Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2072. 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 08-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\63 1anti2.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- 631anti2 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.19808 -5.23071 -0.67624 H 3.55472 -6.23953 -0.67623 H 3.55477 -4.72633 -1.5499 C 3.71142 -4.50476 0.58116 H 3.35479 -3.49594 0.58115 C 3.19805 -5.2307 1.83857 H 2.12805 -5.23049 1.83865 H 3.55453 -6.23957 1.83848 C 3.71162 -4.5049 3.09597 H 3.35515 -3.49603 3.09606 H 4.78162 -4.5051 3.09589 C 3.19826 -5.23084 4.35338 H 3.83892 -6.07656 4.21481 C 3.41965 -4.6441 5.7599 H 3.19186 -5.38653 6.49598 H 4.44057 -4.34087 5.86322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 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) 1.54 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 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) 109.4713 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) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 93.8561 estimate D2E/DX2 ! ! A20 A(9,12,14) 121.2122 estimate D2E/DX2 ! ! A21 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A22 A(12,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(12,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 59.9999 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -60.011 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 59.989 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 179.989 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 59.989 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 179.989 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -60.011 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 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) 71.339 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -173.1 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -168.6611 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -53.1 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -48.661 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 66.9 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -167.4236 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -47.4236 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -60.1086 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 59.8914 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.198081 -5.230714 -0.676244 2 1 0 3.554718 -6.239530 -0.676233 3 1 0 3.554771 -4.726328 -1.549895 4 6 0 3.711423 -4.504757 0.581161 5 1 0 3.354788 -3.495941 0.581150 6 6 0 3.198054 -5.230695 1.838566 7 1 0 2.128054 -5.230495 1.838652 8 1 0 3.554532 -6.239568 1.838480 9 6 0 3.711624 -4.504899 3.095970 10 1 0 3.355147 -3.496027 3.096055 11 1 0 4.781624 -4.505100 3.095885 12 6 0 3.198255 -5.230837 4.353375 13 1 0 3.838920 -6.076561 4.214812 14 6 0 3.419654 -4.644102 5.759904 15 1 0 3.191863 -5.386534 6.495979 16 1 0 4.440574 -4.340873 5.863223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 C 2.514810 2.732978 3.444315 1.540000 2.148263 7 H 2.733067 3.062379 3.711058 2.148263 2.468777 8 H 2.732888 2.514713 3.710927 2.148263 3.024610 9 C 3.875582 4.154887 4.653784 2.514809 2.733066 10 H 4.155003 4.668704 4.810234 2.732977 2.514905 11 H 4.154886 4.329252 4.810134 2.732977 3.062378 12 C 5.029619 5.142129 5.935506 3.875581 4.155003 13 H 5.004853 4.902005 5.927539 3.961091 4.483022 14 C 6.466623 6.632307 7.311511 5.188827 5.304901 15 H 7.173918 7.231866 8.081068 6.002711 6.211770 16 H 6.715670 6.866886 7.475797 5.334669 5.458309 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 2.732977 2.732978 1.540000 2.148263 13 H 2.602449 3.047790 2.398833 1.933425 2.853912 14 C 3.971158 4.169929 4.235714 2.683499 2.901436 15 H 4.660023 4.779826 4.748841 3.550702 3.893605 16 H 4.305055 4.726135 4.537473 2.866349 3.090167 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.147133 1.070000 0.000000 14 C 2.995210 1.540000 2.148263 0.000000 15 H 3.855503 2.148263 2.469523 1.070000 0.000000 16 H 2.793106 2.148263 2.468169 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.178253 -0.274621 -0.091527 2 1 0 3.202624 -1.087889 0.603384 3 1 0 4.028857 0.355021 0.066342 4 6 0 1.889347 0.541596 0.118499 5 1 0 1.864977 1.354865 -0.576411 6 6 0 0.665113 -0.364618 -0.108716 7 1 0 0.685574 -0.747951 -1.107484 8 1 0 0.689585 -1.177992 0.586067 9 6 0 -0.623792 0.451532 0.101580 10 1 0 -0.648263 1.264906 -0.593203 11 1 0 -0.644254 0.834865 1.100348 12 6 0 -1.848026 -0.454682 -0.125635 13 1 0 -1.695678 -1.009044 0.776791 14 6 0 -3.276039 0.121682 -0.139151 15 1 0 -3.984264 -0.678902 -0.090344 16 1 0 -3.408287 0.766783 0.704208 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0390988 1.2260512 1.1830409 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 