 0.000047 0.386766 8 H -0.045347 0.000680 -0.000213 -0.000066 0.000163 0.384611 9 C -0.076738 0.002027 -0.016528 0.000226 -0.001359 0.257158 10 H -0.000906 0.000010 0.001983 -0.000048 -0.000305 -0.042489 11 H -0.000966 -0.000006 -0.003505 0.000039 0.002492 -0.045229 12 C 0.004973 -0.000033 0.000246 -0.000001 0.000103 -0.076738 13 H -0.000033 0.000000 0.000000 0.000000 0.000002 0.002027 14 C 0.000246 0.000000 -0.000010 0.000000 -0.000016 -0.016528 15 H 0.000103 0.000002 -0.000016 0.000000 0.000000 -0.001359 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000226 7 8 9 10 11 12 1 C -0.042538 -0.045347 -0.076738 -0.000906 -0.000966 0.004973 2 H -0.001620 0.000680 0.002027 0.000010 -0.000006 -0.000033 3 C 0.002652 -0.000213 -0.016528 0.001983 -0.003505 0.000246 4 H -0.000039 -0.000066 0.000226 -0.000048 0.000039 -0.000001 5 H 0.000047 0.000163 -0.001359 -0.000305 0.002492 0.000103 6 C 0.386766 0.384611 0.257158 -0.042489 -0.045229 -0.076738 7 H 0.489891 -0.024752 -0.042489 -0.002055 0.003167 -0.000906 8 H -0.024752 0.494590 -0.045229 0.003167 -0.002150 -0.000966 9 C -0.042489 -0.045229 5.451520 0.386766 0.384611 0.272433 10 H -0.002055 0.003167 0.386766 0.489891 -0.024752 -0.042538 11 H 0.003167 -0.002150 0.384611 -0.024752 0.494590 -0.045347 12 C -0.000906 -0.000966 0.272433 -0.042538 -0.045347 5.282745 13 H 0.000010 -0.000006 -0.031042 -0.001620 0.000680 0.402437 14 C 0.001983 -0.003505 -0.084961 0.002652 -0.000213 0.531305 15 H -0.000305 0.002492 -0.002133 0.000047 0.000163 -0.053997 16 H -0.000048 0.000039 0.002471 -0.000039 -0.000066 -0.049030 13 14 15 16 1 C -0.000033 0.000246 0.000103 -0.000001 2 H 0.000000 0.000000 0.000002 0.000000 3 C 0.000000 -0.000010 -0.000016 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000002 -0.000016 0.000000 0.000000 6 C 0.002027 -0.016528 -0.001359 0.000226 7 H 0.000010 0.001983 -0.000305 -0.000048 8 H -0.000006 -0.003505 0.002492 0.000039 9 C -0.031042 -0.084961 -0.002133 0.002471 10 H -0.001620 0.002652 0.000047 -0.000039 11 H 0.000680 -0.000213 0.000163 -0.000066 12 C 0.402437 0.531305 -0.053997 -0.049030 13 H 0.442343 -0.039855 0.001870 -0.001478 14 C -0.039855 5.246664 0.399551 0.394629 15 H 0.001870 0.399551 0.462206 -0.018642 16 H -0.001478 0.394629 -0.018642 0.459988 Mulliken charges: 1 1 C -0.224686 2 H 0.224666 3 C -0.431943 4 H 0.211952 5 H 0.210018 6 C -0.456734 7 H 0.230236 8 H 0.236491 9 C -0.456734 10 H 0.230236 11 H 0.236491 12 C -0.224686 13 H 0.224666 14 C -0.431943 15 H 0.210018 16 H 0.211952 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000020 3 C -0.009973 6 C 0.009993 9 C 0.009993 12 C -0.000020 14 C -0.009973 Electronic spatial extent (au): = 772.8896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1826 Tot= 0.1826 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3601 YY= -37.8196 ZZ= -40.7464 XY= -0.6100 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6152 YY= 1.1558 ZZ= -1.7710 XY= -0.6100 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6684 XYY= 0.0000 XXY= 0.0000 XXZ= -4.8982 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.3179 XYZ= -2.2598 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -337.9198 YYYY= -610.6904 ZZZZ= -82.2162 XXXY= -138.2756 XXXZ= 0.0000 YYYX= -130.8968 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.2657 XXZZ= -71.2574 YYZZ= -132.2550 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -56.8683 N-N= 2.189520482089D+02 E-N=-9.760017103924D+02 KE= 2.311655581527D+02 Symmetry A KE= 1.168622543684D+02 Symmetry B KE= 1.143033037843D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.014225811 0.031870831 0.038008350 2 1 -0.000442477 -0.001717431 -0.003407116 3 6 -0.006190020 -0.031301779 -0.040850092 4 1 0.000338758 0.003617778 0.003644385 5 1 -0.008044023 0.004992522 0.003791806 6 6 -0.027249085 0.007473900 0.020249134 7 1 0.001319893 -0.007614381 -0.005301536 8 1 -0.002167604 0.004254608 -0.006944358 9 6 0.023714643 -0.017619378 -0.018318636 10 1 -0.005019083 -0.003004004 0.007322019 11 1 0.005069311 0.004074630 0.005359457 12 6 0.003587331 0.019261106 -0.047737816 13 1 -0.000293817 -0.000396074 0.003809277 14 6 -0.009270109 -0.013075923 0.049294351 15 1 0.008928025 -0.002455029 -0.004274644 16 1 0.001492446 0.001638623 -0.004644582 ------------------------------------------------------------------- Cartesian Forces: Max 0.049294351 RMS 0.016909199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039051775 RMS 0.012891545 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=-3.93561830D-02 EMin= 2.36823658D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.820 Iteration 1 RMS(Cart)= 0.18159768 RMS(Int)= 0.00691763 Iteration 2 RMS(Cart)= 0.01110562 RMS(Int)= 0.00062213 Iteration 3 RMS(Cart)= 0.00007645 RMS(Int)= 0.00062096 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062096 ClnCor: largest displacement from symmetrization is 1.08D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00255 0.00000 0.00507 0.00507 2.02708 R2 2.56096 -0.03905 0.00000 -0.05532 -0.05532 2.50564 R3 2.91018 0.00311 0.00000 0.00786 0.00786 2.91804 R4 2.02201 0.00197 0.00000 0.00392 0.00392 2.02593 R5 2.02201 -0.00331 0.00000 -0.00659 -0.00659 2.01542 R6 2.02201 0.00888 0.00000 0.01768 0.01768 2.03969 R7 2.02201 0.00639 0.00000 0.01272 0.01272 2.03472 R8 2.91018 0.00984 0.00000 0.02486 0.02486 2.93503 R9 2.02201 0.00888 0.00000 0.01768 0.01768 2.03969 R10 2.02201 0.00639 0.00000 0.01272 0.01272 2.03472 R11 2.91018 0.00311 0.00000 0.00786 0.00786 2.91804 R12 2.02201 0.00255 0.00000 0.00507 0.00507 2.02708 R13 2.56096 -0.03905 0.00000 -0.05532 -0.05532 2.50564 R14 2.02201 -0.00331 0.00000 -0.00659 -0.00659 2.01542 R15 2.02201 0.00197 0.00000 0.00392 0.00392 2.02593 A1 2.09440 -0.01614 0.00000 -0.04833 -0.04839 2.04601 A2 2.09440 -0.02174 0.00000 -0.07138 -0.07143 2.02297 A3 2.09440 0.03788 0.00000 0.11971 0.11966 2.21406 A4 2.09440 -0.00013 0.00000 -0.00052 -0.00054 2.09386 A5 2.09440 0.00981 0.00000 0.04032 0.04030 2.13470 A6 2.09440 -0.00968 0.00000 -0.03980 -0.03981 2.05458 A7 1.91063 -0.00945 0.00000 -0.03205 -0.03178 1.87885 A8 1.91063 -0.01172 0.00000 -0.03315 -0.03555 1.87508 A9 1.91063 0.03236 0.00000 0.11018 0.10976 2.02039 A10 1.91063 0.00288 0.00000 -0.01702 -0.01807 1.89256 A11 1.91063 -0.01051 0.00000 -0.03588 -0.03520 1.87544 A12 1.91063 -0.00357 0.00000 0.00790 0.00736 1.91799 A13 1.91063 -0.01051 0.00000 -0.03588 -0.03520 1.87544 A14 1.91063 -0.00357 0.00000 0.00790 0.00736 1.91799 A15 1.91063 0.03236 0.00000 0.11018 0.10976 2.02039 A16 1.91063 0.00288 0.00000 -0.01702 -0.01807 1.89256 A17 1.91063 -0.00945 0.00000 -0.03205 -0.03178 1.87885 A18 1.91063 -0.01172 0.00000 -0.03315 -0.03555 1.87508 A19 2.09440 -0.02174 0.00000 -0.07138 -0.07143 2.02297 A20 2.09440 0.03788 0.00000 0.11971 0.11966 2.21406 A21 2.09440 -0.01614 0.00000 -0.04833 -0.04839 2.04601 A22 2.09440 0.00981 0.00000 0.04032 0.04030 2.13470 A23 2.09440 -0.00013 0.00000 -0.00052 -0.00054 2.09386 A24 2.09440 -0.00968 0.00000 -0.03980 -0.03981 2.05458 D1 0.00000 0.00015 0.00000 0.00404 0.00410 0.00410 D2 3.14159 0.00101 0.00000 0.01474 0.01481 -3.12679 D3 -3.14159 -0.00109 0.00000 -0.01570 -0.01577 3.12583 D4 0.00000 -0.00023 0.00000 -0.00500 -0.00506 -0.00507 D5 -0.52360 0.00347 0.00000 0.02275 0.02219 -0.50141 D6 1.57080 -0.00596 0.00000 -0.03801 -0.03714 1.53365 D7 -2.61799 0.00231 0.00000 0.01885 0.01868 -2.59932 D8 2.61799 0.00471 0.00000 0.04249 0.04184 2.65983 D9 -1.57080 -0.00472 0.00000 -0.01827 -0.01750 -1.58830 D10 0.52360 0.00355 0.00000 0.03858 0.03832 0.56192 D11 1.04720 -0.00438 0.00000 -0.05453 -0.05516 0.99204 D12 -1.04720 0.00071 0.00000 -0.01656 -0.01668 -1.06388 D13 -3.14159 -0.00257 0.00000 -0.04827 -0.04979 3.09180 D14 -1.04720 -0.00619 0.00000 -0.06078 -0.06052 -1.10772 D15 -3.14159 -0.00110 0.00000 -0.02281 -0.02205 3.11954 D16 1.04720 -0.00438 0.00000 -0.05453 -0.05516 0.99204 D17 -3.14159 -0.00110 0.00000 -0.02281 -0.02205 3.11954 D18 1.04720 0.00398 0.00000 0.01516 0.01643 1.06362 D19 -1.04720 0.00071 0.00000 -0.01656 -0.01668 -1.06388 D20 -2.61799 0.00231 0.00000 0.01885 0.01868 -2.59932 D21 0.52360 0.00355 0.00000 0.03858 0.03832 0.56192 D22 -0.52360 0.00347 0.00000 0.02275 0.02219 -0.50141 D23 2.61799 0.00471 0.00000 0.04249 0.04184 2.65983 D24 1.57080 -0.00596 0.00000 -0.03801 -0.03714 1.53365 D25 -1.57080 -0.00472 0.00000 -0.01827 -0.01750 -1.58830 D26 0.00000 -0.00023 0.00000 -0.00500 -0.00506 -0.00507 D27 -3.14159 -0.00109 0.00000 -0.01570 -0.01577 3.12583 D28 3.14159 0.00101 0.00000 0.01474 0.01481 -3.12679 D29 0.00000 0.00015 0.00000 0.00404 0.00410 0.00410 Item Value Threshold Converged? Maximum Force 0.039052 0.000450 NO RMS Force 0.012892 0.000300 NO Maximum Displacement 0.598892 0.001800 NO RMS Displacement 0.183542 0.001200 NO Predicted change in Energy=-2.132183D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.100822 -1.103823 0.546210 2 1 0 -3.944853 -1.453971 -0.015627 3 6 0 -3.340743 -0.253716 1.535067 4 1 0 -4.346327 0.052165 1.746213 5 1 0 -2.561045 0.155522 2.136769 6 6 0 -1.722559 -1.632868 0.093514 7 1 0 -1.874423 -2.606125 -0.347756 8 1 0 -1.355868 -0.966797 -0.668871 9 6 0 -0.658675 -1.790277 1.214077 10 1 0 -1.073926 -2.444905 1.965103 11 1 0 -0.460244 -0.834186 1.667794 12 6 0 0.697168 -2.383679 0.773626 13 1 0 1.217805 -2.961819 1.512100 14 6 0 1.285210 -2.234517 -0.405373 15 1 0 0.846417 -1.665202 -1.193275 16 1 0 2.239862 -2.686597 -0.588701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072685 0.000000 3 C 1.325926 2.051880 0.000000 4 H 2.080288 2.352384 1.072075 0.000000 5 H 2.099330 3.022945 1.066513 1.830422 0.000000 6 C 1.544161 2.232153 2.568785 3.529152 2.841882 7 H 2.135449 2.392581 3.350961 4.190647 3.777699 8 H 2.130743 2.714205 3.050501 3.976652 3.253255 9 C 2.623232 3.524803 3.107659 4.156505 2.873414 10 H 2.814260 3.625942 3.181933 4.122120 3.000535 11 H 2.881546 3.919252 2.941401 3.986654 2.369141 12 C 4.014284 4.799545 4.628311 5.684725 4.349903 13 H 4.799545 5.591117 5.302331 6.332335 4.938394 14 C 4.628311 5.302331 5.393359 6.447670 5.193116 15 H 4.349903 4.938394 5.193116 6.209230 5.100493 16 H 5.684725 6.332335 6.447670 7.505366 6.209230 6 7 8 9 10 6 C 0.000000 7 H 1.079357 0.000000 8 H 1.076729 1.749118 0.000000 9 C 1.553153 2.140787 2.170182 0.000000 10 H 2.140787 2.452775 3.033499 1.079357 0.000000 11 H 2.170182 3.033499 2.505939 1.076729 1.749118 12 C 2.623232 2.814260 2.881546 1.544161 2.135449 13 H 3.524803 3.625942 3.919252 2.232153 2.392581 14 C 3.107659 3.181933 2.941401 2.568785 3.350961 15 H 2.873414 3.000535 2.369141 2.841882 3.777699 16 H 4.156505 4.122120 3.986654 3.529152 4.190647 11 12 13 14 15 11 H 0.000000 12 C 2.130743 0.000000 13 H 2.714205 1.072685 0.000000 14 C 3.050501 1.325926 2.051880 0.000000 15 H 3.253255 2.099330 3.022945 1.066513 0.000000 16 H 3.976652 2.080288 2.352384 1.072075 1.830422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411610 -1.964484 0.196641 2 1 0 0.048039 -2.795146 0.696017 3 6 0 -1.606868 -2.165653 -0.340918 4 1 0 -2.074499 -3.127153 -0.262270 5 1 0 -2.131242 -1.400559 -0.867333 6 6 0 0.411610 -0.658520 0.162021 7 1 0 1.042451 -0.646004 1.037746 8 1 0 1.041171 -0.697062 -0.710626 9 6 0 -0.411610 0.658520 0.162021 10 1 0 -1.042451 0.646004 1.037746 11 1 0 -1.041171 0.697062 -0.710626 12 6 0 0.411610 1.964484 0.196641 13 1 0 -0.048039 2.795146 0.696017 14 6 0 1.606868 2.165653 -0.340918 15 1 0 2.131242 1.400559 -0.867333 16 1 0 2.074499 3.127153 -0.262270 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1234246 1.5596476 1.4475213 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1325889400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.93D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999398 0.000000 0.000000 -0.034689 Ang= -3.98 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.683970599 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.009861102 0.005558175 0.012181936 2 1 0.000871486 -0.003083464 -0.004029550 3 6 0.002609100 -0.011524645 -0.013898807 4 1 0.000213527 0.002086539 0.002235321 5 1 0.002156232 0.002208857 0.004384247 6 6 -0.007067804 0.000130021 0.007397121 7 1 0.000647114 -0.001678194 -0.004252917 8 1 0.002831713 0.001700311 -0.006010310 9 6 0.004816809 -0.006591417 -0.006167636 10 1 -0.001034443 0.000566379 0.004464475 11 1 -0.000526128 0.004917783 0.004751008 12 6 -0.005843037 0.005975524 -0.014376586 13 1 -0.002083192 -0.000394693 0.004691380 14 6 -0.007406912 -0.002247291 0.016519353 15 1 -0.000876700 0.001463992 -0.005083122 16 1 0.000831136 0.000912125 -0.002805912 ------------------------------------------------------------------- Cartesian Forces: Max 0.016519353 RMS 0.005940785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015396458 RMS 0.004755168 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= -1.20D-02 DEPred=-2.13D-02 R= 5.63D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 5.0454D-01 1.0233D+00 Trust test= 5.63D-01 RLast= 3.