205.9946126353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.57D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.375011501 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.21194 -10.21069 -10.20052 -10.19673 -10.18342 Alpha occ. eigenvalues -- -10.17808 -0.80678 -0.75105 -0.69614 -0.63202 Alpha occ. eigenvalues -- -0.56836 -0.55339 -0.47445 -0.43877 -0.42230 Alpha occ. eigenvalues -- -0.39752 -0.38424 -0.37897 -0.35093 -0.33582 Alpha occ. eigenvalues -- -0.30603 -0.25040 -0.20484 Alpha virt. eigenvalues -- -0.10519 -0.06860 0.09649 0.11883 0.13409 Alpha virt. eigenvalues -- 0.14691 0.16288 0.18103 0.18425 0.18974 Alpha virt. eigenvalues -- 0.20411 0.21103 0.22429 0.24330 0.25182 Alpha virt. eigenvalues -- 0.28104 0.30107 0.48623 0.51084 0.51558 Alpha virt. eigenvalues -- 0.56468 0.56578 0.58313 0.58653 0.58776 Alpha virt. eigenvalues -- 0.62341 0.62983 0.64584 0.68327 0.70478 Alpha virt. eigenvalues -- 0.72417 0.76894 0.78638 0.80235 0.86301 Alpha virt. eigenvalues -- 0.87533 0.89115 0.91265 0.92533 0.94609 Alpha virt. eigenvalues -- 0.95542 0.96323 0.96683 0.98221 0.99189 Alpha virt. eigenvalues -- 1.04134 1.10836 1.15091 1.21444 1.32307 Alpha virt. eigenvalues -- 1.40061 1.44106 1.53697 1.61287 1.66348 Alpha virt. eigenvalues -- 1.70506 1.80510 1.83098 1.85175 1.87000 Alpha virt. eigenvalues -- 1.90879 1.93923 1.97293 1.98691 2.03142 Alpha virt. eigenvalues -- 2.04663 2.08799 2.13985 2.15801 2.19305 Alpha virt. eigenvalues -- 2.25499 2.27018 2.34724 2.39367 2.41432 Alpha virt. eigenvalues -- 2.43882 2.54633 2.58323 2.64503 2.74937 Alpha virt. eigenvalues -- 2.82423 4.05520 4.09320 4.22681 4.27898 Alpha virt. eigenvalues -- 4.36763 4.53219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.190190 0.364994 0.352930 0.533665 -0.043020 -0.050616 2 H 0.364994 0.568066 -0.047159 -0.039204 0.005030 -0.007886 3 H 0.352930 -0.047159 0.575793 -0.030671 -0.005126 0.004275 4 C 0.533665 -0.039204 -0.030671 5.069337 0.361178 0.359623 5 H -0.043020 0.005030 -0.005126 0.361178 0.583266 -0.058182 6 C -0.050616 -0.007886 0.004275 0.359623 -0.058182 5.037409 7 H -0.010544 0.000487 0.000206 -0.031965 -0.001443 0.387635 8 H -0.004182 0.004280 -0.000052 -0.038717 0.005730 0.370282 9 C 0.004198 0.000019 -0.000202 -0.047453 -0.002746 0.361383 10 H 0.000053 0.000004 0.000003 -0.002830 0.004964 -0.043533 11 H 0.000203 0.000015 0.000006 0.002211 -0.000487 -0.040114 12 C -0.000131 0.000001 0.000002 0.004464 -0.000047 -0.040260 13 H 0.000006 -0.000005 0.000000 0.000261 0.000015 -0.009189 14 C 0.000001 0.000000 0.000000 -0.000129 0.000002 0.003291 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000146 16 H 0.000000 0.000000 0.000000 0.000005 0.000000 0.000073 7 8 9 10 11 12 1 C -0.010544 -0.004182 0.004198 0.000053 0.000203 -0.000131 2 H 0.000487 0.004280 0.000019 0.000004 0.000015 0.000001 3 H 0.000206 -0.000052 -0.000202 0.000003 0.000006 0.000002 4 C -0.031965 -0.038717 -0.047453 -0.002830 0.002211 0.004464 5 H -0.001443 0.005730 -0.002746 0.004964 -0.000487 -0.000047 6 C 0.387635 0.370282 0.361383 -0.043533 -0.040114 -0.040260 7 H 0.552700 -0.033119 -0.046523 -0.003901 0.006150 0.002872 8 H -0.033119 0.589051 -0.038861 0.005816 -0.004790 -0.003072 9 C -0.046523 -0.038861 5.145560 0.371475 0.356501 0.344159 10 H -0.003901 0.005816 0.371475 0.578065 -0.027613 -0.036556 11 H 0.006150 -0.004790 0.356501 -0.027613 0.587083 -0.035450 12 C 0.002872 -0.003072 0.344159 -0.036556 -0.035450 5.158309 13 H 0.000380 0.006914 -0.090106 0.008452 0.002579 0.363356 14 C 0.000051 -0.000018 -0.038717 -0.003114 -0.002687 0.461107 15 H -0.000011 0.000001 0.004553 -0.000026 -0.000263 -0.040900 16 H 0.000011 0.000009 -0.006453 0.001374 0.001195 -0.037361 13 14 15 16 1 C 0.000006 0.000001 0.000000 0.000000 2 H -0.000005 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000261 -0.000129 0.000001 0.000005 5 H 0.000015 0.000002 0.000000 0.000000 6 C -0.009189 0.003291 -0.000146 0.000073 7 H 0.000380 0.000051 -0.000011 0.000011 8 H 0.006914 -0.000018 0.000001 0.000009 9 C -0.090106 -0.038717 0.004553 -0.006453 10 H 0.008452 -0.003114 -0.000026 0.001374 11 H 0.002579 -0.002687 -0.000263 0.001195 12 C 0.363356 0.461107 -0.040900 -0.037361 13 H 0.596848 -0.049519 -0.003441 0.009211 14 C -0.049519 5.246963 0.365781 0.368260 15 H -0.003441 0.365781 0.577580 -0.052291 16 H 0.009211 0.368260 -0.052291 0.542039 Mulliken charges: 1 1 C -0.337747 2 H 0.151357 3 H 0.149994 4 C -0.139777 5 H 0.150866 6 C -0.274043 7 H 0.177013 8 H 0.140728 9 C -0.316786 10 H 0.147366 11 H 0.155461 12 C -0.140492 13 H 0.164238 14 C -0.351270 15 H 0.149161 16 H 0.173930 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036395 4 C 0.011089 6 C 0.043698 9 C -0.013959 12 C 0.023746 14 C -0.028179 Electronic spatial extent (au): = 996.9096 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1386 Y= -0.0003 Z= 1.2430 Tot= 1.2507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9585 