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00244 0.01229 0.01235 Eigenvalues --- 0.02681 0.02681 0.02682 0.02685 0.03678 Eigenvalues --- 0.03741 0.05249 0.05333 0.09687 0.09714 Eigenvalues --- 0.13067 0.13120 0.15333 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16106 0.21422 0.22000 Eigenvalues --- 0.22080 0.25894 0.28474 0.28519 0.36039 Eigenvalues --- 0.36831 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.43258 Eigenvalues --- 0.51120 0.53930 RFO step: Lambda=-4.52112122D-03 EMin= 2.36619166D-03 Quartic linear search produced a step of -0.14132. Iteration 1 RMS(Cart)= 0.07713850 RMS(Int)= 0.00241782 Iteration 2 RMS(Cart)= 0.00298902 RMS(Int)= 0.00007043 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00007036 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007036 ClnCor: largest displacement from symmetrization is 2.00D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02708 0.00243 -0.00072 0.00717 0.00646 2.03354 R2 2.50564 -0.01096 0.00782 -0.03553 -0.02772 2.47792 R3 2.91804 -0.01540 -0.00111 -0.04317 -0.04428 2.87376 R4 2.02593 0.00084 -0.00055 0.00316 0.00261 2.02854 R5 2.01542 0.00490 0.00093 0.00904 0.00997 2.02539 R6 2.03969 0.00316 -0.00250 0.01289 0.01039 2.05008 R7 2.03472 0.00627 -0.00180 0.01838 0.01659 2.05131 R8 2.93503 -0.00733 -0.00351 -0.01393 -0.01744 2.91760 R9 2.03969 0.00316 -0.00250 0.01289 0.01039 2.05008 R10 2.03472 0.00627 -0.00180 0.01838 0.01659 2.05131 R11 2.91804 -0.01540 -0.00111 -0.04317 -0.04428 2.87376 R12 2.02708 0.00243 -0.00072 0.00717 0.00646 2.03354 R13 2.50564 -0.01096 0.00782 -0.03553 -0.02772 2.47792 R14 2.01542 0.00490 0.00093 0.00904 0.00997 2.02539 R15 2.02593 0.00084 -0.00055 0.00316 0.00261 2.02854 A1 2.04601 0.00631 0.00684 0.01572 0.02255 2.06856 A2 2.02297 -0.00290 0.01009 -0.03905 -0.02896 1.99400 A3 2.21406 -0.00342 -0.01691 0.02344 0.00653 2.22058 A4 2.09386 0.00264 0.00008 0.01368 0.01371 2.10757 A5 2.13470 0.00068 -0.00570 0.01527 0.00954 2.14423 A6 2.05458 -0.00332 0.00563 -0.02881 -0.02322 2.03136 A7 1.87885 0.00382 0.00449 0.01229 0.01690 1.89575 A8 1.87508 0.00469 0.00502 0.00229 0.00751 1.88259 A9 2.02039 -0.01210 -0.01551 -0.01283 -0.02824 1.99215 A10 1.89256 -0.00326 0.00255 -0.01837 -0.01570 1.87686 A11 1.87544 0.00458 0.00497 0.01486 0.01989 1.89532 A12 1.91799 0.00249 -0.00104 0.00087 -0.00016 1.91783 A13 1.87544 0.00458 0.00497 0.01486 0.01989 1.89532 A14 1.91799 0.00249 -0.00104 0.00087 -0.00016 1.91783 A15 2.02039 -0.01210 -0.01551 -0.01283 -0.02824 1.99215 A16 1.89256 -0.00326 0.00255 -0.01837 -0.01570 1.87686 A17 1.87885 0.00382 0.00449 0.01229 0.01690 1.89575 A18 1.87508 0.00469 0.00502 0.00229 0.00751 1.88259 A19 2.02297 -0.00290 0.01009 -0.03905 -0.02896 1.99400 A20 2.21406 -0.00342 -0.01691 0.02344 0.00653 2.22058 A21 2.04601 0.00631 0.00684 0.01572 0.02255 2.06856 A22 2.13470 0.00068 -0.00570 0.01527 0.00954 2.14423 A23 2.09386 0.00264 0.00008 0.01368 0.01371 2.10757 A24 2.05458 -0.00332 0.00563 -0.02881 -0.02322 2.03136 D1 0.00410 -0.00016 -0.00058 -0.00819 -0.00885 -0.00475 D2 -3.12679 -0.00079 -0.00209 -0.02481 -0.02699 3.12941 D3 3.12583 -0.00016 0.00223 -0.00126 0.00105 3.12688 D4 -0.00507 -0.00079 0.00072 -0.01789 -0.01709 -0.02215 D5 -0.50141 -0.00037 -0.00314 -0.06130 -0.06445 -0.56586 D6 1.53365 0.00019 0.00525 -0.07528 -0.07018 1.46347 D7 -2.59932 -0.00124 -0.00264 -0.08122 -0.08386 -2.68318 D8 2.65983 -0.00046 -0.00591 -0.06867 -0.07449 2.58534 D9 -1.58830 0.00009 0.00247 -0.08266 -0.08022 -1.66851 D10 0.56192 -0.00133 -0.00542 -0.08859 -0.09390 0.46803 D11 0.99204 0.00017 0.00779 0.02186 0.02971 1.02175 D12 -1.06388 0.00007 0.00236 0.03480 0.03714 -1.02674 D13 3.09180 0.00065 0.00704 0.04039 0.04750 3.13930 D14 -1.10772 -0.00032 0.00855 0.00333 0.01191 -1.09580 D15 3.11954 -0.00042 0.00312 0.01627 0.01935 3.13890 D16 0.99204 0.00017 0.00779 0.02186 0.02971 1.02175 D17 3.11954 -0.00042 0.00312 0.01627 0.01935 3.13890 D18 1.06362 -0.00051 -0.00232 0.02921 0.02679 1.09041 D19 -1.06388 0.00007 0.00236 0.03480 0.03714 -1.02674 D20 -2.59932 -0.00124 -0.00264 -0.08122 -0.08386 -2.68318 D21 0.56192 -0.00133 -0.00542 -0.08859 -0.09390 0.46803 D22 -0.50141 -0.00037 -0.00314 -0.06130 -0.06445 -0.56586 D23 2.65983 -0.00046 -0.00591 -0.06867 -0.07449 2.58534 D24 1.53365 0.00019 0.00525 -0.07528 -0.07018 1.46347 D25 -1.58830 0.00009 0.00247 -0.08266 -0.08022 -1.66851 D26 -0.00507 -0.00079 0.00072 -0.01789 -0.01709 -0.02215 D27 3.12583 -0.00016 0.00223 -0.00126 0.00105 3.12688 D28 -3.12679 -0.00079 -0.00209 -0.02481 -0.02699 3.12941 D29 0.00410 -0.00016 -0.00058 -0.00819 -0.00885 -0.00475 Item Value Threshold Converged? Maximum Force 0.015396 0.000450 NO RMS Force 0.004755 0.000300 NO Maximum Displacement 0.240168 0.001800 NO RMS Displacement 0.077216 0.001200 NO Predicted change in Energy=-2.540863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.050843 -1.086782 0.519552 2 1 0 -3.874819 -1.385716 -0.104704 3 6 0 -3.292550 -0.302586 1.542302 4 1 0 -4.289383 0.037346 1.749856 5 1 0 -2.526628 0.028431 2.215003 6 6 0 -1.703055 -1.638029 0.081136 7 1 0 -1.857154 -2.613942 -0.366928 8 1 0 -1.310010 -0.982587 -0.689730 9 6 0 -0.675778 -1.778224 1.225143 10 1 0 -1.090084 -2.433896 1.983667 11 1 0 -0.503601 -0.811218 1.687287 12 6 0 0.670979 -2.332430 0.787290 13 1 0 1.213742 -2.840708 1.565144 14 6 0 1.216879 -2.243453 -0.401609 15 1 0 0.733759 -1.762697 -1.228775 16 1 0 2.185522 -2.664303 -0.593765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076101 0.000000 3 C 1.311260 2.055441 0.000000 4 H 2.076365 2.374103 1.073457 0.000000 5 H 2.095961 3.032898 1.071790 1.823114 0.000000 6 C 1.520729 2.194256 2.538683 3.504369 2.829974 7 H 2.131421 2.376609 3.323836 4.174427 3.754556 8 H 2.122197 2.661393 3.061835 3.983530 3.307535 9 C 2.572330 3.486605 3.020860 4.077960 2.769381 10 H 2.793372 3.635206 3.096473 4.049348 2.860110 11 H 2.815668 3.860880 2.838656 3.880222 2.253028 12 C 3.933864 4.728235 4.516622 5.581001 4.223355 13 H 4.728235 5.549671 5.171968 6.213027 4.758639 14 C 4.516622 5.171968 5.280218 6.336384 5.101172 15 H 4.223355 4.758639 5.101172 6.111003 5.069307 16 H 5.581001 6.213027 6.336384 7.397018 6.111003 6 7 8 9 10 6 C 0.000000 7 H 1.084856 0.000000 8 H 1.085506 1.750682 0.000000 9 C 1.543925 2.151456 2.168417 0.000000 10 H 2.151456 2.479135 3.049872 1.084856 0.000000 11 H 2.168417 3.049872 2.515925 1.085506 1.750682 12 C 2.572330 2.793372 2.815668 1.520729 2.131421 13 H 3.486605 3.635206 3.860880 2.194256 2.376609 14 C 3.020860 3.096473 2.838656 2.538683 3.323836 15 H 2.769381 2.860110 2.253028 2.829974 3.754556 16 H 4.077960 4.049348 3.880222 3.504369 4.174427 11 12 13 14 15 11 H 0.000000 12 C 2.122197 0.000000 13 H 2.661393 1.076101 0.000000 14 C 3.061835 1.311260 2.055441 0.000000 15 H 3.307535 2.095961 3.032898 1.071790 0.000000 16 H 3.983530 2.076365 2.374103 1.073457 1.823114 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416458 -1.922338 0.161937 2 1 0 0.078060 -2.773737 0.596179 3 6 0 -1.631008 -2.076051 -0.307789 4 1 0 -2.119643 -3.030855 -0.264259 5 1 0 -2.191445 -1.273591 -0.744485 6 6 0 0.416458 -0.649992 0.160345 7 1 0 1.054049 -0.652309 1.038061 8 1 0 1.061364 -0.675260 -0.712456 9 6 0 -0.416458 0.649992 0.160345 10 1 0 -1.054049 0.652309 1.038061 11 1 0 -1.061364 0.675260 -0.712456 12 6 0 0.416458 1.922338 0.161937 13 1 0 -0.078060 2.773737 0.596179 14 6 0 1.631008 2.076051 -0.307789 15 1 0 2.191445 1.273591 -0.744485 16 1 0 2.119643 3.030855 -0.264259 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0661466 1.6383100 1.5006813 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6145923258 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.40D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.000000 0.000000 0.009250 Ang= 1.06 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.686642445 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001730261 -0.006342403 -0.006234653 2 1 -0.000198567 0.000943525 -0.001059165 3 6 -0.001322013 0.002398100 0.004940887 4 1 0.000382505 0.000728990 0.000827506 5 1 0.000095923 0.000794371 0.000684401 6 6 -0.001482429 0.001748668 0.004058766 7 1 0.001067670 0.000751789 -0.000550467 8 1 0.000455982 -0.000944403 -0.000918713 9 6 0.001759257 -0.000954045 -0.004209968 10 1 -0.000328236 0.001370727 0.000146591 11 1 -0.000823588 -0.000110797 0.001119498 12 6 -0.004470917 -0.001524543 0.007731588 13 1 0.000846153 0.000915344 0.000705457 14 6 0.001922345 -0.000674869 -0.005268786 15 1 0.000323943 0.000410840 -0.000913730 16 1 0.000041712 0.000488706 -0.001059211 ------------------------------------------------------------------- Cartesian Forces: Max 0.007731588 RMS 0.002451236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007533737 RMS 0.001480835 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.67D-03 DEPred=-2.54D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 8.4853D-01 9.4496D-01 Trust test= 1.05D+00 RLast= 3.15D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00237 0.00244 0.01259 0.01267 Eigenvalues --- 0.02680 0.02681 0.02682 0.02715 0.03802 Eigenvalues --- 0.03832 0.05247 0.05275 0.09471 0.09524 Eigenvalues --- 0.12903 0.12924 0.15232 0.16000 0.16000 Eigenvalues --- 0.16000 0.16086 0.16249 0.22000 0.22008 Eigenvalues --- 0.22835 0.26170 0.28519 0.28612 0.34828 Eigenvalues --- 0.36960 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37328 0.38149 Eigenvalues --- 0.53930 0.65386 RFO step: Lambda=-1.58002534D-03 EMin= 2.09263936D-03 Quartic linear search produced a step of 0.06515. Iteration 1 RMS(Cart)= 0.15093642 RMS(Int)= 0.00775947 Iteration 2 RMS(Cart)= 0.01168209 RMS(Int)= 0.00005362 Iteration 3 RMS(Cart)= 0.00005935 RMS(Int)= 0.00002197 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002197 ClnCor: largest displacement from symmetrization is 8.82D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03354 0.00050 0.00042 0.00224 0.00266 2.03619 R2 2.47792 0.00753 -0.00181 0.00869 0.00688 2.48480 R3 2.87376 -0.00139 -0.00288 -0.00930 -0.01219 2.86158 R4 2.02854 0.00004 0.00017 0.00053 0.00070 2.02924 R5 2.02539 0.00074 0.00065 0.00280 0.00345 2.02884 R6 2.05008 -0.00060 0.00068 0.00023 0.00090 2.05098 R7 2.05131 0.00025 0.00108 0.00296 0.00404 2.05535 R8 2.91760 -0.00177 -0.00114 -0.00704 -0.00817 2.90942 R9 2.05008 -0.00060 0.00068 0.00023 0.00090 2.05098 R10 2.05131 0.00025 0.00108 0.00296 0.00404 2.05535 R11 2.87376 -0.00139 -0.00288 -0.00930 -0.01219 2.86158 R12 2.03354 0.00050 0.00042 0.00224 0.00266 2.03619 R13 2.47792 0.00753 -0.00181 0.00869 0.00688 2.48480 R14 2.02539 0.00074 0.00065 0.00280 0.00345 2.02884 R15 2.02854 0.00004 0.00017 0.00053 0.00070 2.02924 A1 2.06856 0.00085 0.00147 0.00419 0.00560 2.07416 A2 1.99400 0.00087 -0.00189 -0.00225 -0.00419 1.98982 A3 2.22058 -0.00172 0.00043 -0.00210 -0.00173 2.21885 A4 2.10757 0.00109 0.00089 0.00815 0.00902 2.11660 A5 2.14423 0.00016 0.00062 0.00381 0.00442 2.14865 A6 2.03136 -0.00125 -0.00151 -0.01189 -0.01342 2.01794 A7 1.89575 0.00013 0.00110 0.00374 0.00483 1.90058 A8 1.88259 0.00080 0.00049 0.00833 0.00882 1.89140 A9 1.99215 -0.00002 -0.00184 0.00432 0.00246 1.99461 A10 1.87686 -0.00068 -0.00102 -0.01571 -0.01674 1.86012 A11 1.89532 0.00025 0.00130 0.00171 0.00298 1.89831 A12 1.91783 -0.00053 -0.00001 -0.00366 -0.00370 1.91412 A13 1.89532 0.00025 0.00130 0.00171 0.00298 1.89831 A14 1.91783 -0.00053 -0.00001 -0.00366 -0.00370 1.91412 A15 1.99215 -0.00002 -0.00184 0.00432 0.00246 1.99461 A16 1.87686 -0.00068 -0.00102 -0.01571 -0.01674 1.86012 A17 1.89575 0.00013 0.00110 0.00374 0.00483 1.90058 A18 1.88259 0.00080 0.00049 0.00833 0.00882 1.89140 A19 1.99400 0.00087 -0.00189 -0.00225 -0.00419 1.98982 A20 2.22058 -0.00172 0.00043 -0.00210 -0.00173 2.21885 A21 2.06856 0.00085 0.00147 0.00419 0.00560 2.07416 A22 2.14423 0.00016 0.00062 0.00381 0.00442 2.14865 A23 2.10757 0.00109 0.00089 0.00815 0.00902 2.11660 A24 2.03136 -0.00125 -0.00151 -0.01189 -0.01342 2.01794 D1 -0.00475 -0.00001 -0.00058 0.00457 0.00401 -0.00073 D2 3.12941 0.00036 -0.00176 0.01669 0.01495 -3.13882 D3 3.12688 -0.00028 0.00007 -0.01654 -0.01649 3.11038 D4 -0.02215 0.00009 -0.00111 -0.00442 -0.00556 -0.02771 D5 -0.56586 -0.00047 -0.00420 -0.14274 -0.14691 -0.71277 D6 1.46347 -0.00078 -0.00457 -0.15483 -0.15940 1.30407 D7 -2.68318 -0.00088 -0.00546 -0.15053 -0.15597 -2.83915 D8 2.58534 -0.00021 -0.00485 -0.12243 -0.12729 2.45805 D9 -1.66851 -0.00052 -0.00523 -0.13453 -0.13978 -1.80829 D10 0.46803 -0.00061 -0.00612 -0.13022 -0.13635 0.33168 D11 1.02175 -0.00084 0.00194 -0.09934 -0.09740 0.92434 D12 -1.02674 0.00014 0.00242 -0.07934 -0.07692 -1.10366 D13 3.13930 -0.00050 0.00309 -0.09043 -0.08733 3.05197 D14 -1.09580 -0.00118 0.00078 -0.10826 -0.10747 -1.20328 D15 3.13890 -0.00020 0.00126 -0.08825 -0.08699 3.05190 D16 1.02175 -0.00084 0.00194 -0.09934 -0.09740 0.92434 D17 3.13890 -0.00020 0.00126 -0.08825 -0.08699 3.05190 D18 1.09041 0.00077 0.00175 -0.06825 -0.06651 1.02390 D19 -1.02674 0.00014 0.00242 -0.07934 -0.07692 -1.10366 D20 -2.68318 -0.00088 -0.00546 -0.15053 -0.15597 -2.83915 D21 0.46803 -0.00061 -0.00612 -0.13022 -0.13635 0.33168 D22 -0.56586 -0.00047 -0.00420 -0.14274 -0.14691 -0.71277 D23 2.58534 -0.00021 -0.00485 -0.12243 -0.12729 2.45805 D24 1.46347 -0.00078 -0.00457 -0.15483 -0.15940 1.30407 D25 -1.66851 -0.00052 -0.00523 -0.13453 -0.13978 -1.80829 D26 -0.02215 0.00009 -0.00111 -0.00442 -0.00556 -0.02771 D27 3.12688 -0.00028 0.00007 -0.01654 -0.01649 3.11038 D28 3.12941 0.00036 -0.00176 0.01669 0.01495 -3.13882 D29 -0.00475 -0.00001 -0.00058 0.00457 0.00401 -0.00073 Item Value Threshold Converged? Maximum Force 0.007534 0.000450 NO RMS Force 0.001481 0.000300 NO Maximum Displacement 0.519903 0.001800 NO RMS Displacement 0.151647 0.001200 NO Predicted change in Energy=-1.065069D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.031304 -1.057869 0.490201 2 1 0 -3.809684 -1.239928 -0.232295 3 6 0 -3.334364 -0.427985 1.603917 4 1 0 -4.336095 -0.095292 1.801290 5 1 0 -2.613246 -0.208644 2.368467 6 6 0 -1.664837 -1.549115 0.060677 7 1 0 -1.774448 -2.514483 -0.423060 8 1 0 -1.276470 -0.867050 -0.692268 9 6 0 -0.650121 -1.683787 1.210714 10 1 0 -1.089153 -2.293279 1.994117 11 1 0 -0.460275 -0.706114 1.647841 12 6 0 0.676302 -2.289979 0.803062 13 1 0 1.264630 -2.653458 1.629364 14 6 0 1.167389 -2.380137 -0.413354 15 1 0 0.641941 -2.037818 -1.284777 16 1 0 2.136712 -2.805857 -0.593025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077507 0.000000 3 C 1.314901 2.063215 0.000000 4 H 2.085183 2.392230 1.073827 0.000000 5 H 2.103292 3.042856 1.073619 1.817346 0.000000 6 C 1.514280 2.186732 2.534925 3.504133 2.832355 7 H 2.129661 2.408955 3.300825 4.166803 3.716597 8 H 2.124638 2.601497 3.114510 4.021783 3.404198 9 C 2.565336 3.501732 2.989450 4.056908 2.714830 10 H 2.749537 3.669843 2.944919 3.925679 2.609349 11 H 2.841488 3.877939 2.887849 3.926656 2.324234 12 C 3.919479 4.722144 4.493755 5.562124 4.195661 13 H 4.722144 5.586815 5.109219 6.159698 4.643416 14 C 4.493755 5.109219 5.305286 6.357161 5.171762 15 H 4.195661 4.643416 5.171762 6.170742 5.223822 16 H 5.562124 6.159698 6.357161 7.414656 6.170742 6 7 8 9 10 6 C 0.000000 7 H 1.085334 0.000000 8 H 1.087643 1.741978 0.000000 9 C 1.539601 2.150205 2.163495 0.000000 10 H 2.150205 2.522163 3.047274 1.085334 0.000000 11 H 2.163495 3.047274 2.483583 1.087643 1.741978 12 C 2.565336 2.749537 2.841488 1.514280 2.129661 13 H 3.501732 3.669843 3.877939 2.186732 2.408955 14 C 2.989450 2.944919 2.887849 2.534925 3.300825 15 H 2.714830 2.609349 2.324234 2.832355 3.716597 16 H 4.056908 3.925679 3.926656 3.504133 4.166803 11 12 13 14 15 11 H 0.000000 12 C 2.124638 0.000000 13 H 2.601497 1.077507 0.000000 14 C 3.114510 1.314901 2.063215 0.000000 15 H 3.404198 2.103292 3.042856 1.073619 0.000000 16 H 4.021783 2.085183 2.392230 1.073827 1.817346 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413904 -1.915532 0.122685 2 1 0 0.143493 -2.789720 0.416159 3 6 0 -1.689821 -2.044755 -0.167662 4 1 0 -2.178982 -2.999387 -0.117618 5 1 0 -2.308827 -1.221228 -0.469809 6 6 0 0.413904 -0.649058 0.060850 7 1 0 1.092037 -0.630698 0.908049 8 1 0 1.033783 -0.687996 -0.832011 9 6 0 -0.413904 0.649058 0.060850 10 1 0 -1.092037 0.630698 0.908049 11 1 0 -1.033783 0.687996 -0.832011 12 6 0 0.413904 1.915532 0.122685 13 1 0 -0.143493 2.789720 0.416159 14 6 0 1.689821 2.044755 -0.167662 15 1 0 2.308827 1.221228 -0.469809 16 1 0 2.178982 2.999387 -0.117618 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3340023 1.6614109 1.4918090 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9971934917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.24D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000000 0.000000 0.006752 Ang= 0.77 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.687885317 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000418278 0.000108642 -0.004335651 2 1 -0.000046394 0.000853371 0.000583310 3 6 -0.000498208 0.000913569 0.003050783 4 1 -0.000000909 -0.000608228 -0.000236596 5 1 0.000056589 -0.000422970 -0.000733358 6 6 0.001034094 -0.000117214 0.001765310 7 1 -0.000262360 -0.000146577 0.000596549 8 1 -0.000468908 -0.000174065 0.000339592 9 6 -0.001089991 -0.000043236 -0.001734779 10 1 0.000050796 -0.000460709 -0.000480993 11 1 0.000226918 -0.000520560 -0.000207418 12 6 0.000892532 0.001252686 0.004076616 13 1 0.000483508 0.000401349 -0.000822060 14 6 0.000594211 -0.000637997 -0.003103219 15 1 -0.000215319 -0.000032658 0.000820055 16 1 -0.000338281 -0.000365403 0.000421860 ------------------------------------------------------------------- Cartesian Forces: Max 0.004335651 RMS 0.001234948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001808101 RMS 0.000653882 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 Update second derivatives using D2CorX and points 3 4 DE= -1.24D-03 DEPred=-1.07D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.69D-01 DXNew= 1.4270D+00 1.7075D+00 Trust test= 1.17D+00 RLast= 5.69D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.00237 0.00313 0.01266 0.01441 Eigenvalues --- 0.02681 0.02681 0.02700 0.02796 0.03750 Eigenvalues --- 0.03800 0.05234 0.05643 0.09512 0.09654 Eigenvalues --- 0.12938 0.12961 0.15958 0.15996 0.16000 Eigenvalues --- 0.16000 0.16166 0.16667 0.21973 0.22001 Eigenvalues --- 0.22716 0.26267 0.28519 0.28583 0.35089 Eigenvalues --- 0.37141 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37343 0.39794 Eigenvalues --- 0.53930 0.62368 RFO step: Lambda=-1.00482912D-03 EMin= 9.03107684D-04 Quartic linear search produced a step of 0.55484. Iteration 1 RMS(Cart)= 0.16568109 RMS(Int)= 0.01871465 Iteration 2 RMS(Cart)= 0.03506930 RMS(Int)= 0.00050739 Iteration 3 RMS(Cart)= 0.00080601 RMS(Int)= 0.00004835 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00004835 ClnCor: largest displacement from symmetrization is 2.83D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03619 -0.00050 0.00147 -0.00039 0.00108 2.03728 R2 2.48480 0.00181 0.00382 -0.00191 0.00191 2.48671 R3 2.86158 0.00062 -0.00676 -0.00281 -0.00957 2.85200 R4 2.02924 -0.00023 0.00039 -0.00016 0.00023 2.02947 R5 2.02884 -0.00057 0.00192 -0.00096 0.00095 2.02980 R6 2.05098 -0.00011 0.00050 0.00210 0.00260 2.05359 R7 2.05535 -0.00051 0.00224 0.00137 0.00361 2.05896 R8 2.90942 -0.00034 -0.00453 -0.00249 -0.00702 2.90240 R9 2.05098 -0.00011 0.00050 0.00210 0.00260 2.05359 R10 2.05535 -0.00051 0.00224 0.00137 0.00361 2.05896 R11 2.86158 0.00062 -0.00676 -0.00281 -0.00957 2.85200 R12 2.03619 -0.00050 0.00147 -0.00039 0.00108 2.03728 R13 2.48480 0.00181 0.00382 -0.00191 0.00191 2.48671 R14 2.02884 -0.00057 0.00192 -0.00096 0.00095 2.02980 R15 2.02924 -0.00023 0.00039 -0.00016 0.00023 2.02947 A1 2.07416 -0.00024 0.00311 -0.00306 -0.00006 2.07410 A2 1.98982 0.00130 -0.00232 0.00061 -0.00181 1.98801 A3 2.21885 -0.00105 -0.00096 0.00328 0.00221 2.22106 A4 2.11660 -0.00016 0.00501 0.00103 0.00601 2.12260 A5 2.14865 -0.00055 0.00245 0.00008 0.00250 2.15115 A6 2.01794 0.00072 -0.00745 -0.00106 -0.00854 2.00940 A7 1.90058 -0.00060 0.00268 -0.00164 0.00090 1.90148 A8 1.89140 -0.00066 0.00489 -0.00855 -0.00362 1.88778 A9 1.99461 0.00154 0.00137 0.01364 0.01494 2.00955 A10 1.86012 0.00040 -0.00929 -0.00184 -0.01113 1.84898 A11 1.89831 -0.00015 0.00165 0.00317 0.00471 1.90302 A12 1.91412 -0.00061 -0.00206 -0.00577 -0.00782 1.90631 A13 1.89831 -0.00015 0.00165 0.00317 0.00471 1.90302 A14 1.91412 -0.00061 -0.00206 -0.00577 -0.00782 1.90631 A15 1.99461 0.00154 0.00137 0.01364 0.01494 2.00955 A16 1.86012 0.00040 -0.00929 -0.00184 -0.01113 1.84898 A17 1.90058 -0.00060 0.00268 -0.00164 0.00090 1.90148 A18 1.89140 -0.00066 0.00489 -0.00855 -0.00362 1.88778 A19 1.98982 0.00130 -0.00232 0.00061 -0.00181 1.98801 A20 2.21885 -0.00105 -0.00096 0.00328 0.00221 2.22106 A21 2.07416 -0.00024 0.00311 -0.00306 -0.00006 2.07410 A22 2.14865 -0.00055 0.00245 0.00008 0.00250 2.15115 A23 2.11660 -0.00016 0.00501 0.00103 0.00601 2.12260 A24 2.01794 0.00072 -0.00745 -0.00106 -0.00854 2.00940 D1 -0.00073 0.00016 0.00223 -0.00210 0.00013 -0.00060 D2 -3.13882 -0.00024 0.00830 -0.02090 -0.01259 3.13178 D3 3.11038 0.00058 -0.00915 0.03342 0.02426 3.13464 D4 -0.02771 0.00018 -0.00308 0.01463 0.01153 -0.01618 D5 -0.71277 -0.00013 -0.08151 -0.12559 -0.20708 -0.91985 D6 1.30407 -0.00032 -0.08844 -0.13324 -0.22168 1.08239 D7 -2.83915 -0.00055 -0.08654 -0.13777 -0.22431 -3.06346 D8 2.45805 -0.00050 -0.07063 -0.15960 -0.23021 2.22784 D9 -1.80829 -0.00070 -0.07756 -0.16724 -0.24481 -2.05311 D10 0.33168 -0.00092 -0.07565 -0.17178 -0.24745 0.08423 D11 0.92434 0.00014 -0.05404 0.03538 -0.01864 0.90570 D12 -1.10366 0.00007 -0.04268 0.03899 -0.00366 -1.10732 D13 3.05197 0.00030 -0.04846 0.04490 -0.00348 3.04849 D14 -1.20328 -0.00003 -0.05963 0.02587 -0.03381 -1.23709 D15 3.05190 -0.00010 -0.04827 0.02948 -0.01883 3.03307 D16 0.92434 0.00014 -0.05404 0.03538 -0.01864 0.90570 D17 3.05190 -0.00010 -0.04827 0.02948 -0.01883 3.03307 D18 1.02390 -0.00016 -0.03690 0.03309 -0.00385 1.02005 D19 -1.10366 0.00007 -0.04268 0.03899 -0.00366 -1.10732 D20 -2.83915 -0.00055 -0.08654 -0.13777 -0.22431 -3.06346 D21 0.33168 -0.00092 -0.07565 -0.17178 -0.24745 0.08423 D22 -0.71277 -0.00013 -0.08151 -0.12559 -0.20708 -0.91985 D23 2.45805 -0.00050 -0.07063 -0.15960 -0.23021 2.22784 D24 1.30407 -0.00032 -0.08844 -0.13324 -0.22168 1.08239 D25 -1.80829 -0.00070 -0.07756 -0.16724 -0.24481 -2.05311 D26 -0.02771 0.00018 -0.00308 0.01463 0.01153 -0.01618 D27 3.11038 0.00058 -0.00915 0.03342 0.02426 3.13464 D28 -3.13882 -0.00024 0.00830 -0.02090 -0.01259 3.13178 D29 -0.00073 0.00016 0.00223 -0.00210 0.00013 -0.00060 Item Value Threshold Converged? Maximum Force 0.001808 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.713852 0.001800 NO RMS Displacement 0.193545 0.001200 NO Predicted change in Energy=-1.161806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001774 -0.972419 0.453879 2 1 0 -3.718356 -0.957597 -0.351445 3 6 0 -3.382392 -0.575921 1.649512 4 1 0 -4.384675 -0.239695 1.838573 5 1 0 -2.730548 -0.569824 2.503212 6 6 0 -1.632689 -1.458700 0.045387 7 1 0 -1.733588 -2.418933 -0.453326 8 1 0 -1.238050 -0.772644 -0.703424 9 6 0 -0.619355 -1.593610 1.191640 10 1 0 -1.060467 -2.189197 1.986398 11 1 0 -0.432537 -0.610616 1.622862 12 6 0 0.708557 -2.198076 0.805637 13 1 0 1.376036 -2.353848 1.637781 14 6 0 1.111081 -2.531697 -0.401961 15 1 0 0.501816 -2.415572 -1.278917 16 1 0 2.083918 -2.952445 -0.574939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078080 0.000000 3 C 1.315910 2.064552 0.000000 4 H 2.089660 2.399071 1.073948 0.000000 5 H 2.106042 3.045521 1.074124 1.812972 0.000000 6 C 1.509215 2.181419 2.532583 3.503558 2.834837 7 H 2.126904 2.466817 3.246102 4.126760 3.626879 8 H 2.118958 2.511975 3.189548 4.080078 3.542768 9 C 2.570231 3.519862 2.979885 4.053300 2.688028 10 H 2.756417 3.747896 2.847366 3.856524 2.382990 11 H 2.845768 3.849011 2.950179 3.975363 2.461206 12 C 3.923331 4.740800 4.481002 5.553668 4.166583 13 H 4.740800 5.644410 5.079744 6.139687 4.560235 14 C 4.481002 5.079744 5.312711 6.362122 5.200682 15 H 4.166583 4.560235 5.200682 6.191202 5.306550 16 H 5.553668 6.139687 6.362122 7.418002 6.191202 6 7 8 9 10 6 C 0.000000 7 H 1.086712 0.000000 8 H 1.089555 1.737346 0.000000 9 C 1.535885 2.151415 2.155931 0.000000 10 H 2.151415 2.541284 3.045209 1.086712 0.000000 11 H 2.155931 3.045209 2.467126 1.089555 1.737346 12 C 2.570231 2.756417 2.845768 1.509215 2.126904 13 H 3.519862 3.747896 3.849011 2.181419 2.466817 14 C 2.979885 2.847366 2.950179 2.532583 3.246102 15 H 2.688028 2.382990 2.461206 2.834837 3.626879 16 H 4.053300 3.856524 3.975363 3.503558 4.126760 11 12 13 14 15 11 H 0.000000 12 C 2.118958 0.000000 13 H 2.511975 1.078080 0.000000 14 C 3.189548 1.315910 