YY= -38.9359 ZZ= -38.7984 XY= 0.6427 XZ= -2.7298 YZ= -0.8940 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3942 YY= 0.6284 ZZ= 0.7658 XY= 0.6427 XZ= -2.7298 YZ= -0.8940 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7904 YYY= 0.7099 ZZZ= 2.4784 XYY= 2.3096 XXY= -2.8175 XXZ= 14.1273 XZZ= -1.6168 YZZ= -0.1200 YYZ= 1.0215 XYZ= -3.7385 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1231.1917 YYYY= -114.9141 ZZZZ= -64.1576 XXXY= 25.8536 XXXZ= -20.6378 YYYX= 0.1606 YYYZ= -3.1426 ZZZX= -7.1534 ZZZY= -0.7029 XXYY= -225.0517 XXZZ= -224.7392 YYZZ= -27.8037 XXYZ= -0.3176 YYXZ= -3.0895 ZZXY= -1.9743 N-N= 2.059946126353D+02 E-N=-9.533950211666D+02 KE= 2.319340828485D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.100832840 0.060217090 0.085277763 2 1 -0.015359055 -0.024960219 -0.001373458 3 1 -0.014772574 0.010385492 -0.022727727 4 6 -0.115678713 -0.077942291 -0.076664645 5 1 0.017518593 0.026835678 -0.000832305 6 6 0.044664519 0.029664643 0.006173503 7 1 -0.016295230 -0.000348219 -0.000773091 8 1 0.002293302 -0.019520960 0.000688147 9 6 -0.041858662 -0.006236203 0.017953688 10 1 -0.001201517 0.020676410 -0.003686998 11 1 0.021821241 0.001322290 0.000485568 12 6 0.071581313 0.073584661 0.063521679 13 1 -0.036042281 -0.059588339 0.015339315 14 6 -0.012997668 -0.074061165 -0.097898079 15 1 -0.006328622 -0.009031637 0.012432523 16 1 0.001822515 0.049002768 0.002084119 ------------------------------------------------------------------- Cartesian Forces: Max 0.115678713 RMS 0.044091024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.095028513 RMS 0.023279505 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 0.00237 0.00237 Eigenvalues --- 0.02790 0.02957 0.04356 0.04356 0.05087 Eigenvalues --- 0.05087 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.11123 0.11886 0.12376 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.23462 0.24016 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 RFO step: Lambda=-1.29347331D-01 EMin= 2.36824028D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.06345172 RMS(Int)= 0.00566292 Iteration 2 RMS(Cart)= 0.00593679 RMS(Int)= 0.00168808 Iteration 3 RMS(Cart)= 0.00003783 RMS(Int)= 0.00168765 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00168765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01842 0.00000 0.02253 0.02253 2.04454 R2 2.02201 0.01853 0.00000 0.02266 0.02266 2.04467 R3 2.91018 -0.09503 0.00000 -0.14067 -0.14067 2.76951 R4 2.02201 0.01946 0.00000 0.02380 0.02380 2.04581 R5 2.91018 0.00158 0.00000 0.00235 0.00235 2.91252 R6 2.02201 0.01629 0.00000 0.01993 0.01993 2.04194 R7 2.02201 0.01917 0.00000 0.02345 0.02345 2.04546 R8 2.91018 0.00526 0.00000 0.00778 0.00778 2.91796 R9 2.02201 0.01990 0.00000 0.02434 0.02434 2.04635 R10 2.02201 0.02182 0.00000 0.02669 0.02669 2.04870 R11 2.91018 -0.00024 0.00000 -0.00036 -0.00036 2.90982 R12 2.02201 0.02353 0.00000 0.02878 0.02878 2.05079 R13 2.91018 -0.09165 0.00000 -0.13567 -0.13567 2.77450 R14 2.02201 0.01616 0.00000 0.01977 0.01977 2.04178 R15 2.02201 0.01583 0.00000 0.01936 0.01936 2.04137 A1 1.91063 0.00131 0.00000 0.02676 0.02072 1.93136 A2 1.91063 0.02611 0.00000 0.06735 0.06361 1.97424 A3 1.91063 0.02728 0.00000 0.06985 0.06611 1.97674 A4 1.91063 -0.00490 0.00000 0.01476 0.01078 1.92142 A5 1.91063 0.04728 0.00000 0.08920 0.08661 1.99724 A6 1.91063 0.00084 0.00000 0.02665 0.02343 1.93406 A7 1.91063 -0.00519 0.00000 -0.01021 -0.01021 1.90042 A8 1.91063 -0.00203 0.00000 -0.00107 -0.00111 1.90952 A9 1.91063 0.01291 0.00000 0.02400 0.02398 1.93462 A10 1.91063 0.00027 0.00000 -0.00386 -0.00391 1.90672 A11 1.91063 -0.00247 0.00000 -0.00382 -0.00379 1.90684 A12 1.91063 -0.00349 0.00000 -0.00504 -0.00511 1.90553 A13 1.91063 -0.00284 0.00000 -0.00490 -0.00499 1.90565 A14 1.91063 -0.00086 0.00000 -0.00225 -0.00225 1.90838 A15 1.91063 0.00568 0.00000 0.01123 0.01121 1.92184 A16 1.91063 -0.00124 0.00000 -0.00625 -0.00625 1.90438 A17 1.91063 0.00242 0.00000 0.00909 0.00908 1.91972 A18 1.91063 -0.00316 0.00000 -0.00692 -0.00690 1.90374 A19 1.63810 0.03807 0.00000 0.10859 0.10793 1.74602 A20 2.11555 -0.02245 0.00000 -0.02685 -0.02725 2.08830 A21 1.91063 0.00510 0.00000 0.03224 0.03152 1.94216 A22 1.91063 0.00764 0.00000 0.02945 0.02593 1.93656 A23 1.91063 0.03754 0.00000 0.09287 0.08949 2.00012 A24 1.91063 0.00834 0.00000 0.04417 0.03859 1.94922 D1 3.14159 0.00414 0.00000 0.01247 0.01418 -3.12741 D2 -1.04720 0.03112 0.00000 0.10878 0.11143 -0.93577 D3 1.04720 -0.03016 0.00000 -0.10433 -0.10698 0.94022 D4 3.14159 -0.00318 0.00000 -0.00801 -0.00972 3.13187 D5 -1.04739 -0.01079 0.00000 -0.04400 -0.04483 -1.09222 D6 1.04701 -0.01488 0.00000 -0.05564 -0.05644 0.99056 D7 3.14140 -0.01250 0.00000 -0.04777 -0.04852 3.09288 D8 1.04701 0.01267 0.00000 0.04503 0.04578 1.09279 D9 3.14140 0.00858 0.00000 0.03339 0.03417 -3.10761 D10 -1.04739 0.01097 0.00000 0.04126 0.04209 -1.00530 D11 1.04720 -0.00392 0.00000 -0.01255 -0.01253 1.03467 D12 -1.04720 -0.00014 0.00000 -0.00052 -0.00052 -1.04772 D13 3.14159 0.00078 0.00000 0.00246 0.00246 -3.13914 D14 -1.04720 -0.00395 0.00000 -0.01241 -0.01239 -1.05959 D15 3.14159 -0.00017 0.00000 -0.00038 -0.00038 3.14121 D16 1.04720 0.00074 0.00000 0.00260 0.00260 1.04979 D17 3.14159 -0.00064 0.00000 -0.00225 -0.00224 3.13935 D18 1.04720 0.00314 0.00000 0.00978 0.00977 1.05697 D19 -1.04720 0.00406 0.00000 0.01276 0.01275 -1.03445 D20 1.24510 -0.01240 0.00000 -0.05359 -0.05376 1.19134 D21 -3.02116 0.01246 0.00000 0.05254 0.05263 -2.96853 D22 -2.94369 -0.01092 0.00000 -0.04715 -0.04724 -2.99093 D23 -0.92677 0.01394 0.00000 0.05898 0.05916 -0.86761 D24 -0.84930 -0.01290 0.00000 -0.05347 -0.05360 -0.90290 D25 1.16763 0.01196 0.00000 0.05267 0.05280 1.22042 D26 -2.92209 -0.02018 0.00000 -0.05058 -0.05273 -2.97483 D27 -0.82770 0.01771 0.00000 0.07842 0.08030 -0.74739 D28 -1.04909 0.02041 0.00000 0.09916 0.09727 -0.95182 D29 1.04530 0.05829 0.00000 0.22816 0.23031 1.27561 Item Value Threshold Converged? Maximum Force 0.095029 0.000450 NO RMS Force 0.023280 0.000300 NO Maximum Displacement 0.275631 0.001800 NO RMS Displacement 0.064054 0.001200 NO Predicted change in Energy=-6.889376D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.252099 -5.180765 -0.676230 2 1 0 3.530362 -6.225269 -0.722487 3 1 0 3.587990 -4.656689 -1.561231 4 6 0 3.661998 -4.530856 0.571755 5 1 0 3.347745 -3.494873 0.572146 6 6 0 3.185989 -5.248023 1.850235 7 1 0 2.105636 -5.246223 1.870645 8 1 0 3.541010 -6.270525 1.842428 9 6 0 3.720279 -4.535156 3.111447 10 1 0 3.367028 -3.511536 3.118210 11 1 0 4.804239 -4.536485 3.092619 12 6 0 3.238054 -5.266849 4.377582 13 1 0 3.799091 -6.191387 4.287059 14 6 0 3.438246 -4.648894 5.694274 15 1 0 3.203982 -5.344414 6.487225 16 1 0 4.408336 -4.195015 5.835166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081924 0.000000 3 H 1.081992 1.779680 0.000000 4 C 1.465560 2.136218 2.137976 0.000000 5 H 2.099958 3.027291 2.441072 1.082597 0.000000 6 C 2.528225 2.773536 3.485596 1.541241 2.175594 7 H 2.793785 3.116522 3.784534 2.149681 2.509215 8 H 2.759472 2.565336 3.767170 2.157707 3.058629 9 C 3.870724 4.194234 4.676130 2.540365 2.769299 10 H 4.146964 4.705526 4.822589 2.758705 2.546191 11 H 4.126555 4.362314 4.811656 2.767580 3.091781 12 C 5.054565 5.197568 5.980322 3.899453 4.199199 13 H 5.094585 5.016862 6.049988 4.071810 4.612534 14 C 6.395378 6.608197 7.257055 5.128762 5.251300 15 H 7.165486 7.270651 8.086908 5.988693 6.199163 16 H 6.686319 6.920663 7.456058 5.326660 5.414280 6 7 8 9 10 6 C 0.000000 7 H 1.080547 0.000000 8 H 1.082410 1.763602 0.000000 9 C 1.544118 2.156914 2.157326 0.000000 10 H 2.157758 2.481263 3.044653 1.082880 0.000000 11 H 2.160680 3.046212 2.483067 1.084124 1.765431 12 C 2.527953 2.750914 2.743384 1.539809 2.164203 13 H 2.684016 3.098416 2.459489 2.032578 2.955416 14 C 3.898619 4.093018 4.180547 2.600668 2.816871 15 H 4.638027 4.746453 4.748201 3.509606 3.838787 16 H 4.299143 4.703710 4.582789 2.829799 2.988865 11 12 13 14 15 11 H 0.000000 12 C 2.153485 0.000000 13 H 2.275018 1.085231 0.000000 14 C 2.940609 1.468205 2.118903 0.000000 15 H 3.838870 2.111343 2.431512 1.080462 0.000000 16 H 2.791936 2.154748 2.598714 1.080245 1.787950 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.172143 -0.218239 -0.064485 2 1 0 3.239289 -1.108737 0.546306 3 1 0 4.036597 0.414603 0.086963 4 6 0 1.900045 0.492430 0.092302 5 1 0 1.879682 1.364329 -0.549097 6 6 0 0.650048 -0.381086 -0.131083 7 1 0 0.651388 -0.739427 -1.150481 8 1 0 0.676658 -1.226489 0.544341 9 6 0 -0.639378 0.429899 0.121870 10 1 0 -0.665008 1.276977 -0.552246 11 1 0 -0.642383 0.789836 1.144495 12 6 0 -1.876542 -0.458998 -0.102408 13 1 0 -1.773901 -1.140991 0.735493 14 6 0 -3.212271 0.149682 -0.133418 15 1 0 -3.982418 -0.608121 -0.130966 16 1 0 -3.384176 0.895890 0.628521 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4144828 1.2364332 1.1930671 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 206.8202103013 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.56D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\631anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.010261 0.000040 0.001094 Ang= -1.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.446349632 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.087756572 0.036432239 0.066607006 2 1 -0.016000172 -0.013369510 -0.001612118 3 1 -0.015411524 0.006893266 -0.011548098 4 6 -0.099588589 -0.051005867 -0.061571344 5 1 0.019470148 0.016353742 0.001774502 6 6 0.037077540 0.021120594 0.001089490 7 1 -0.009582474 -0.000968508 -0.000341472 8 1 -0.000627168 -0.011181312 0.000182787 9 6 -0.027803089 -0.008567059 0.011713792 10 1 0.000730397 0.010625062 -0.001141020 11 1 0.011544858 0.001487050 -0.000710517 12 6 0.070012068 0.064592257 0.044017473 13 1 -0.041960303 -0.038756023 0.010956810 14 6 -0.003648026 -0.072944045 -0.068502315 15 1 0.000067547 -0.003100528 0.009035654 16 1 -0.012037785 0.042388641 0.000049372 ------------------------------------------------------------------- Cartesian Forces: Max 0.099588589 RMS 0.035651510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.074552177 RMS 0.017811505 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.13D-02 DEPred=-6.89D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-01 DXNew= 5.0454D-01 1.3795D+00 Trust test= 1.04D+00 RLast= 4.