2.064552 0.000000 15 H 3.542768 2.106042 3.045521 1.074124 0.000000 16 H 4.080078 2.089660 2.399071 1.073948 1.812972 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551790 -1.882461 0.034112 2 1 0 1.499385 -2.390959 0.109938 3 6 0 -0.551790 -2.598414 0.000287 4 1 0 -0.528556 -3.671147 0.045756 5 1 0 -1.532731 -2.165780 -0.065461 6 6 0 0.667869 -0.379061 -0.029465 7 1 0 1.270133 -0.035954 0.807493 8 1 0 1.227778 -0.119327 -0.927335 9 6 0 -0.667869 0.379061 -0.029465 10 1 0 -1.270133 0.035954 0.807493 11 1 0 -1.227778 0.119327 -0.927335 12 6 0 -0.551790 1.882461 0.034112 13 1 0 -1.499385 2.390959 0.109938 14 6 0 0.551790 2.598414 0.000287 15 1 0 1.532731 2.165780 -0.065461 16 1 0 0.528556 3.671147 0.045756 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3786482 1.6734121 1.4857420 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1558327674 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.02D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970437 0.000000 0.000000 -0.241353 Ang= -27.93 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.688719008 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002298289 0.000285055 -0.000880271 2 1 0.000366064 0.000658130 0.000879518 3 6 -0.000416391 -0.000042101 0.003331960 4 1 -0.000028196 -0.000276481 -0.001449978 5 1 0.000589139 0.000040012 -0.001624649 6 6 0.004693283 -0.000250399 -0.003203242 7 1 -0.001567669 -0.000315015 0.001209541 8 1 -0.000243680 -0.000592107 0.001150141 9 6 -0.003492991 0.003695791 0.002547648 10 1 0.000910803 -0.001570493 -0.000850763 11 1 -0.000295539 -0.000955700 -0.000855622 12 6 0.002088757 -0.000886511 0.000994717 13 1 0.000006097 0.000410142 -0.001082791 14 6 -0.000077879 -0.001376682 -0.003061992 15 1 -0.000255445 0.000917845 0.001442387 16 1 0.000021937 0.000258513 0.001453397 ------------------------------------------------------------------- Cartesian Forces: Max 0.004693283 RMS 0.001607624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001905281 RMS 0.000726641 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -8.34D-04 DEPred=-1.16D-03 R= 7.18D-01 TightC=F SS= 1.41D+00 RLast= 7.99D-01 DXNew= 2.4000D+00 2.3977D+00 Trust test= 7.18D-01 RLast= 7.99D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00152 0.00237 0.00398 0.01265 0.01441 Eigenvalues --- 0.02676 0.02681 0.02682 0.02870 0.03642 Eigenvalues --- 0.03784 0.05207 0.05699 0.09665 0.09779 Eigenvalues --- 0.13050 0.13063 0.16000 0.16000 0.16000 Eigenvalues --- 0.16038 0.16115 0.16459 0.21906 0.21966 Eigenvalues --- 0.22000 0.26690 0.28519 0.28605 0.35227 Eigenvalues --- 0.37101 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37338 0.39274 Eigenvalues --- 0.53930 0.61896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.84167333D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97991 0.02009 Iteration 1 RMS(Cart)= 0.05600908 RMS(Int)= 0.00143998 Iteration 2 RMS(Cart)= 0.00179950 RMS(Int)= 0.00002256 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00002252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002252 ClnCor: largest displacement from symmetrization is 6.49D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03728 -0.00089 -0.00002 -0.00144 -0.00146 2.03581 R2 2.48671 0.00011 -0.00004 0.00048 0.00044 2.48715 R3 2.85200 0.00191 0.00019 0.00353 0.00372 2.85573 R4 2.02947 -0.00032 0.00000 -0.00050 -0.00051 2.02896 R5 2.02980 -0.00093 -0.00002 -0.00193 -0.00195 2.02785 R6 2.05359 -0.00013 -0.00005 0.00073 0.00068 2.05427 R7 2.05896 -0.00125 -0.00007 -0.00162 -0.00170 2.05727 R8 2.90240 -0.00033 0.00014 -0.00256 -0.00242 2.89998 R9 2.05359 -0.00013 -0.00005 0.00073 0.00068 2.05427 R10 2.05896 -0.00125 -0.00007 -0.00162 -0.00170 2.05727 R11 2.85200 0.00191 0.00019 0.00353 0.00372 2.85573 R12 2.03728 -0.00089 -0.00002 -0.00144 -0.00146 2.03581 R13 2.48671 0.00011 -0.00004 0.00048 0.00044 2.48715 R14 2.02980 -0.00093 -0.00002 -0.00193 -0.00195 2.02785 R15 2.02947 -0.00032 0.00000 -0.00050 -0.00051 2.02896 A1 2.07410 -0.00020 0.00000 -0.00296 -0.00300 2.07111 A2 1.98801 0.00088 0.00004 0.00056 0.00056 1.98857 A3 2.22106 -0.00068 -0.00004 0.00232 0.00223 2.22330 A4 2.12260 -0.00104 -0.00012 -0.00359 -0.00378 2.11883 A5 2.15115 -0.00084 -0.00005 -0.00176 -0.00188 2.14928 A6 2.00940 0.00188 0.00017 0.00551 0.00562 2.01501 A7 1.90148 -0.00055 -0.00002 -0.00897 -0.00899 1.89250 A8 1.88778 0.00028 0.00007 0.00109 0.00116 1.88894 A9 2.00955 -0.00073 -0.00030 0.00244 0.00214 2.01170 A10 1.84898 0.00048 0.00022 0.00377 0.00399 1.85297 A11 1.90302 0.00065 -0.00009 0.00224 0.00215 1.90516 A12 1.90631 -0.00004 0.00016 -0.00043 -0.00028 1.90603 A13 1.90302 0.00065 -0.00009 0.00224 0.00215 1.90516 A14 1.90631 -0.00004 0.00016 -0.00043 -0.00028 1.90603 A15 2.00955 -0.00073 -0.00030 0.00244 0.00214 2.01170 A16 1.84898 0.00048 0.00022 0.00377 0.00399 1.85297 A17 1.90148 -0.00055 -0.00002 -0.00897 -0.00899 1.89250 A18 1.88778 0.00028 0.00007 0.00109 0.00116 1.88894 A19 1.98801 0.00088 0.00004 0.00056 0.00056 1.98857 A20 2.22106 -0.00068 -0.00004 0.00232 0.00223 2.22330 A21 2.07410 -0.00020 0.00000 -0.00296 -0.00300 2.07111 A22 2.15115 -0.00084 -0.00005 -0.00176 -0.00188 2.14928 A23 2.12260 -0.00104 -0.00012 -0.00359 -0.00378 2.11883 A24 2.00940 0.00188 0.00017 0.00551 0.00562 2.01501 D1 -0.00060 0.00001 0.00000 0.00570 0.00569 0.00509 D2 3.13178 0.00053 0.00025 0.02763 0.02788 -3.12353 D3 3.13464 -0.00010 -0.00049 -0.01133 -0.01180 3.12283 D4 -0.01618 0.00041 -0.00023 0.01060 0.01038 -0.00579 D5 -0.91985 -0.00031 0.00416 -0.08833 -0.08418 -1.00403 D6 1.08239 0.00012 0.00445 -0.08798 -0.08353 0.99886 D7 -3.06346 -0.00022 0.00451 -0.08602 -0.08152 3.13820 D8 2.22784 -0.00020 0.00463 -0.07201 -0.06737 2.16046 D9 -2.05311 0.00023 0.00492 -0.07165 -0.06672 -2.11983 D10 0.08423 -0.00011 0.00497 -0.06970 -0.06472 0.01951 D11 0.90570 0.00073 0.00037 0.09414 0.09451 1.00021 D12 -1.10732 -0.00018 0.00007 0.08865 0.08872 -1.01861 D13 3.04849 0.00001 0.00007 0.08584 0.08590 3.13439 D14 -1.23709 0.00146 0.00068 0.10244 0.10312 -1.13397 D15 3.03307 0.00055 0.00038 0.09695 0.09733 3.13040 D16 0.90570 0.00073 0.00037 0.09414 0.09451 1.00021 D17 3.03307 0.00055 0.00038 0.09695 0.09733 3.13040 D18 1.02005 -0.00036 0.00008 0.09145 0.09153 1.11158 D19 -1.10732 -0.00018 0.00007 0.08865 0.08872 -1.01861 D20 -3.06346 -0.00022 0.00451 -0.08602 -0.08152 3.13820 D21 0.08423 -0.00011 0.00497 -0.06970 -0.06472 0.01951 D22 -0.91985 -0.00031 0.00416 -0.08833 -0.08418 -1.00403 D23 2.22784 -0.00020 0.00463 -0.07201 -0.06737 2.16046 D24 1.08239 0.00012 0.00445 -0.08798 -0.08353 0.99886 D25 -2.05311 0.00023 0.00492 -0.07165 -0.06672 -2.11983 D26 -0.01618 0.00041 -0.00023 0.01060 0.01038 -0.00579 D27 3.13464 -0.00010 -0.00049 -0.01133 -0.01180 3.12283 D28 3.13178 0.00053 0.00025 0.02763 0.02788 -3.12353 D29 -0.00060 0.00001 0.00000 0.00570 0.00569 0.00509 Item Value Threshold Converged? Maximum Force 0.001905 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.187236 0.001800 NO RMS Displacement 0.056030 0.001200 NO Predicted change in Energy=-2.617291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997180 -0.947937 0.451123 2 1 0 -3.690832 -0.858516 -0.368291 3 6 0 -3.384099 -0.567554 1.650220 4 1 0 -4.369900 -0.178700 1.822771 5 1 0 -2.747512 -0.609927 2.513059 6 6 0 -1.643995 -1.489900 0.052569 7 1 0 -1.786698 -2.461022 -0.414636 8 1 0 -1.230551 -0.840855 -0.717483 9 6 0 -0.630022 -1.625483 1.196460 10 1 0 -1.048258 -2.264515 1.970048 11 1 0 -0.477910 -0.651121 1.657607 12 6 0 0.719978 -2.176589 0.799646 13 1 0 1.415850 -2.259637 1.617847 14 6 0 1.117384 -2.526868 -0.405180 15 1 0 0.489956 -2.458205 -1.273021 16 1 0 2.110764 -2.893967 -0.581870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077306 0.000000 3 C 1.316143 2.062312 0.000000 4 H 2.087463 2.392496 1.073678 0.000000 5 H 2.104320 3.042010 1.073093 1.815103 0.000000 6 C 1.511185 2.182960 2.535976 3.504771 2.836566 7 H 2.122318 2.489156 3.224987 4.109491 3.594594 8 H 2.120869 2.485001 3.212239 4.092292 3.576436 9 C 2.572554 3.522107 2.984971 4.058588 2.692313 10 H 2.799787 3.798402 2.904844 3.925000 2.433102 11 H 2.808991 3.803965 2.907400 3.924035 2.425816 12 C 3.930436 4.749383 4.489535 5.562842 4.172972 13 H 4.749383 5.655625 5.089568 6.152008 4.566895 14 C 4.489535 5.089568 5.322305 6.370867 5.208474 15 H 4.172972 4.566895 5.208474 6.196633 5.313353 16 H 5.562842 6.152008 6.370867 7.426573 6.196633 6 7 8 9 10 6 C 0.000000 7 H 1.087071 0.000000 8 H 1.088658 1.739528 0.000000 9 C 1.534603 2.152128 2.153938 0.000000 10 H 2.152128 2.504122 3.046779 1.087071 0.000000 11 H 2.153938 3.046779 2.498704 1.088658 1.739528 12 C 2.572554 2.799787 2.808991 1.511185 2.122318 13 H 3.522107 3.798402 3.803965 2.182960 2.489156 14 C 2.984971 2.904844 2.907400 2.535976 3.224987 15 H 2.692313 2.433102 2.425816 2.836566 3.594594 16 H 4.058588 3.925000 3.924035 3.504771 4.109491 11 12 13 14 15 11 H 0.000000 12 C 2.120869 0.000000 13 H 2.485001 1.077306 0.000000 14 C 3.212239 1.316143 2.062312 0.000000 15 H 3.576436 2.104320 3.042010 1.073093 0.000000 16 H 4.092292 2.087463 2.392496 1.073678 1.815103 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407627 -1.922478 0.008926 2 1 0 0.185630 -2.821713 0.005498 3 6 0 -1.719162 -2.031309 -0.007268 4 1 0 -2.200755 -2.990849 -0.018971 5 1 0 -2.378038 -1.184426 -0.021411 6 6 0 0.407627 -0.650071 0.004008 7 1 0 1.064404 -0.659318 0.870195 8 1 0 1.057443 -0.665353 -0.869308 9 6 0 -0.407627 0.650071 0.004008 10 1 0 -1.064404 0.659318 0.870195 11 1 0 -1.057443 0.665353 -0.869308 12 6 0 0.407627 1.922478 0.008926 13 1 0 -0.185630 2.821713 0.005498 14 6 0 1.719162 2.031309 -0.007268 15 1 0 2.378038 1.184426 -0.021411 16 1 0 2.200755 2.990849 -0.018971 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4109849 1.6676663 1.4810730 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0220868911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.01D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.969734 0.000000 0.000000 0.244165 Ang= 28.26 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.688956083 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000736911 0.002136667 -0.000482031 2 1 -0.000144195 -0.000783426 0.000437972 3 6 0.000320470 0.000873799 0.001683310 4 1 -0.000195262 -0.000572125 -0.000776415 5 1 0.000387972 -0.000801400 -0.000563025 6 6 0.002717053 -0.001245703 -0.002880179 7 1 -0.000335171 -0.000207884 0.000493633 8 1 -0.000414996 -0.000150157 0.001071450 9 6 -0.002567240 0.001675738 0.002798351 10 1 0.000083225 -0.000515317 -0.000356021 11 1 0.000114879 -0.000711315 -0.000907527 12 6 0.001923672 0.001269886 -0.000166173 13 1 -0.000407754 -0.000800920 -0.000136500 14 6 0.000079883 0.000275399 -0.001901981 15 1 -0.000724502 -0.000164598 0.000746837 16 1 -0.000101125 -0.000278641 0.000938300 ------------------------------------------------------------------- Cartesian Forces: Max 0.002880179 RMS 0.001134983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001835897 RMS 0.000623002 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 5 6 DE= -2.37D-04 DEPred=-2.62D-04 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 4.0325D+00 1.1589D+00 Trust test= 9.06D-01 RLast= 3.86D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00237 0.00396 0.01264 0.01627 Eigenvalues --- 0.02646 0.02681 0.02682 0.03440 0.03639 Eigenvalues --- 0.03808 0.05125 0.05202 0.09684 0.09754 Eigenvalues --- 0.12998 0.13070 0.14089 0.15998 0.16000 Eigenvalues --- 0.16000 0.16040 0.16176 0.21901 0.21978 Eigenvalues --- 0.22001 0.25325 0.28331 0.28519 0.35098 Eigenvalues --- 0.36913 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37279 0.37337 0.40340 Eigenvalues --- 0.53930 0.61896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.15811006D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90896 0.03621 0.05483 Iteration 1 RMS(Cart)= 0.01005937 RMS(Int)= 0.00009657 Iteration 2 RMS(Cart)= 0.00014554 RMS(Int)= 0.00003557 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003557 ClnCor: largest displacement from symmetrization is 3.44D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03581 -0.00031 0.00007 -0.00170 -0.00162 2.03419 R2 2.48715 0.00002 -0.00014 0.00171 0.00157 2.48872 R3 2.85573 0.00071 0.00019 0.00617 0.00636 2.86208 R4 2.02896 -0.00015 0.00003 -0.00072 -0.00068 2.02828 R5 2.02785 -0.00019 0.00012 -0.00182 -0.00169 2.02616 R6 2.05427 0.00002 -0.00020 -0.00014 -0.00034 2.05392 R7 2.05727 -0.00101 -0.00004 -0.00404 -0.00408 2.05318 R8 2.89998 -0.00037 0.00061 -0.00150 -0.00090 2.89908 R9 2.05427 0.00002 -0.00020 -0.00014 -0.00034 2.05392 R10 2.05727 -0.00101 -0.00004 -0.00404 -0.00408 2.05318 R11 2.85573 0.00071 0.00019 0.00617 0.00636 2.86208 R12 2.03581 -0.00031 0.00007 -0.00170 -0.00162 2.03419 R13 2.48715 0.00002 -0.00014 0.00171 0.00157 2.48872 R14 2.02785 -0.00019 0.00012 -0.00182 -0.00169 2.02616 R15 2.02896 -0.00015 0.00003 -0.00072 -0.00068 2.02828 A1 2.07111 0.00055 0.00028 -0.00015 0.00002 2.07113 A2 1.98857 0.00073 0.00005 0.00435 0.00429 1.99286 A3 2.22330 -0.00127 -0.00032 -0.00368 -0.00411 2.21919 A4 2.11883 -0.00055 0.00001 -0.00554 -0.00555 2.11328 A5 2.14928 -0.00063 0.00003 -0.00445 -0.00445 2.14483 A6 2.01501 0.00119 -0.00004 0.01013 0.01006 2.02507 A7 1.89250 0.00045 0.00077 -0.00548 -0.00472 1.88777 A8 1.88894 0.00049 0.00009 0.00180 0.00190 1.89084 A9 2.01170 -0.00184 -0.00101 -0.00675 -0.00778 2.00392 A10 1.85297 0.00012 0.00025 0.00858 0.00882 1.86180 A11 1.90516 0.00048 -0.00045 0.00104 0.00054 1.90571 A12 1.90603 0.00043 0.00045 0.00207 0.00252 1.90856 A13 1.90516 0.00048 -0.00045 0.00104 0.00054 1.90571 A14 1.90603 0.00043 0.00045 0.00207 0.00252 1.90856 A15 2.01170 -0.00184 -0.00101 -0.00675 -0.00778 2.00392 A16 1.85297 0.00012 0.00025 0.00858 0.00882 1.86180 A17 1.89250 0.00045 0.00077 -0.00548 -0.00472 1.88777 A18 1.88894 0.00049 0.00009 0.00180 0.00190 1.89084 A19 1.98857 0.00073 0.00005 0.00435 0.00429 1.99286 A20 2.22330 -0.00127 -0.00032 -0.00368 -0.00411 2.21919 A21 2.07111 0.00055 0.00028 -0.00015 0.00002 2.07113 A22 2.14928 -0.00063 0.00003 -0.00445 -0.00445 2.14483 A23 2.11883 -0.00055 0.00001 -0.00554 -0.00555 2.11328 A24 2.01501 0.00119 -0.00004 0.01013 0.01006 2.02507 D1 0.00509 0.00007 -0.00053 -0.00447 -0.00498 0.00011 D2 -3.12353 -0.00074 -0.00185 -0.01774 -0.01957 3.14009 D3 3.12283 0.00069 -0.00026 0.02472 0.02444 -3.13591 D4 -0.00579 -0.00012 -0.00158 0.01145 0.00986 0.00407 D5 -1.00403 -0.00002 0.01902 -0.01077 0.00827 -0.99575 D6 0.99886 0.00061 0.01976 -0.00260 0.01717 1.01603 D7 3.13820 0.00029 0.01972 -0.00318 0.01653 -3.12845 D8 2.16046 -0.00061 0.01876 -0.03875 -0.01998 2.14048 D9 -2.11983 0.00002 0.01950 -0.03058 -0.01109 -2.13093 D10 0.01951 -0.00031 0.01946 -0.03116 -0.01173 0.00778 D11 1.00021 0.00034 -0.00758 0.02356 0.01598 1.01620 D12 -1.01861 -0.00032 -0.00788 0.01159 0.00371 -1.01489 D13 3.13439 0.00000 -0.00763 0.01240 0.00477 3.13916 D14 -1.13397 0.00068 -0.00753 0.03473 0.02720 -1.10677 D15 3.13040 0.00002 -0.00783 0.02276 0.01493 -3.13786 D16 1.00021 0.00034 -0.00758 0.02356 0.01598 1.01620 D17 3.13040 0.00002 -0.00783 0.02276 0.01493 -3.13786 D18 1.11158 -0.00064 -0.00812 0.01079 0.00266 1.11424 D19 -1.01861 -0.00032 -0.00788 0.01159 0.00371 -1.01489 D20 3.13820 0.00029 0.01972 -0.00318 0.01653 -3.12845 D21 0.01951 -0.00031 0.01946 -0.03116 -0.01173 0.00778 D22 -1.00403 -0.00002 0.01902 -0.01077 0.00827 -0.99575 D23 2.16046 -0.00061 0.01876 -0.03875 -0.01998 2.14048 D24 0.99886 0.00061 0.01976 -0.00260 0.01717 1.01603 D25 -2.11983 0.00002 0.01950 -0.03058 -0.01109 -2.13093 D26 -0.00579 -0.00012 -0.00158 0.01145 0.00986 0.00407 D27 3.12283 0.00069 -0.00026 0.02472 0.02444 -3.13591 D28 -3.12353 -0.00074 -0.00185 -0.01774 -0.01957 3.14009 D29 0.00509 0.00007 -0.00053 -0.00447 -0.00498 0.00011 Item Value Threshold Converged? Maximum Force 0.001836 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.035267 0.001800 NO RMS Displacement 0.010132 0.001200 NO Predicted change in Energy=-1.253066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992471 -0.938924 0.446055 2 1 0 -3.693846 -0.863163 -0.367010 3 6 0 -3.377990 -0.568341 1.649575 4 1 0 -4.369947 -0.197363 1.823947 5 1 0 -2.736175 -0.616502 2.507109 6 6 0 -1.637225 -1.485102 0.047489 7 1 0 -1.785924 -2.459880 -0.409704 8 1 0 -1.221528 -0.840150 -0.721738 9 6 0 -0.631902 -1.616245 1.198869 10 1 0 -1.048747 -2.264840 1.964960 11 1 0 -0.484129 -0.643778 1.660331 12 6 0 0.722262 -2.165529 0.800894 13 1 0 1.415288 -2.265253 1.618519 14 6 0 1.112156 -2.523551 -0.405016 15 1 0 0.477721 -2.454210 -1.266580 16 1 0 2.099434 -2.907964 -0.576831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076448 0.000000 3 C 1.316973 2.062354 0.000000 4 H 2.084691 2.387613 1.073317 0.000000 5 H 2.101806 3.039496 1.072198 1.819780 0.000000 6 C 1.514549 2.188220 2.537202 3.504546 2.830528 7 H 2.121647 2.488271 3.217643 4.096993 3.578941 8 H 2.123614 2.497742 3.216727 4.099540 3.573462 9 C 2.568614 3.520598 2.973590 4.046842 2.671880 10 H 2.800569 3.794645 2.898784 3.914680 2.420405 11 H 2.802385 3.802699 2.894864 3.914797 2.406136 12 C 3.928067 4.749965 4.481443 5.554359 4.155893 13 H 4.749965 5.657865 5.084879 6.147139 4.554407 14 C 4.481443 5.084879 5.310895 6.358686 5.189120 15 H 4.155893 4.554407 5.189120 6.176131 5.286495 16 H 5.554359 6.147139 6.358686 7.413769 6.176131 6 7 8 9 10 6 C 0.000000 7 H 1.086890 0.000000 8 H 1.086497 1.743397 0.000000 9 C 1.534128 2.151974 2.153768 0.000000 10 H 2.151974 2.494093 3.045971 1.086890 0.000000 11 H 2.153768 3.045971 2.501314 1.086497 1.743397 12 C 2.568614 2.800569 2.802385 1.514549 2.121647 13 H 3.520598 3.794645 3.802699 2.188220 2.488271 14 C 2.973590 2.898784 2.894864 2.537202 3.217643 15 H 2.671880 2.420405 2.406136 2.830528 3.578941 16 H 4.046842 3.914680 3.914797 3.504546 4.096993 11 12 13 14 15 11 H 0.000000 12 C 2.123614 0.000000 13 H 2.497742 1.076448 0.000000 14 C 3.216727 1.316973 2.062354 0.000000 15 H 3.573462 2.101806 3.039496 1.072198 0.000000 16 H 4.099540 2.084691 2.387613 1.073317 1.819780 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410525 -1.920650 0.002413 2 1 0 0.175539 -2.823481 0.015304 3 6 0 -1.723733 -2.019938 -0.004344 4 1 0 -2.207018 -2.978265 0.002883 5 1 0 -2.372130 -1.166087 -0.015738 6 6 0 0.410525 -0.647963 0.000742 7 1 0 1.057448 -0.661005 0.874040 8 1 0 1.061074 -0.662017 -0.869353 9 6 0 -0.410525 0.647963 0.000742 10 1 0 -1.057448 0.661005 0.874040 11 1 0 -1.061074 0.662017 -0.869353 12 6 0 0.410525 1.920650 0.002413 13 1 0 -0.175539 2.823481 0.015304 14 6 0 1.723733 2.019938 -0.004344 15 1 0 2.372130 1.166087 -0.015738 16 1 0 2.207018 2.978265 0.002883 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3697085 1.6744858 1.4858345 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1367986594 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.00D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001518 Ang= 0.17 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.689062203 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000115091 -0.000128303 0.000835042 2 1 0.000036002 0.000075286 -0.000356536 3 6 0.000279006 -0.000297969 -0.000797997 4 1 0.000025574 0.000172425 0.000092817 5 1 0.000078967 -0.000000232 0.000243652 6 6 -0.000570069 -0.000088538 -0.000206961 7 1 0.000146468 0.000067243 -0.000030548 8 1 0.000095256 0.000159075 -0.000038738 9 6 0.000420943 -0.000339523 0.000288413 10 1 -0.000071783 0.000147140 -0.000010245 11 1 0.000024903 0.000185838 -0.000026893 12 6 -0.000081908 -0.000437175 -0.000727442 13 1 0.000057697 0.000193674 0.000305358 14 6 -0.000308455 0.000213438 0.000814082 15 1 -0.000090454 -0.000032741 -0.000237378 16 1 0.000072942 0.000110362 -0.000146626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835042 RMS 0.000303284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000569437 RMS 0.000176331 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 5 6 7 DE= -1.06D-04 DEPred=-1.25D-04 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 8.60D-02 DXNew= 4.0325D+00 2.5806D-01 Trust test= 8.47D-01 RLast= 8.60D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00159 0.00237 0.00423 0.01261 0.01717 Eigenvalues --- 0.02681 0.02681 0.02712 0.03621 0.03702 Eigenvalues --- 0.03892 0.04968 0.05215 0.09605 0.09750 Eigenvalues --- 0.12959 0.13014 0.14361 0.16000 0.16000 Eigenvalues --- 0.16000 0.16041 0.16227 0.21888 0.21988 Eigenvalues --- 0.22000 0.24819 0.28519 0.28545 0.34811 Eigenvalues --- 0.36985 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37266 0.37382 0.40362 Eigenvalues --- 0.53930 0.62189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.66755141D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87674 0.13400 0.01521 -0.02596 Iteration 1 RMS(Cart)= 0.00939938 RMS(Int)= 0.00005174 Iteration 2 RMS(Cart)= 0.00005940 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 ClnCor: largest displacement from symmetrization is 4.43D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03419 0.00025 0.00021 0.00035 0.00056 2.03475 R2 2.48872 -0.00057 -0.00014 -0.00101 -0.00115 2.48757 R3 2.86208 -0.00033 -0.00099 0.00012 -0.00087 2.86121 R4 2.02828 0.00005 0.00008 0.00003 0.00011 2.02839 R5 2.02616 0.00024 0.00021 0.00026 0.00047 2.02664 R6 2.05392 -0.00007 0.00012 -0.00014 -0.00002 2.05391 R7 2.05318 0.00016 0.00058 -0.00027 0.00031 2.05349 R8 2.89908 0.00021 -0.00010 0.00068 0.00058 2.89966 R9 2.05392 -0.00007 0.00012 -0.00014 -0.00002 2.05391 R10 2.05318 0.00016 0.00058 -0.00027 0.00031 2.05349 R11 2.86208 -0.00033 -0.00099 0.00012 -0.00087 2.86121 R12 2.03419 0.00025 0.00021 0.00035 0.00056 2.03475 R13 2.48872 -0.00057 -0.00014 -0.00101 -0.00115 2.48757 R14 2.02616 0.00024 0.00021 0.00026 0.00047 2.02664 R15 2.02828 0.00005 0.00008 0.00003 0.00011 2.02839 A1 2.07113 0.00035 -0.00004 0.00150 0.00146 2.07259 A2 1.99286 -0.00010 -0.00057 -0.00034 -0.00090 1.99195 A3 2.21919 -0.00024 0.00059 -0.00114 -0.00055 2.21864 A4 2.11328 0.00010 0.00080 -0.00040 0.00040 2.11368 A5 2.14483 0.00003 0.00059 -0.00043 0.00017 2.14500 A6 2.02507 -0.00013 -0.00140 0.00083 -0.00057 2.02451 A7 1.88777 0.00017 0.00051 0.00112 0.00164 1.88941 A8 1.89084 0.00006 -0.00032 -0.00053 -0.00085 1.88999 A9 2.00392 -0.00023 0.00137 -0.00199 -0.00062 2.00330 A10 1.86180 -0.00002 -0.00133 0.00181 0.00048 1.86227 A11 1.90571 0.00006 0.00008 0.00080 0.00088 1.90659 A12 1.90856 -0.00003 -0.00052 -0.00092 -0.00144 1.90712 A13 1.90571 0.00006 0.00008 0.00080 0.00088 1.90659 A14 1.90856 -0.00003 -0.00052 -0.00092 -0.00144 1.90712 A15 2.00392 -0.00023 0.00137 -0.00199 -0.00062 2.00330 A16 1.86180 -0.00002 -0.00133 0.00181 0.00048 1.86227 A17 1.88777 0.00017 0.00051 0.00112 0.00164 1.88941 A18 1.89084 0.00006 -0.00032 -0.00053 -0.00085 1.88999 A19 1.99286 -0.00010 -0.00057 -0.00034 -0.00090 1.99195 A20 2.21919 -0.00024 0.00059 -0.00114 -0.00055 2.21864 A21 2.07113 0.00035 -0.00004 0.00150 0.00146 2.07259 A22 2.14483 0.00003 0.00059 -0.00043 0.00017 2.14500 A23 2.11328 0.00010 0.00080 -0.00040 0.00040 2.11368 A24 2.02507 -0.00013 -0.00140 0.00083 -0.00057 2.02451 D1 0.00011 -0.00006 0.00068 -0.00061 0.00007 0.00018 D2 3.14009 0.00005 0.00238 0.00001 0.00239 -3.14071 D3 -3.13591 -0.00020 -0.00251 -0.00419 -0.00670 3.14057 D4 0.00407 -0.00009 -0.00080 -0.00357 -0.00438 -0.00031 D5 -0.99575 -0.00011 -0.00730 -0.00646 -0.01376 -1.00952 D6 1.01603 -0.00001 -0.00877 -0.00402 -0.01279 1.00324 D7 -3.12845 -0.00016 -0.00874 -0.00699 -0.01572 3.13902 D8 2.14048 0.00003 -0.00424 -0.00301 -0.00725 2.13323 D9 -2.13093 0.00012 -0.00570 -0.00057 -0.00628 -2.13720 D10 0.00778 -0.00003 -0.00567 -0.00354 -0.00921 -0.00143 D11 1.01620 0.00002 -0.00144 -0.00055 -0.00199 1.01421 D12 -1.01489 0.00003 0.00040 -0.00265 -0.00225 -1.01714 D13 3.13916 0.00013 0.00025 0.00014 0.00039 3.13955 D14 -1.10677 -0.00010 -0.00312 -0.00124 -0.00436 -1.11113 D15 -3.13786 -0.00009 -0.00128 -0.00334 -0.00462 3.14071 D16 1.01620 0.00002 -0.00144 -0.00055 -0.00199 1.01421 D17 -3.13786 -0.00009 -0.00128 -0.00334 -0.00462 3.14071 D18 1.11424 -0.00008 0.00056 -0.00544 -0.00488 1.10935 D19 -1.01489 0.00003 0.00040 -0.00265 -0.00225 -1.01714 D20 -3.12845 -0.00016 -0.00874 -0.00699 -0.01572 3.13902 D21 0.00778 -0.00003 -0.00567 -0.00354 -0.00921 -0.00143 D22 -0.99575 -0.00011 -0.00730 -0.00646 -0.01376 -1.00952 D23 2.14048 0.00003 -0.00424 -0.00301 -0.00725 2.13323 D24 1.01603 -0.00001 -0.00877 -0.00402 -0.01279 1.00324 D25 -2.13093 0.00012 -0.00570 -0.00057 -0.00628 -2.13720 D26 0.00407 -0.00009 -0.00080 -0.00357 -0.00438 -0.00031 D27 -3.13591 -0.00020 -0.00251 -0.00419 -0.00670 3.14057 D28 3.14009 0.00005 0.00238 0.00001 0.00239 -3.14071 D29 0.00011 -0.00006 0.00068 -0.00061 0.00007 0.00018 Item Value Threshold Converged? Maximum Force 0.000569 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.037860 0.001800 NO RMS Displacement 0.009403 0.001200 NO Predicted change in Energy=-8.657527D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991187 -0.937337 0.445328 2 1 0 -3.687186 -0.847520 -0.371311 3 6 0 -3.378815 -0.575902 1.650288 4 1 0 -4.368233 -0.197915 1.824400 5 1 0 -2.740723 -0.636536 2.510120 6 6 0 -1.636479 -1.483604 0.046805 7 1 0 -1.783801 -2.457667 -0.412331 8 1 0 -1.220132 -0.836473 -0.720470 9 6 0 -0.631512 -1.614482 1.198933 10 1 0 -1.048792 -2.261088 1.966452 11 1 0 -0.483164 -0.640679 1.657774 12 6 0 0.722286 -2.163362 0.800907 13 1 0 1.419934 -2.248447 1.616645 14 6 0 1.108176 -2.529785 -0.403104 15 1 0 0.468911 -2.472517 -1.262295 16 1 0 2.097695 -2.907483 -0.577271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076745 0.000000 3 C 1.316366 2.062942 0.000000 4 H 2.084428 2.388924 1.073377 0.000000 5 H 2.101566 3.040222 1.072450 1.819722 0.000000 6 C 1.514088 2.187424 2.535905 3.503615 2.829275 7 H 2.122443 2.493417 3.215510 4.097406 3.573925 8 H 2.122709 2.491664 3.216878 4.098129 3.576155 9 C 2.567979 3.520091 2.971539 4.044868 2.669150 10 H 2.799828 3.797951 2.892891 3.910952 2.407773 11 H 2.801466 3.798122 2.896385 3.913766 2.413107 12 C 3.926762 4.748577 4.478895 5.551928 4.152715 13 H 4.748577 5.656610 5.081980 6.144161 4.550562 14 C 4.478895 5.081980 5.307274 6.355348 5.185102 15 H 4.152715 4.550562 5.185102 6.172477 5.282395 16 H 5.551928 6.144161 6.355348 7.410668 6.172477 6 7 8 9 10 6 C 0.000000 7 H 1.086880 0.000000 8 H 1.086662 1.743830 0.000000 9 C 1.534434 2.152883 2.153110 0.000000 10 H 2.152883 2.497498 3.046053 1.086880 0.000000 11 H 2.153110 3.046053 2.497500 1.086662 1.743830 12 C 2.567979 2.799828 2.801466 1.514088 2.122443 13 H 3.520091 3.797951 3.798122 2.187424 2.493417 14 C 2.971539 2.892891 2.896385 2.535905 3.215510 15 H 2.669150 2.407773 2.413107 2.829275 3.573925 16 H 4.044868 3.910952 3.913766 3.503615 4.097406 11 12 13 14 15 11 H 0.000000 12 C 2.122709 0.000000 13 H 2.491664 1.076745 0.000000 14 C 3.216878 1.316366 2.062942 0.000000 15 H 3.576155 2.101566 3.040222 1.072450 0.000000 16 H 4.098129 2.084428 2.388924 1.073377 1.819722 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410700 -1.919945 -0.000400 2 1 0 0.175969 -2.822826 -0.002945 3 6 0 -1.723420 -2.017824 0.002284 4 1 0 -2.208062 -2.975561 0.002129 5 1 0 -2.371276 -1.163174 0.004095 6 6 0 0.410700 -0.648033 -0.001805 7 1 0 1.059572 -0.660818 0.870038 8 1 0 1.058996 -0.661743 -0.873791 9 6 0 -0.410700 0.648033 -0.001805 10 1 0 -1.059572 0.660818 0.870038 11 1 0 -1.058996 0.661743 -0.873791 12 6 0 0.410700 1.919945 -0.000400 13 1 0 -0.175969 2.822826 -0.002945 14 6 0 1.723420 2.017824 0.002284 15 1 0 2.371276 1.163174 0.004095 16 1 0 2.208062 2.975561 0.002129 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3652012 1.6764689 1.4873203 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1979289073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.99D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000171 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.689069933 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000075659 0.000108105 -0.000166244 2 1 -0.000015694 -0.000055090 -0.000040724 3 6 -0.000025659 0.000058722 0.000042010 4 1 -0.000011108 -0.000016650 0.000093412 5 1 -0.000022321 0.000004370 0.000068594 6 6 -0.000262067 -0.000150793 -0.000052336 7 1 0.000068155 0.000084786 -0.000004332 8 1 0.000054079 -0.000001584 -0.000027326 9 6 0.000122344 -0.000250274 0.000128652 10 1 -0.000002334 0.000104150 -0.000031619 11 1 -0.000040562 0.000040382 0.000019944 12 6 0.000024315 0.000178868 0.000111638 13 1 -0.000016092 -0.000036150 0.000058085 14 6 0.000050812 0.000013479 -0.000055748 15 1 0.000012415 -0.000032806 -0.000063183 16 1 -0.000011942 -0.000049513 -0.000080822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262067 RMS 0.000086576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216901 RMS 0.000056440 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -7.73D-06 DEPred=-8.66D-06 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 4.27D-02 DXNew= 4.0325D+00 1.2813D-01 Trust test= 8.93D-01 RLast= 4.27D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00166 0.00237 0.00457 0.01262 0.01779 Eigenvalues --- 0.02681 0.02681 0.02757 0.03495 0.03707 Eigenvalues --- 0.03996 0.05056 0.05217 0.09597 0.09607 Eigenvalues --- 0.12991 0.13009 0.14373 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16096 0.21752 0.21988 Eigenvalues --- 0.22000 0.24420 0.28149 0.28519 0.35044 Eigenvalues --- 0.36963 0.37133 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37325 0.39533 Eigenvalues --- 0.53930 0.65114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.63240078D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85319 0.12456 0.01237 0.01043 -0.00056 Iteration 1 RMS(Cart)= 0.00267167 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 ClnCor: largest displacement from symmetrization is 4.55D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03475 0.00004 -0.00003 0.00018 0.00015 2.03490 R2 2.48757 0.00022 0.00013 0.00013 0.00026 2.48783 R3 2.86121 0.00003 -0.00006 0.00007 0.00001 2.86123 R4 2.02839 0.00002 0.00000 0.00006 0.00006 2.02845 R5 2.02664 0.00004 -0.00001 0.00016 0.00015 2.02678 R6 2.05391 -0.00008 0.00001 -0.00021 -0.00021 2.05370 R7 2.05349 0.00004 0.00006 0.00009 0.00015 2.05364 R8 2.89966 0.00016 -0.00004 0.00063 0.00058 2.90024 R9 2.05391 -0.00008 0.00001 -0.00021 -0.00021 2.05370 R10 2.05349 0.00004 0.00006 0.00009 0.00015 2.05364 R11 2.86121 0.00003 -0.00006 0.00007 0.00001 2.86123 R12 2.03475 0.00004 -0.00003 0.00018 0.00015 2.03490 R13 2.48757 0.00022 0.00013 0.00013 0.00026 2.48783 R14 2.02664 0.00004 -0.00001 0.00016 0.00015 2.02678 R15 2.02839 0.00002 0.00000 0.00006 0.00006 2.02845 A1 2.07259 0.00005 -0.00019 0.00053 0.00034 2.07293 A2 1.99195 -0.00002 0.00003 -0.00029 -0.00026 1.99170 A3 2.21864 -0.00003 0.00015 -0.00024 -0.00008 2.21856 A4 2.11368 0.00008 0.00011 0.00040 0.00051 2.11419 A5 2.14500 0.00002 0.00009 0.00009 0.00019 2.14519 A6 2.02451 -0.00010 -0.00020 -0.00050 -0.00070 2.02381 A7 1.88941 0.00005 -0.00005 0.00087 0.00082 1.89024 A8 1.88999 0.00001 0.00007 -0.00018 -0.00011 1.88988 A9 2.00330 0.00001 0.00025 -0.00005 0.00020 2.00350 A10 1.86227 -0.00002 -0.00031 -0.00015 -0.00046 1.86181 A11 1.90659 -0.00002 -0.00016 0.00022 0.00006 1.90665 A12 1.90712 -0.00003 0.00015 -0.00072 -0.00056 1.90656 A13 1.90659 -0.00002 -0.00016 0.00022 0.00006 1.90665 A14 1.90712 -0.00003 0.00015 -0.00072 -0.00056 1.90656 A15 2.00330 0.00001 0.00025 -0.00005 0.00020 2.00350 A16 1.86227 -0.00002 -0.00031 -0.00015 -0.00046 1.86181 A17 1.88941 0.00005 -0.00005 0.00087 0.00082 1.89024 A18 1.88999 0.00001 0.00007 -0.00018 -0.00011 1.88988 A19 1.99195 -0.00002 0.00003 -0.00029 -0.00026 1.99170 A20 2.21864 -0.00003 0.00015 -0.00024 -0.00008 2.21856 A21 2.07259 0.00005 -0.00019 0.00053 0.00034 2.07293 A22 2.14500 0.00002 0.00009 0.00009 0.00019 2.14519 A23 2.11368 0.00008 0.00011 0.00040 0.00051 2.11419 A24 2.02451 -0.00010 -0.00020 -0.00050 -0.00070 2.02381 D1 0.00018 0.00001 0.00004 -0.00011 -0.00007 0.00011 D2 -3.14071 -0.00003 -0.00020 -0.00072 -0.00091 3.14156 D3 3.14057 0.00005 0.00057 0.00045 0.00102 -3.14159 D4 -0.00031 0.00000 0.00033 -0.00015 0.00018 -0.00014 D5 -1.00952 0.00003 0.00255 0.00063 0.00319 -1.00633 D6 1.00324 0.00004 0.00220 0.00082 0.00302 1.00625 D7 3.13902 0.00001 0.00262 -0.00028 0.00234 3.14136 D8 2.13323 -0.00001 0.00205 0.00009 0.00214 2.13536 D9 -2.13720 0.00000 0.00169 0.00028 0.00197 -2.13524 D10 -0.00143 -0.00002 0.00211 -0.00082 0.00129 -0.00013 D11 1.01421 0.00000 -0.00101 0.00287 0.00186 1.01607 D12 -1.01714 0.00004 -0.00063 0.00332 0.00269 -1.01445 D13 3.13955 0.00005 -0.00101 0.00413 0.00312 -3.14052 D14 -1.11113 -0.00006 -0.00100 0.00160 0.00059 -1.11053 D15 3.14071 -0.00001 -0.00063 0.00205 0.00142 -3.14106 D16 1.01421 0.00000 -0.00101 0.00287 0.00186 1.01607 D17 3.14071 -0.00001 -0.00063 0.00205 0.00142 -3.14106 D18 1.10935 0.00004 -0.00025 0.00250 0.00225 1.11161 D19 -1.01714 0.00004 -0.00063 0.00332 0.00269 -1.01445 D20 3.13902 0.00001 0.00262 -0.00028 0.00234 3.14136 D21 -0.00143 -0.00002 0.00211 -0.00082 0.00129 -0.00013 D22 -1.00952 0.00003 0.00255 0.00063 0.00319 -1.00633 D23 2.13323 -0.00001 0.00205 0.00009 0.00214 2.13536 D24 1.00324 0.00004 0.00220 0.00082 0.00302 1.00625 D25 -2.13720 0.00000 0.00169 0.00028 0.00197 -2.13524 D26 -0.00031 0.00000 0.00033 -0.00015 0.00018 -0.00014 D27 3.14057 0.00005 0.00057 0.00045 0.00102 -3.14159 D28 -3.14071 -0.00003 -0.00020 -0.00072 -0.00091 3.14156 D29 0.00018 0.00001 0.00004 -0.00011 -0.00007 0.00011 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.008145 0.001800 NO RMS Displacement 0.002672 0.001200 NO Predicted change in Energy=-8.054531D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991491 -0.937548 0.445273 2 1 0 -3.688065 -0.850003 -0.371226 3 6 0 -3.378091 -0.573139 1.649817 4 1 0 -4.367301 -0.194749 1.824439 5 1 0 -2.739553 -0.632226 2.509523 6 6 0 -1.637449 -1.485807 0.047196 7 1 0 -1.785121 -2.459774 -0.411772 8 1 0 -1.220187 -0.839448 -0.720346 9 6 0 -0.632116 -1.616797 1.199402 10 1 0 -1.049081 -2.263600 1.966772 11 1 0 -0.484926 -0.642918 1.658642 12 6 0 0.722405 -2.163681 0.801062 13 1 0 1.419124 -2.250810 1.617483 14 6 0 1.109321 -2.527184 -0.403654 15 1 0 0.470649 -2.468480 -1.263287 16 1 0 2.098860 -2.904631 -0.578456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.316502 2.063336 0.000000 4 H 2.084875 2.389910 1.073410 0.000000 5 H 2.101862 3.040694 1.072528 1.819421 0.000000 6 C 1.514095 2.187316 2.535979 3.503929 2.829539 7 H 2.122976 2.492830 3.216690 4.098614 3.575589 8 H 2.122690 2.492472 3.216387 4.098280 3.575398 9 C 2.568412 3.520464 2.971948 4.045306 2.669661 10 H 2.801130 3.798517 2.895238 3.912926 2.411152 11 H 2.800346 3.797808 2.894020 3.911672 2.409866 12 C 3.927215 4.748922 4.479317 5.552397 4.153234 13 H 4.748922 5.656908 5.082214 6.144342 4.550840 14 C 4.479317 5.082214 5.307721 6.355945 5.185682 15 H 4.153234 4.550840 5.185682 6.173303 5.283117 16 H 5.552397 6.144342 6.355945 7.411383 6.173303 6 7 8 9 10 6 C 0.000000 7 H 1.086771 0.000000 8 H 1.086742 1.743510 0.000000 9 C 1.534741 2.153117 2.153028 0.000000 10 H 2.153117 2.497542 3.045996 1.086771 0.000000 11 H 2.153028 3.045996 2.497762 1.086742 1.743510 12 C 2.568412 2.801130 2.800346 1.514095 2.122976 13 H 3.520464 3.798517 3.797808 2.187316 2.492830 14 C 2.971948 2.895238 2.894020 2.535979 3.216690 15 H 2.669661 2.411152 2.409866 2.829539 3.575589 16 H 4.045306 3.912926 3.911672 3.503929 4.098614 11 12 13 14 15 11 H 0.000000 12 C 2.122690 0.000000 13 H 2.492472 1.076824 0.000000 14 C 3.216387 1.316502 2.063336 0.000000 15 H 3.575398 2.101862 3.040694 1.072528 0.000000 16 H 4.098280 2.084875 2.389910 1.073410 1.819421 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410677 -1.920182 -0.000078 2 1 0 0.176311 -2.822953 -0.000301 3 6 0 -1.723539 -2.018016 -0.000565 4 1 0 -2.208724 -2.975515 -0.001072 5 1 0 -2.371569 -1.163397 -0.000358 6 6 0 0.410677 -0.648230 0.000663 7 1 0 1.059286 -0.661318 0.872560 8 1 0 1.059628 -0.660977 -0.870949 9 6 0 -0.410677 0.648230 0.000663 10 1 0 -1.059286 0.661318 0.872560 11 1 0 -1.059628 0.660977 -0.870949 12 6 0 0.410677 1.920182 -0.000078 13 1 0 -0.176311 2.822953 -0.000301 14 6 0 1.723539 2.018016 -0.000565 15 1 0 2.371569 1.163397 -0.000358 16 1 0 2.208724 2.975515 -0.001072 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3625635 1.6761687 1.4870267 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1798302908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.00D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.689070621 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000013164 -0.000017247 -0.000022664 2 1 0.000005586 0.000000092 0.000031327 3 6 0.000001980 -0.000016362 -0.000003502 4 1 0.000005756 0.000004596 0.000001365 5 1 -0.000001015 -0.000000002 -0.000012257 6 6 0.000010865 0.000003346 -0.000039645 7 1 -0.000010995 0.000014493 0.000018111 8 1 0.000009838 0.000002644 -0.000000887 9 6 -0.000002032 0.000022009 0.000034820 10 1 0.000015338 -0.000002025 -0.000020483 11 1 -0.000006082 0.000008137 -0.000001164 12 6 0.000002618 -0.000013024 0.000028424 13 1 -0.000007947 -0.000006870 -0.000030037 14 6 -0.000011012 -0.000009565 0.000008436 15 1 0.000002205 0.000003417 0.000011607 16 1 -0.000001939 0.000006360 -0.000003450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039645 RMS 0.000014365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030849 RMS 0.000013293 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -6.87D-07 DEPred=-8.05D-07 R= 8.53D-01 Trust test= 8.53D-01 RLast= 1.09D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00237 0.00495 0.01262 0.01764 Eigenvalues --- 0.02681 0.02681 0.02757 0.03661 0.03705 Eigenvalues --- 0.04321 0.05129 