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.589 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10541480 RMS(Int)= 0.03586925 Iteration 2 RMS(Cart)= 0.04126189 RMS(Int)= 0.00980129 Iteration 3 RMS(Cart)= 0.00159805 RMS(Int)= 0.00968557 Iteration 4 RMS(Cart)= 0.00002711 RMS(Int)= 0.00968555 Iteration 5 RMS(Cart)= 0.00000087 RMS(Int)= 0.00968555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04454 0.00887 0.04507 0.00000 0.04507 2.08961 R2 2.04467 0.00800 0.04532 0.00000 0.04532 2.08999 R3 2.76951 -0.07455 -0.28134 0.00000 -0.28134 2.48816 R4 2.04581 0.01000 0.04761 0.00000 0.04761 2.09342 R5 2.91252 -0.00427 0.00469 0.00000 0.00469 2.91721 R6 2.04194 0.00957 0.03986 0.00000 0.03986 2.08180 R7 2.04546 0.01036 0.04690 0.00000 0.04690 2.09236 R8 2.91796 0.00139 0.01557 0.00000 0.01557 2.93353 R9 2.04635 0.00980 0.04868 0.00000 0.04868 2.09503 R10 2.04870 0.01155 0.05338 0.00000 0.05338 2.10208 R11 2.90982 -0.00384 -0.00072 0.00000 -0.00072 2.90910 R12 2.05079 0.01041 0.05757 0.00000 0.05757 2.10836 R13 2.77450 -0.06957 -0.27135 0.00000 -0.27135 2.50316 R14 2.04178 0.00861 0.03954 0.00000 0.03954 2.08132 R15 2.04137 0.00701 0.03872 0.00000 0.03872 2.08009 A1 1.93136 0.00013 0.04145 0.00000 0.00977 1.94112 A2 1.97424 0.01852 0.12722 0.00000 0.10139 2.07563 A3 1.97674 0.01773 0.13222 0.00000 0.10644 2.08319 A4 1.92142 -0.00136 0.02157 0.00000 0.00042 1.92184 A5 1.99724 0.02946 0.17322 0.00000 0.15723 2.15447 A6 1.93406 -0.00017 0.04686 0.00000 0.02878 1.96284 A7 1.90042 -0.00337 -0.02043 0.00000 -0.02047 1.87995 A8 1.90952 -0.00119 -0.00223 0.00000 -0.00252 1.90700 A9 1.93462 0.00820 0.04797 0.00000 0.04787 1.98248 A10 1.90672 -0.00056 -0.00783 0.00000 -0.00812 1.89860 A11 1.90684 -0.00134 -0.00758 0.00000 -0.00740 1.89944 A12 1.90553 -0.00184 -0.01021 0.00000 -0.01062 1.89491 A13 1.90565 -0.00149 -0.00997 0.00000 -0.01049 1.89516 A14 1.90838 -0.00143 -0.00450 0.00000 -0.00446 1.90392 A15 1.92184 0.00543 0.02241 0.00000 0.02228 1.94411 A16 1.90438 -0.00094 -0.01251 0.00000 -0.01255 1.89183 A17 1.91972 0.00005 0.01817 0.00000 0.01812 1.93783 A18 1.90374 -0.00168 -0.01379 0.00000 -0.01367 1.89007 A19 1.74602 0.02480 0.21585 0.00000 0.21009 1.95611 A20 2.08830 -0.01093 -0.05451 0.00000 -0.06038 2.02791 A21 1.94216 0.00741 0.06305 0.00000 0.05409 1.99624 A22 1.93656 0.00912 0.05185 0.00000 0.02576 1.96232 A23 2.00012 0.03085 0.17898 0.00000 0.15414 2.15426 A24 1.94922 0.00153 0.07718 0.00000 0.04614 1.99536 D1 -3.12741 0.00488 0.02836 0.00000 0.03528 -3.09213 D2 -0.93577 0.02634 0.22287 0.00000 0.23200 -0.70377 D3 0.94022 -0.02640 -0.21395 0.00000 -0.22308 0.71714 D4 3.13187 -0.00493 -0.01945 0.00000 -0.02637 3.10550 D5 -1.09222 -0.00989 -0.08966 0.00000 -0.09331 -1.18553 D6 0.99056 -0.01328 -0.11288 0.00000 -0.11640 0.87417 D7 3.09288 -0.01115 -0.09704 0.00000 -0.10024 2.99264 D8 1.09279 0.01127 0.09157 0.00000 0.09483 1.18762 D9 -3.10761 0.00788 0.06834 0.00000 0.07174 -3.03587 D10 -1.00530 0.01001 0.08419 0.00000 0.08790 -0.91740 D11 1.03467 -0.00262 -0.02506 0.00000 -0.02494 1.00973 D12 -1.04772 0.00027 -0.00105 0.00000 -0.00107 -1.04879 D13 -3.13914 -0.00012 0.00491 0.00000 0.00489 -3.13424 D14 -1.05959 -0.00271 -0.02478 0.00000 -0.02469 -1.08427 D15 3.14121 0.00018 -0.00077 0.00000 -0.00082 3.14039 D16 1.04979 -0.00020 0.00519 0.00000 0.00515 1.05494 D17 3.13935 -0.00013 -0.00448 0.00000 -0.00441 3.13495 D18 1.05697 0.00276 0.01954 0.00000 0.01946 1.07643 D19 -1.03445 0.00238 0.02550 0.00000 0.02542 -1.00903 D20 1.19134 -0.01121 -0.10753 0.00000 -0.10992 1.08142 D21 -2.96853 0.01146 0.10527 0.00000 0.10715 -2.86138 D22 -2.99093 -0.00957 -0.09448 0.00000 -0.09636 -3.08729 D23 -0.86761 0.01310 0.11831 0.00000 0.12071 -0.74690 D24 -0.90290 -0.01173 -0.10720 0.00000 -0.10934 -1.01224 D25 1.22042 0.01094 0.10559 0.00000 0.10772 1.32814 D26 -2.97483 -0.01435 -0.10547 0.00000 -0.11286 -3.08769 D27 -0.74739 0.02154 0.16061 0.00000 0.16874 -0.57865 D28 -0.95182 0.01751 0.19455 0.00000 0.18641 -0.76541 D29 1.27561 0.05340 0.46062 0.00000 0.46802 1.74363 Item Value Threshold Converged? Maximum Force 0.074552 0.000450 NO RMS Force 0.017812 0.000300 NO Maximum Displacement 0.479737 0.001800 NO RMS Displacement 0.122469 0.001200 NO Predicted change in Energy=-9.255128D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.336597 -5.092877 -0.638328 2 1 0 3.472811 -6.179051 -0.794549 3 1 0 3.622729 -4.519822 -1.539946 4 6 0 3.577874 -4.585575 0.552502 5 1 0 3.347244 -3.502077 0.558851 6 6 0 3.177214 -5.281633 1.870856 7 1 0 2.077274 -5.276351 1.931837 8 1 0 3.528104 -6.331603 1.850863 9 6 0 3.752540 -4.592137 3.137112 10 1 0 3.406992 -3.538856 3.153744 11 1 0 4.863464 -4.596236 3.080519 12 6 0 3.331324 -5.332039 4.419672 13 1 0 3.717945 -6.378262 4.446406 14 6 0 3.479377 -4.665319 5.554647 15 1 0 3.211294 -5.269972 6.435317 16 1 0 4.289301 -3.941150 5.731337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105772 0.000000 3 H 1.105975 1.825139 0.000000 4 C 1.316680 2.089198 2.093962 0.000000 5 H 1.990979 3.002274 2.348755 1.107790 0.000000 6 C 2.521317 2.827918 3.523126 1.543723 2.217450 7 H 2.867979 3.193051 3.874797 2.152100 2.577976 8 H 2.786968 2.650384 3.845659 2.176427 3.115802 9 C 3.831148 4.249059 4.679418 2.590513 2.828414 10 H 4.098749 4.750155 4.799954 2.809142 2.595841 11 H 4.050655 4.410825 4.784764 2.836146 3.139254 12 C 5.063654 5.284463 6.021766 3.946264 4.272582 13 H 5.258532 5.250465 6.268914 4.289036 4.850045 14 C 6.209359 6.527153 7.097533 5.003750 5.131137 15 H 7.076971 7.291487 8.021024 5.933826 6.138142 16 H 6.542687 6.947089 7.324666 5.267043 5.275876 6 7 8 9 10 6 C 0.000000 7 H 1.101642 0.000000 8 H 1.107231 1.795835 0.000000 9 C 1.552355 2.174247 2.174983 0.000000 10 H 2.176205 2.506011 3.084089 1.108640 0.000000 11 H 2.185519 3.089479 2.511323 1.112372 1.801312 12 C 2.553968 2.786587 2.763446 1.539428 2.196317 13 H 2.851042 3.198291 2.602895 2.214879 3.135266 14 C 3.747194 3.932430 4.061637 2.434020 2.653017 15 H 4.564603 4.644068 4.716424 3.410362 3.715345 16 H 4.235203 4.594782 4.620797 2.727985 2.753960 11 12 13 14 15 11 H 0.000000 12 C 2.163837 0.000000 13 H 2.520611 1.115694 0.000000 14 C 2.835803 1.324614 2.054090 0.000000 15 H 3.799771 2.020169 2.332546 1.101387 0.000000 16 H 2.790275 2.138401 2.813718 1.100735 1.850259 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.125789 -0.130262 -0.017570 2 1 0 3.293466 -1.124536 0.436342 3 1 0 4.012416 0.519678 0.103469 4 6 0 1.922731 0.401637 0.040576 5 1 0 1.907166 1.368508 -0.499903 6 6 0 0.623941 -0.407956 -0.161383 7 1 0 0.589254 -0.728649 -1.214744 8 1 0 0.649809 -1.307045 0.484319 9 6 0 -0.664992 0.395029 0.160599 10 1 0 -0.687672 1.298924 -0.480916 11 1 0 -0.634970 0.720005 1.224018 12 6 0 -1.926913 -0.461794 -0.047370 13 1 0 -1.948661 -1.347699 0.630475 14 6 0 -3.074073 0.196010 -0.124310 15 1 0 -3.939763 -0.478368 -0.218378 16 1 0 -3.279944 1.123199 0.432069 --------------------------------------------------------------------- Rotational constants (GHZ): 19.6858029 1.2707715 1.2246585 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.5549477674 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\631anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.014266 0.000190 0.002902 Ang= -1.67 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.525862266 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052489011 -0.032020945 -0.041382403 2 1 -0.013048298 0.004961126 0.000401628 3 1 -0.016298203 -0.000595050 0.006474164 4 6 -0.060693105 0.026338547 0.034948245 5 1 0.020721488 -0.001015468 0.008203793 6 6 0.022617912 0.004126247 -0.005202609 7 1 0.003117733 -0.001990420 -0.000029078 8 1 -0.005732411 0.003878711 -0.000309526 9 6 -0.003492134 -0.011775806 -0.006313310 10 1 0.004159514 -0.007373479 0.003048142 11 1 -0.006622187 0.002023950 -0.002029066 12 6 0.053507736 0.013173008 -0.040611917 13 1 -0.042894720 -0.002316047 -0.002133624 14 6 0.011088926 -0.026704970 0.047589583 15 1 0.010115325 0.007265131 0.003558914 16 1 -0.029036586 0.022025465 -0.006212934 ------------------------------------------------------------------- Cartesian Forces: Max 0.060693105 RMS 0.022455856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041272721 RMS 0.011513330 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 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.00237 0.00239 Eigenvalues --- 0.01290 0.01646 0.01781 0.02026 0.03911 Eigenvalues --- 0.04120 0.05316 0.05380 0.08955 0.09313 Eigenvalues --- 0.12613 0.12834 0.12913 0.13797 0.15578 Eigenvalues --- 0.16000 0.16002 0.16080 0.21626 0.22028 Eigenvalues --- 0.22284 0.22902 0.28459 0.28519 0.28519 Eigenvalues --- 0.28520 0.36007 0.36698 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38245 RFO step: Lambda=-6.87271541D-02 EMin= 2.35428154D-03 Quartic linear search produced a step of 0.17793. Iteration 1 RMS(Cart)= 0.08288903 RMS(Int)= 0.04245347 Iteration 2 RMS(Cart)= 0.03755246 RMS(Int)= 0.00879155 Iteration 3 RMS(Cart)= 0.00582842 RMS(Int)= 0.00685205 Iteration 4 RMS(Cart)= 0.00010122 RMS(Int)= 0.00685135 Iteration 5 RMS(Cart)= 0.00000168 RMS(Int)= 0.00685135 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00685135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08961 -0.00654 0.00802 -0.02392 -0.01590 2.07370 R2 2.08999 -0.00980 0.00806 -0.03098 -0.02291 2.06708 R3 2.48816 0.03762 -0.05006 0.14434 0.09428 2.58245 R4 2.09342 -0.00526 0.00847 -0.02167 -0.01319 2.08023 R5 2.91721 -0.01280 0.00083 -0.03603 -0.03520 2.88201 R6 2.08180 -0.00313 0.00709 -0.01504 -0.00795 2.07385 R7 2.09236 -0.00549 0.00835 -0.02174 -0.01340 2.07897 R8 2.93353 -0.00534 0.00277 -0.01768 -0.01491 2.91862 R9 2.09503 -0.00825 0.00866 -0.02815 -0.01949 2.07554 R10 2.10208 -0.00652 0.00950 -0.02541 -0.01591 2.08617 R11 2.90910 -0.00540 -0.00013 -0.01543 -0.01556 2.89354 R12 2.10836 -0.01274 0.01024 -0.03982 -0.02958 2.07878 R13 2.50316 0.03893 -0.04828 0.14712 0.09884 2.60200 R14 2.08132 -0.00360 0.00704 -0.01632 -0.00928 2.07204 R15 2.08009 -0.00787 0.00689 -0.02538 -0.01849 2.06160 A1 1.94112 0.00057 0.00174 0.04388 0.02898 1.97010 A2 2.07563 0.00829 0.01804 0.05162 0.05405 2.12968 A3 2.08319 0.00565 0.01894 0.03907 0.04240 2.12558 A4 1.92184 0.00998 0.00007 0.08480 0.07682 1.99866 A5 2.15447 0.00281 0.02798 0.00002 0.02018 2.17465 A6 1.96284 -0.00237 0.00512 0.02181 0.01769 1.98053 A7 1.87995 0.00012 -0.00364 0.00331 -0.00033 1.87962 A8 1.90700 0.00063 -0.00045 0.00541 0.00491 1.91191 A9 1.98248 -0.00078 0.00852 -0.00933 -0.00084 1.98165 A10 1.89860 -0.00204 -0.00144 -0.01378 -0.01525 1.88335 A11 1.89944 0.00069 -0.00132 0.00397 0.00267 1.90211 A12 1.89491 0.00126 -0.00189 0.00977 0.00781 1.90272 A13 1.89516 0.00118 -0.00187 0.00942 0.00757 1.90273 A14 1.90392 -0.00266 -0.00079 -0.00762 -0.00854 1.89538 A15 1.94411 0.00497 0.00396 0.01456 0.01846 1.96258 A16 1.89183 -0.00050 -0.00223 -0.00706 -0.00928 1.88255 A17 1.93783 -0.00432 0.00322 -0.02284 -0.01966 1.91817 A18 1.89007 0.00118 -0.00243 0.01300 0.01056 1.90063 A19 1.95611 -0.00320 0.03738 0.00063 0.02416 1.98027 A20 2.02791 0.01557 -0.01074 0.08967 0.06683 2.09474 A21 1.99624 0.00536 0.00962 0.07278 0.06975 2.06600 A22 1.96232 0.01445 0.00458 0.09687 0.07843 2.04075 A23 2.15426 0.01111 0.02743 0.06036 0.06498 2.21924 A24 1.99536 -0.00747 0.00821 0.00812 -0.00750 1.98786 D1 -3.09213 0.00413 0.00628 0.02416 0.03081 -3.06132 D2 -0.70377 0.01707 0.04128 0.17680 0.22259 -0.48118 D3 0.71714 -0.01939 -0.03969 -0.20825 -0.25246 0.46468 D4 3.10550 -0.00645 -0.00469 -0.05562 -0.06068 3.04482 D5 -1.18553 -0.00885 -0.01660 -0.09462 -0.11120 -1.29673 D6 0.87417 -0.01086 -0.02071 -0.10621 -0.12689 0.74728 D7 2.99264 -0.00931 -0.01784 -0.09606 -0.11381 2.87883 D8 1.18762 0.00897 0.01687 0.08403 0.10084 1.28846 D9 -3.03587 0.00695 0.01277 0.07244 0.08515 -2.95072 D10 -0.91740 0.00850 0.01564 0.08260 0.09822 -0.81917 D11 1.00973 -0.00045 -0.00444 -0.00152 -0.00599 1.00374 D12 -1.04879 0.00098 -0.00019 0.00587 0.00566 -1.04313 D13 -3.13424 -0.00184 0.00087 -0.01434 -0.01343 3.13551 D14 -1.08427 -0.00059 -0.00439 -0.00248 -0.00690 -1.09118 D15 3.14039 0.00084 -0.00015 0.00491 0.00474 -3.13805 D16 1.05494 -0.00198 0.00092 -0.01530 -0.01435 1.04059 D17 3.13495 0.00075 -0.00078 0.00624 0.00543 3.14038 D18 1.07643 0.00218 0.00346 0.01363 0.01708 1.09350 D19 -1.00903 -0.00064 0.00452 -0.00658 -0.00201 -1.01104 D20 1.08142 -0.01034 -0.01956 -0.09379 -0.11374 0.96768 D21 -2.86138 0.01061 0.01907 0.11126 0.13089 -2.73049 D22 -3.08729 -0.00841 -0.01715 -0.08757 -0.10521 3.09069 D23 -0.74690 0.01254 0.02148 0.11748 0.13941 -0.60749 D24 -1.01224 -0.01083 -0.01946 -0.10159 -0.12159 -1.13383 D25 1.32814 0.01011 0.01917 0.10346 0.12303 1.45118 D26 -3.08769 -0.00357 -0.02008 0.01803 -0.00738 -3.09507 D27 -0.57865 0.02354 0.03003 0.29349 0.32368 -0.25497 D28 -0.76541 0.01416 0.03317 0.19563 0.22863 -0.53677 D29 1.74363 0.04127 0.08328 0.47109 0.55970 2.30332 Item Value Threshold Converged? Maximum Force 0.041273 0.000450 NO RMS Force 0.011513 0.000300 NO Maximum Displacement 0.591525 0.001800 NO RMS Displacement 0.115000 0.001200 NO Predicted change in Energy=-6.381628D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.366434 -5.102697 -0.681506 2 1 0 3.377038 -6.185317 -0.860425 3 1 0 3.553541 -4.519983 -1.588117 4 6 0 3.546740 -4.572462 0.565033 5 1 0 3.433992 -3.478668 0.616815 6 6 0 3.192153 -5.282119 1.867558 7 1 0 2.099684 -5.264436 1.970335 8 1 0 3.509709 -6.333958 1.811854 9 6 0 3.824913 -4.630849 3.116894 10 1 0 3.508890 -3.580405 3.171831 11 1 0 4.923060 -4.648685 3.005241 12 6 0 3.446064 -5.357494 4.410345 13 1 0 3.690963 -6.429860 4.398086 14 6 0 3.490284 -4.689943 5.613809 15 1 0 3.252339 -5.270793 6.512837 16 1 0 3.976279 -3.735288 5.820251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097356 0.000000 3 H 1.093850 1.825932 0.000000 4 C 1.366571 2.159174 2.153800 0.000000 5 H 2.080305 3.084060 2.441384 1.100808 0.000000 6 C 2.561307 2.879556 3.557126 1.525096 2.208004 7 H 2.943310 3.239268 3.915417 2.132528 2.607942 8 H 2.784489 2.679697 