0.05217 0.09482 0.09598 Eigenvalues --- 0.13011 0.13156 0.14288 0.15930 0.16000 Eigenvalues --- 0.16000 0.16000 0.16391 0.21324 0.21988 Eigenvalues --- 0.22000 0.23657 0.27728 0.28519 0.35406 Eigenvalues --- 0.36684 0.36996 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37538 0.39329 Eigenvalues --- 0.53930 0.65519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.79873484D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85523 0.13831 0.00960 -0.00812 0.00498 Iteration 1 RMS(Cart)= 0.00062014 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 4.49D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03490 -0.00003 -0.00002 -0.00004 -0.00007 2.03484 R2 2.48783 -0.00002 -0.00003 0.00001 -0.00002 2.48781 R3 2.86123 -0.00001 0.00000 0.00000 0.00000 2.86123 R4 2.02845 0.00000 -0.00001 0.00000 -0.00001 2.02844 R5 2.02678 -0.00001 -0.00002 -0.00001 -0.00003 2.02676 R6 2.05370 -0.00002 0.00003 -0.00009 -0.00006 2.05364 R7 2.05364 0.00001 -0.00003 0.00004 0.00001 2.05366 R8 2.90024 0.00001 -0.00008 0.00017 0.00009 2.90033 R9 2.05370 -0.00002 0.00003 -0.00009 -0.00006 2.05364 R10 2.05364 0.00001 -0.00003 0.00004 0.00001 2.05366 R11 2.86123 -0.00001 0.00000 0.00000 0.00000 2.86123 R12 2.03490 -0.00003 -0.00002 -0.00004 -0.00007 2.03484 R13 2.48783 -0.00002 -0.00003 0.00001 -0.00002 2.48781 R14 2.02678 -0.00001 -0.00002 -0.00001 -0.00003 2.02676 R15 2.02845 0.00000 -0.00001 0.00000 -0.00001 2.02844 A1 2.07293 0.00000 -0.00004 0.00001 -0.00003 2.07290 A2 1.99170 0.00003 0.00005 0.00010 0.00016 1.99185 A3 2.21856 -0.00003 -0.00001 -0.00011 -0.00012 2.21843 A4 2.11419 0.00001 -0.00008 0.00012 0.00005 2.11423 A5 2.14519 -0.00001 -0.00003 -0.00003 -0.00006 2.14512 A6 2.02381 0.00000 0.00011 -0.00009 0.00002 2.02383 A7 1.89024 -0.00001 -0.00010 -0.00007 -0.00017 1.89006 A8 1.88988 0.00002 0.00002 0.00016 0.00018 1.89006 A9 2.00350 -0.00003 -0.00006 -0.00004 -0.00011 2.00340 A10 1.86181 0.00000 0.00007 0.00003 0.00010 1.86192 A11 1.90665 0.00001 -0.00002 -0.00002 -0.00004 1.90661 A12 1.90656 0.00000 0.00010 -0.00005 0.00005 1.90661 A13 1.90665 0.00001 -0.00002 -0.00002 -0.00004 1.90661 A14 1.90656 0.00000 0.00010 -0.00005 0.00005 1.90661 A15 2.00350 -0.00003 -0.00006 -0.00004 -0.00011 2.00340 A16 1.86181 0.00000 0.00007 0.00003 0.00010 1.86192 A17 1.89024 -0.00001 -0.00010 -0.00007 -0.00017 1.89006 A18 1.88988 0.00002 0.00002 0.00016 0.00018 1.89006 A19 1.99170 0.00003 0.00005 0.00010 0.00016 1.99185 A20 2.21856 -0.00003 -0.00001 -0.00011 -0.00012 2.21843 A21 2.07293 0.00000 -0.00004 0.00001 -0.00003 2.07290 A22 2.14519 -0.00001 -0.00003 -0.00003 -0.00006 2.14512 A23 2.11419 0.00001 -0.00008 0.00012 0.00005 2.11423 A24 2.02381 0.00000 0.00011 -0.00009 0.00002 2.02383 D1 0.00011 -0.00001 -0.00003 -0.00017 -0.00020 -0.00009 D2 3.14156 0.00000 -0.00008 0.00012 0.00003 -3.14159 D3 -3.14159 0.00000 0.00003 -0.00010 -0.00007 3.14153 D4 -0.00014 0.00000 -0.00002 0.00018 0.00016 0.00003 D5 -1.00633 -0.00001 0.00007 0.00010 0.00017 -1.00616 D6 1.00625 0.00000 0.00012 0.00018 0.00029 1.00655 D7 3.14136 0.00000 0.00022 0.00020 0.00043 -3.14140 D8 2.13536 -0.00001 0.00001 0.00003 0.00004 2.13541 D9 -2.13524 0.00000 0.00005 0.00011 0.00017 -2.13507 D10 -0.00013 0.00000 0.00016 0.00014 0.00030 0.00017 D11 1.01607 0.00000 -0.00068 -0.00013 -0.00081 1.01526 D12 -1.01445 -0.00001 -0.00080 -0.00013 -0.00094 -1.01539 D13 -3.14052 -0.00002 -0.00087 -0.00027 -0.00114 3.14153 D14 -1.11053 0.00002 -0.00049 0.00001 -0.00048 -1.11101 D15 -3.14106 0.00001 -0.00061 0.00001 -0.00061 3.14152 D16 1.01607 0.00000 -0.00068 -0.00013 -0.00081 1.01526 D17 -3.14106 0.00001 -0.00061 0.00001 -0.00061 3.14152 D18 1.11161 0.00000 -0.00074 0.00001 -0.00073 1.11087 D19 -1.01445 -0.00001 -0.00080 -0.00013 -0.00094 -1.01539 D20 3.14136 0.00000 0.00022 0.00020 0.00043 -3.14140 D21 -0.00013 0.00000 0.00016 0.00014 0.00030 0.00017 D22 -1.00633 -0.00001 0.00007 0.00010 0.00017 -1.00616 D23 2.13536 -0.00001 0.00001 0.00003 0.00004 2.13541 D24 1.00625 0.00000 0.00012 0.00018 0.00029 1.00655 D25 -2.13524 0.00000 0.00005 0.00011 0.00017 -2.13507 D26 -0.00014 0.00000 -0.00002 0.00018 0.00016 0.00003 D27 -3.14159 0.00000 0.00003 -0.00010 -0.00007 3.14153 D28 3.14156 0.00000 -0.00008 0.00012 0.00003 -3.14159 D29 0.00011 -0.00001 -0.00003 -0.00017 -0.00020 -0.00009 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001834 0.001800 NO RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-4.936145D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991496 -0.937717 0.445173 2 1 0 -3.688274 -0.850507 -0.371141 3 6 0 -3.378095 -0.573665 1.649813 4 1 0 -4.367430 -0.195719 1.824667 5 1 0 -2.739313 -0.632443 2.509340 6 6 0 -1.637186 -1.485245 0.046999 7 1 0 -1.784562 -2.459179 -0.412059 8 1 0 -1.220043 -0.838613 -0.720386 9 6 0 -0.631963 -1.616165 1.199371 10 1 0 -1.049133 -2.262736 1.966781 11 1 0 -0.484533 -0.642210 1.658388 12 6 0 0.722319 -2.163774 0.801212 13 1 0 1.418976 -2.251331 1.617593 14 6 0 1.109008 -2.527567 -0.403477 15 1 0 0.470350 -2.468434 -1.263071 16 1 0 2.098351 -2.905490 -0.578335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076788 0.000000 3 C 1.316491 2.063276 0.000000 4 H 2.084888 2.389890 1.073406 0.000000 5 H 2.101802 3.040600 1.072513 1.819414 0.000000 6 C 1.514096 2.187394 2.535893 3.503885 2.829325 7 H 2.122825 2.492714 3.216493 4.098464 3.575344 8 H 2.122828 2.492846 3.216400 4.098372 3.575167 9 C 2.568366 3.520480 2.971691 4.045043 2.669205 10 H 2.800668 3.798070 2.894390 3.912013 2.410173 11 H 2.800729 3.798201 2.894386 3.912019 2.410031 12 C 3.927137 4.748938 4.479059 5.552139 4.152779 13 H 4.748938 5.656975 5.082075 6.144177 4.550536 14 C 4.479059 5.082075 5.307337 6.355589 5.185130 15 H 4.152779 4.550536 5.185130 6.172801 5.282413 16 H 5.552139 6.144177 6.355589 7.411045 6.172801 6 7 8 9 10 6 C 0.000000 7 H 1.086739 0.000000 8 H 1.086748 1.743555 0.000000 9 C 1.534788 2.153106 2.153112 0.000000 10 H 2.153106 2.497664 3.046014 1.086739 0.000000 11 H 2.153112 3.046014 2.497622 1.086748 1.743555 12 C 2.568366 2.800668 2.800729 1.514096 2.122825 13 H 3.520480 3.798070 3.798201 2.187394 2.492714 14 C 2.971691 2.894390 2.894386 2.535893 3.216493 15 H 2.669205 2.410173 2.410031 2.829325 3.575344 16 H 4.045043 3.912013 3.912019 3.503885 4.098464 11 12 13 14 15 11 H 0.000000 12 C 2.122828 0.000000 13 H 2.492846 1.076788 0.000000 14 C 3.216400 1.316491 2.063276 0.000000 15 H 3.575167 2.101802 3.040600 1.072513 0.000000 16 H 4.098372 2.084888 2.389890 1.073406 1.819414 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410717 -1.920134 0.000066 2 1 0 0.176053 -2.823003 0.000253 3 6 0 -1.723586 -2.017723 -0.000073 4 1 0 -2.208991 -2.975106 -0.000085 5 1 0 -2.371394 -1.162955 -0.000264 6 6 0 0.410717 -0.648233 0.000023 7 1 0 1.059468 -0.661142 0.871778 8 1 0 1.059423 -0.661175 -0.871776 9 6 0 -0.410717 0.648233 0.000023 10 1 0 -1.059468 0.661142 0.871778 11 1 0 -1.059423 0.661175 -0.871776 12 6 0 0.410717 1.920134 0.000066 13 1 0 -0.176053 2.823003 0.000253 14 6 0 1.723586 2.017723 -0.000073 15 1 0 2.371394 1.162955 -0.000264 16 1 0 2.208991 2.975106 -0.000085 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3615723 1.6763730 1.4871718 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1847343883 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.00D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000036 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.689070667 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000002050 -0.000006284 -0.000005703 2 1 0.000000779 0.000002987 0.000002511 3 6 0.000000891 0.000008463 0.000001255 4 1 -0.000000444 -0.000003688 0.000001819 5 1 -0.000002590 -0.000000550 0.000001276 6 6 -0.000001318 0.000003595 -0.000002297 7 1 0.000001687 -0.000002469 0.000001708 8 1 0.000000224 -0.000001673 0.000003776 9 6 0.000003469 0.000002578 0.000001123 10 1 -0.000003015 -0.000001343 -0.000000983 11 1 -0.000001616 -0.000002324 -0.000003016 12 6 -0.000004749 -0.000001465 0.000007177 13 1 0.000000895 0.000001817 -0.000003426 14 6 0.000004246 0.000006283 -0.000004061 15 1 0.000001570 -0.000002379 -0.000000718 16 1 -0.000002077 -0.000003549 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008463 RMS 0.000003167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005777 RMS 0.000002027 Search for a local minimum. Step number 10 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 5 6 7 8 9 10 DE= -4.64D-08 DEPred=-4.94D-08 R= 9.39D-01 Trust test= 9.39D-01 RLast= 2.67D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.00237 0.00486 0.01262 0.01857 Eigenvalues --- 0.02681 0.02681 0.02768 0.03539 0.03705 Eigenvalues --- 0.04471 0.05092 0.05218 0.09321 0.09597 Eigenvalues --- 0.13010 0.13216 0.14348 0.15984 0.16000 Eigenvalues --- 0.16000 0.16000 0.16144 0.21515 0.21988 Eigenvalues --- 0.22000 0.23766 0.27920 0.28519 0.35110 Eigenvalues --- 0.36862 0.37012 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37459 0.39402 Eigenvalues --- 0.53930 0.65831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.53861314D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.91369 0.07527 0.01186 0.00009 -0.00091 Iteration 1 RMS(Cart)= 0.00013676 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 4.45D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03484 0.00000 0.00000 -0.00001 -0.00001 2.03483 R2 2.48781 0.00001 0.00000 0.00001 0.00001 2.48782 R3 2.86123 0.00000 0.00000 -0.00001 0.00000 2.86122 R4 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R5 2.02676 0.00000 0.00000 0.00000 0.00000 2.02675 R6 2.05364 0.00000 0.00001 0.00000 0.00000 2.05364 R7 2.05366 0.00000 -0.00001 0.00000 -0.00001 2.05365 R8 2.90033 0.00000 -0.00001 0.00000 -0.00001 2.90032 R9 2.05364 0.00000 0.00001 0.00000 0.00000 2.05364 R10 2.05366 0.00000 -0.00001 0.00000 -0.00001 2.05365 R11 2.86123 0.00000 0.00000 -0.00001 0.00000 2.86122 R12 2.03484 0.00000 0.00000 -0.00001 -0.00001 2.03483 R13 2.48781 0.00001 0.00000 0.00001 0.00001 2.48782 R14 2.02676 0.00000 0.00000 0.00000 0.00000 2.02675 R15 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 A1 2.07290 0.00000 0.00000 -0.00002 -0.00002 2.07288 A2 1.99185 0.00000 -0.00001 0.00002 0.00001 1.99186 A3 2.21843 0.00000 0.00001 0.00000 0.00001 2.21844 A4 2.11423 0.00000 -0.00001 0.00002 0.00000 2.11424 A5 2.14512 0.00000 0.00000 0.00001 0.00001 2.14513 A6 2.02383 0.00000 0.00001 -0.00003 -0.00001 2.02381 A7 1.89006 0.00000 0.00000 0.00000 0.00000 1.89007 A8 1.89006 0.00000 -0.00001 0.00003 0.00002 1.89007 A9 2.00340 0.00000 0.00000 0.00000 0.00000 2.00339 A10 1.86192 0.00000 0.00000 0.00001 0.00002 1.86193 A11 1.90661 0.00000 0.00000 -0.00002 -0.00002 1.90660 A12 1.90661 0.00000 0.00000 -0.00002 -0.00002 1.90660 A13 1.90661 0.00000 0.00000 -0.00002 -0.00002 1.90660 A14 1.90661 0.00000 0.00000 -0.00002 -0.00002 1.90660 A15 2.00340 0.00000 0.00000 0.00000 0.00000 2.00339 A16 1.86192 0.00000 0.00000 0.00001 0.00002 1.86193 A17 1.89006 0.00000 0.00000 0.00000 0.00000 1.89007 A18 1.89006 0.00000 -0.00001 0.00003 0.00002 1.89007 A19 1.99185 0.00000 -0.00001 0.00002 0.00001 1.99186 A20 2.21843 0.00000 0.00001 0.00000 0.00001 2.21844 A21 2.07290 0.00000 0.00000 -0.00002 -0.00002 2.07288 A22 2.14512 0.00000 0.00000 0.00001 0.00001 2.14513 A23 2.11423 0.00000 -0.00001 0.00002 0.00000 2.11424 A24 2.02383 0.00000 0.00001 -0.00003 -0.00001 2.02381 D1 -0.00009 0.00000 0.00001 0.00012 0.00013 0.00004 D2 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 D3 3.14153 0.00000 0.00001 0.00008 0.00009 -3.14157 D4 0.00003 0.00000 -0.00001 -0.00005 -0.00006 -0.00003 D5 -1.00616 0.00000 -0.00005 -0.00016 -0.00022 -1.00638 D6 1.00655 0.00000 -0.00005 -0.00013 -0.00019 1.00636 D7 -3.14140 0.00000 -0.00006 -0.00014 -0.00020 3.14159 D8 2.13541 0.00000 -0.00005 -0.00012 -0.00017 2.13523 D9 -2.13507 0.00000 -0.00005 -0.00009 -0.00014 -2.13521 D10 0.00017 0.00000 -0.00006 -0.00010 -0.00015 0.00001 D11 1.01526 0.00000 0.00006 -0.00002 0.00004 1.01530 D12 -1.01539 0.00000 0.00005 -0.00001 0.00004 -1.01535 D13 3.14153 0.00000 0.00007 -0.00004 0.00003 3.14156 D14 -1.11101 0.00000 0.00006 0.00000 0.00005 -1.11096 D15 3.14152 0.00000 0.00005 0.00000 0.00005 3.14157 D16 1.01526 0.00000 0.00006 -0.00002 0.00004 1.01530 D17 3.14152 0.00000 0.00005 0.00000 0.00005 3.14157 D18 1.11087 0.00000 0.00004 0.00001 0.00005 1.11092 D19 -1.01539 0.00000 0.00005 -0.00001 0.00004 -1.01535 D20 -3.14140 0.00000 -0.00006 -0.00014 -0.00020 3.14159 D21 0.00017 0.00000 -0.00006 -0.00010 -0.00015 0.00001 D22 -1.00616 0.00000 -0.00005 -0.00016 -0.00022 -1.00638 D23 2.13541 0.00000 -0.00005 -0.00012 -0.00017 2.13523 D24 1.00655 0.00000 -0.00005 -0.00013 -0.00019 1.00636 D25 -2.13507 0.00000 -0.00005 -0.00009 -0.00014 -2.13521 D26 0.00003 0.00000 -0.00001 -0.00005 -0.00006 -0.00003 D27 3.14153 0.00000 0.00001 0.00008 0.00009 -3.14157 D28 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 D29 -0.00009 0.00000 0.00001 0.00012 0.00013 0.00004 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000499 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-1.790921D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3165 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5141 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0734 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0725 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5348 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0725 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.7685 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.1247 -DE/DX = 0.0 ! ! A3 A(3,1,6) 127.1068 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.1367 -DE/DX = 0.0 ! ! A5 A(1,3,5) 122.9064 -DE/DX = 0.0 ! ! A6 A(4,3,5) 115.9569 -DE/DX = 0.0 ! ! A7 A(1,6,7) 108.2926 -DE/DX = 0.0 ! ! A8 A(1,6,8) 108.2923 -DE/DX = 0.0 ! ! A9 A(1,6,9) 114.7862 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6799 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2408 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.2408 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.2408 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.2408 -DE/DX = 0.0 ! ! A15 A(6,9,12) 114.7862 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6799 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2926 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2923 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.1247 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1068 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.7685 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.9064 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1367 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9569 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0052 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0002 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -180.0037 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0016 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -57.6488 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 57.6709 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 180.0109 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 122.3498 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -122.3305 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 0.0096 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) 58.1701 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -58.1776 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 179.9964 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -63.6562 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 179.9961 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.1701 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 179.9961 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 63.6483 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.1776 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 180.0109 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 0.0096 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.6488 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.3498 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 57.6709 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -122.3305 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.0016 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -180.0037 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 180.0002 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.0052 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991496 -0.937717 0.445173 2 1 0 -3.688274 -0.850507 -0.371141 3 6 0 -3.378095 -0.573665 1.649813 4 1 0 -4.367430 -0.195719 1.824667 5 1 0 -2.739313 -0.632443 2.509340 6 6 0 -1.637186 -1.485245 0.046999 7 1 0 -1.784562 -2.459179 -0.412059 8 1 0 -1.220043 -0.838613 -0.720386 9 6 0 -0.631963 -1.616165 1.199371 10 1 0 -1.049133 -2.262736 1.966781 11 1 0 -0.484533 -0.642210 1.658388 12 6 0 0.722319 -2.163774 0.801212 13 1 0 1.418976 -2.251331 1.617593 14 6 0 1.109008 -2.527567 -0.403477 15 1 0 0.470350 -2.468434 -1.263071 16 1 0 2.098351 -2.905490 -0.578335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076788 0.000000 3 C 1.316491 2.063276 0.000000 4 H 2.084888 2.389890 1.073406 0.000000 5 H 2.101802 3.040600 1.072513 1.819414 0.000000 6 C 1.514096 2.187394 2.535893 3.503885 2.829325 7 H 2.122825 2.492714 3.216493 4.098464 3.575344 8 H 2.122828 2.492846 3.216400 4.098372 3.575167 9 C 2.568366 3.520480 2.971691 4.045043 2.669205 10 H 2.800668 3.798070 2.894390 3.912013 2.410173 11 H 2.800729 3.798201 2.894386 3.912019 2.410031 12 C 3.927137 4.748938 4.479059 5.552139 4.152779 13 H 4.748938 5.656975 5.082075 6.144177 4.550536 14 C 4.479059 5.082075 5.307337 6.355589 5.185130 15 H 4.152779 4.550536 5.185130 6.172801 5.282413 16 H 5.552139 6.144177 6.355589 7.411045 6.172801 6 7 8 9 10 6 C 0.000000 7 H 1.086739 0.000000 8 H 1.086748 1.743555 0.000000 9 C 1.534788 2.153106 2.153112 0.000000 10 H 2.153106 2.497664 3.046014 1.086739 0.000000 11 H 2.153112 3.046014 2.497622 1.086748 1.743555 12 C 2.568366 2.800668 2.800729 1.514096 2.122825 13 H 3.520480 3.798070 3.798201 2.187394 2.492714 14 C 2.971691 2.894390 2.894386 2.535893 3.216493 15 H 2.669205 2.410173 2.410031 2.829325 3.575344 16 H 4.045043 3.912013 3.912019 3.503885 4.098464 11 12 13 14 15 11 H 0.000000 12 C 2.122828 0.000000 13 H 2.492846 1.076788 0.000000 14 C 3.216400 1.316491 2.063276 0.000000 15 H 3.575167 2.101802 3.040600 1.072513 0.000000 16 H 4.098372 2.084888 2.389890 1.073406 1.819414 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410717 -1.920134 0.000066 2 1 0 0.176053 -2.823003 0.000253 3 6 0 -1.723586 -2.017723 -0.000073 4 1 0 -2.208991 -2.975106 -0.000085 5 1 0 -2.371394 -1.162955 -0.000264 6 6 0 0.410717 -0.648233 0.000023 7 1 0 1.059468 -0.661142 0.871778 8 1 0 1.059423 -0.661175 -0.871776 9 6 0 -0.410717 0.648233 0.000023 10 1 0 -1.059468 0.661142 0.871778 11 1 0 -1.059423 0.661175 -0.871776 12 6 0 0.410717 1.920134 0.000066 13 1 0 -0.176053 2.823003 0.000253 14 6 0 1.723586 2.017723 -0.000073 15 1 0 2.371394 1.162955 -0.000264 16 1 0 2.208991 2.975106 -0.000085 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3615723 1.6763730 1.4871718 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97104 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57908 -0.57493 -0.51286 -0.49860 -0.48697 Alpha occ. eigenvalues -- -0.45706 -0.36701 -0.35811 Alpha virt. eigenvalues -- 0.19332 0.19658 0.27679 0.28661 0.30996 Alpha virt. eigenvalues -- 0.32067 0.33540 0.34754 0.36335 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40718 0.40768 0.52210 0.52840 Alpha virt. eigenvalues -- 0.58769 0.63456 0.89156 0.89316 0.92651 Alpha virt. eigenvalues -- 0.95010 0.98936 0.99537 1.06351 1.08499 Alpha virt. eigenvalues -- 1.08906 1.09257 1.11361 1.12394 1.12933 Alpha virt. eigenvalues -- 1.19936 1.26698 1.27502 1.32669 1.34246 Alpha virt. eigenvalues -- 1.35923 1.39652 1.39911 1.43164 1.46119 Alpha virt. eigenvalues -- 1.48548 1.51031 1.51821 1.63342 1.65238 Alpha virt. eigenvalues -- 1.73448 1.75683 2.00390 2.02911 2.21540 Alpha virt. eigenvalues -- 2.71088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.232694 0.404359 0.547284 -0.051214 -0.051210 0.277198 2 H 0.404359 0.462465 -0.044727 -0.002737 0.002247 -0.042504 3 C 0.547284 -0.044727 5.208949 0.397390 0.399107 -0.070123 4 H -0.051214 -0.002737 0.397390 0.465043 -0.022281 0.002532 5 H -0.051210 0.002247 0.399107 -0.022281 0.465836 -0.002793 6 C 0.277198 -0.042504 -0.070123 0.002532 -0.002793 5.433068 7 H -0.048086 -0.000715 0.000964 -0.000051 0.000052 0.384248 8 H -0.048087 -0.000714 0.000962 -0.000051 0.000052 0.384246 9 C -0.068929 0.002377 -0.005777 0.000057 0.000772 0.253792 10 H -0.000252 -0.000004 0.000898 -0.000017 0.000414 -0.043992 11 H -0.000252 -0.000004 0.000897 -0.000017 0.000415 -0.043991 12 C 0.003223 -0.000038 0.000026 0.000000 0.000024 -0.068929 13 H -0.000038 0.000000 0.000003 0.000000 0.000004 0.002377 14 C 0.000026 0.000003 -0.000006 0.000000 -0.000001 -0.005777 15 H 0.000024 0.000004 -0.000001 0.000000 0.000000 0.000772 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000057 7 8 9 10 11 12 1 C -0.048086 -0.048087 -0.068929 -0.000252 -0.000252 0.003223 2 H -0.000715 -0.000714 0.002377 -0.000004 -0.000004 -0.000038 3 C 0.000964 0.000962 -0.005777 0.000898 0.000897 0.000026 4 H -0.000051 -0.000051 0.000057 -0.000017 -0.000017 0.000000 5 H 0.000052 0.000052 0.000772 0.000414 0.000415 0.000024 6 C 0.384248 0.384246 0.253792 -0.043992 -0.043991 -0.068929 7 H 0.508627 -0.029543 -0.043992 -0.002966 0.003388 -0.000252 8 H -0.029543 0.508630 -0.043991 0.003388 -0.002966 -0.000252 9 C -0.043992 -0.043991 5.433068 0.384248 0.384246 0.277198 10 H -0.002966 0.003388 0.384248 0.508627 -0.029543 -0.048086 11 H 0.003388 -0.002966 0.384246 -0.029543 0.508630 -0.048087 12 C -0.000252 -0.000252 0.277198 -0.048086 -0.048087 5.232694 13 H -0.000004 -0.000004 -0.042504 -0.000715 -0.000714 0.404359 14 C 0.000898 0.000897 -0.070123 0.000964 0.000962 0.547284 15 H 0.000414 0.000415 -0.002793 0.000052 0.000052 -0.051210 16 H -0.000017 -0.000017 0.002532 -0.000051 -0.000051 -0.051214 13 14 15 16 1 C -0.000038 0.000026 0.000024 0.000000 2 H 0.000000 0.000003 0.000004 0.000000 3 C 0.000003 -0.000006 -0.000001 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000004 -0.000001 0.000000 0.000000 6 C 0.002377 -0.005777 0.000772 0.000057 7 H -0.000004 0.000898 0.000414 -0.000017 8 H -0.000004 0.000897 0.000415 -0.000017 9 C -0.042504 -0.070123 -0.002793 0.002532 10 H -0.000715 0.000964 0.000052 -0.000051 11 H -0.000714 0.000962 0.000052 -0.000051 12 C 0.404359 0.547284 -0.051210 -0.051214 13 H 0.462465 -0.044727 0.002247 -0.002737 14 C -0.044727 5.208949 0.399107 0.397390 15 H 0.002247 0.399107 0.465836 -0.022281 16 H -0.002737 0.397390 -0.022281 0.465043 Mulliken charges: 1 1 C -0.196740 2 H 0.219990 3 C -0.435845 4 H 0.211347 5 H 0.207362 6 C -0.460181 7 H 0.227034 8 H 0.227033 9 C -0.460181 10 H 0.227034 11 H 0.227033 12 C -0.196740 13 H 0.219990 14 C -0.435845 15 H 0.207362 16 H 0.211347 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023250 3 C -0.017136 6 C -0.006114 9 C -0.006114 12 C 0.023250 14 C -0.017136 Electronic spatial extent (au): = 817.1250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8807 YY= -37.3698 ZZ= -42.4110 XY= -1.2250 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0065 YY= 1.5173 ZZ= -3.5238 XY= -1.2250 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0025 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0021 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -341.2051 YYYY= -667.1730 ZZZZ= -56.7001 XXXY= -147.3864 XXXZ= 0.0000 YYYX= -147.6181 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -165.5206 XXZZ= -75.1799 YYZZ= -147.1506 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -64.0383 N-N= 2.171847343883D+02 E-N=-9.725155501417D+02 KE= 2.312755157476D+02 Symmetry A KE= 1.169602228722D+02 Symmetry B KE= 1.143152928754D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RHF|3-21G|C6H10|DSB113|01-Mar-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-2.9914963647,-0.9377168832,0.4451729999|H,-3.68827 40046,-0.8505073229,-0.371141072|C,-3.3780949862,-0.5736646691,1.64981 28875|H,-4.3674297188,-0.1957193882,1.8246673564|H,-2.7393134623,-0.63 24431704,2.5093399917|C,-1.6371859919,-1.4852447905,0.0469988155|H,-1. 7845615765,-2.4591794927,-0.4120587642|H,-1.2200425067,-0.8386132308,- 0.7203859236|C,-0.6319630166,-1.6161651393,1.1993713104|H,-1.049132711 1,-2.2627358597,1.9667812255|H,-0.4845329823,-0.6422102136,1.658388289 3|C,0.7223193041,-2.1637735691,0.8012124479|H,1.4189756302,-2.25133135 63,1.617592781|C,1.109008049,-2.5275670875,-0.4034766647|H,0.470350220 8,-2.4684335226,-1.263071331|H,2.0983507083,-2.9054896155,-0.578335463 1||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6890707|RMSD=8.512e-009| RMSF=3.167e-006|Dipole=0.0000101,0.0000289,-0.0000055|Quadrupole=0.375 2179,-2.2094939,1.8342759,-0.8792321,0.8628531,0.5469447|PG=C02 [X(C6H 10)]||@ Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 01 13:37:57 2016.