3.853860 2.158426 3.096213 9 C 3.854956 4.293720 4.714135 2.567642 2.780420 10 H 4.145584 4.802295 4.852000 2.789446 2.558138 11 H 4.027569 4.437882 4.794902 2.802621 3.048088 12 C 5.098844 5.335829 6.057601 3.925919 4.233321 13 H 5.260127 5.273547 6.284994 4.261811 4.803497 14 C 6.310047 6.645651 7.204209 5.050459 5.142014 15 H 7.197211 7.430808 8.141247 5.995892 6.165046 16 H 6.671923 7.140950 7.461794 5.338790 5.237907 6 7 8 9 10 6 C 0.000000 7 H 1.097435 0.000000 8 H 1.100141 1.776841 0.000000 9 C 1.544467 2.166205 2.168654 0.000000 10 H 2.167321 2.503081 3.071090 1.098327 0.000000 11 H 2.166011 3.069468 2.502375 1.103953 1.780127 12 C 2.556544 2.788377 2.776632 1.531194 2.167005 13 H 2.823065 3.127996 2.594349 2.212654 3.107450 14 C 3.804464 3.941917 4.142225 2.519931 2.682290 15 H 4.645683 4.686468 4.826572 3.502827 3.753072 16 H 4.316401 4.547719 4.799793 2.851855 2.693802 11 12 13 14 15 11 H 0.000000 12 C 2.158297 0.000000 13 H 2.575008 1.100043 0.000000 14 C 2.976437 1.376919 2.132033 0.000000 15 H 3.934661 2.113178 2.451122 1.096475 0.000000 16 H 3.107244 2.213710 3.060175 1.090951 1.833451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168518 -0.123296 -0.002678 2 1 0 3.362044 -1.162337 0.292504 3 1 0 4.061378 0.506568 0.048134 4 6 0 1.910196 0.409705 0.004663 5 1 0 1.846451 1.435717 -0.389056 6 6 0 0.628064 -0.394270 -0.184222 7 1 0 0.555688 -0.662122 -1.246004 8 1 0 0.689412 -1.326667 0.396452 9 6 0 -0.647401 0.372682 0.228513 10 1 0 -0.708006 1.304145 -0.350301 11 1 0 -0.566310 0.642040 1.296026 12 6 0 -1.919549 -0.453791 0.020823 13 1 0 -1.899306 -1.425716 0.535649 14 6 0 -3.132908 0.177475 -0.137827 15 1 0 -4.016790 -0.463593 -0.238029 16 1 0 -3.366078 1.220928 0.078998 --------------------------------------------------------------------- Rotational constants (GHZ): 19.6029918 1.2454743 1.2009000 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.9017167940 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\631anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.013883 -0.001245 -0.001624 Ang= -1.61 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574691048 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0114 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033124145 -0.000669866 0.018995527 2 1 -0.005596759 0.003700779 0.004118685 3 1 -0.006880099 0.002500429 0.004938767 4 6 -0.044394334 -0.001866577 -0.024202754 5 1 0.013196529 -0.002805329 0.001647223 6 6 0.014716628 0.001425010 -0.004936344 7 1 -0.000620944 -0.001444379 0.000919833 8 1 -0.003299787 0.000112873 0.000022828 9 6 -0.004424187 -0.008676456 0.001376351 10 1 0.002226916 -0.000710152 0.001110723 11 1 -0.001966975 0.001142426 -0.000543622 12 6 0.042177319 0.038334770 0.020535270 13 1 -0.027557997 -0.000310553 0.001716122 14 6 0.001483301 -0.041571554 -0.013562105 15 1 0.006272967 0.002332849 -0.001402812 16 1 -0.018456724 0.008505730 -0.010733692 ------------------------------------------------------------------- Cartesian Forces: Max 0.044394334 RMS 0.015566636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037712180 RMS 0.007920089 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.88D-02 DEPred=-6.38D-02 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 8.97D-01 DXNew= 8.4853D-01 2.6925D+00 Trust test= 7.65D-01 RLast= 8.97D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00287 Eigenvalues --- 0.00583 0.00725 0.00803 0.02466 0.03876 Eigenvalues --- 0.03994 0.05269 0.05331 0.09141 0.09342 Eigenvalues --- 0.12698 0.12853 0.14284 0.14500 0.15672 Eigenvalues --- 0.15941 0.16000 0.16266 0.21324 0.21829 Eigenvalues --- 0.22057 0.22284 0.27563 0.28506 0.28519 Eigenvalues --- 0.28552 0.34496 0.37096 0.37198 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.50880 RFO step: Lambda=-4.72323149D-02 EMin= 2.36651227D-03 Quartic linear search produced a step of 0.75617. Iteration 1 RMS(Cart)= 0.07697427 RMS(Int)= 0.07277157 Iteration 2 RMS(Cart)= 0.04450019 RMS(Int)= 0.03323272 Iteration 3 RMS(Cart)= 0.03411595 RMS(Int)= 0.00982160 Iteration 4 RMS(Cart)= 0.00240317 RMS(Int)= 0.00945783 Iteration 5 RMS(Cart)= 0.00001417 RMS(Int)= 0.00945782 Iteration 6 RMS(Cart)= 0.00000027 RMS(Int)= 0.00945782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07370 -0.00438 -0.01203 -0.00228 -0.01431 2.05939 R2 2.06708 -0.00394 -0.01732 0.00386 -0.01347 2.05361 R3 2.58245 -0.03046 0.07129 -0.16157 -0.09028 2.49217 R4 2.08023 -0.00406 -0.00998 -0.00307 -0.01305 2.06718 R5 2.88201 -0.00674 -0.02662 -0.00351 -0.03013 2.85189 R6 2.07385 0.00068 -0.00601 0.00804 0.00203 2.07588 R7 2.07897 -0.00106 -0.01013 0.00637 -0.00376 2.07521 R8 2.91862 -0.00173 -0.01127 0.00287 -0.00840 2.91022 R9 2.07554 -0.00126 -0.01474 0.00997 -0.00477 2.07077 R10 2.08617 -0.00192 -0.01203 0.00549 -0.00654 2.07963 R11 2.89354 -0.00733 -0.01177 -0.01810 -0.02987 2.86367 R12 2.07878 -0.00585 -0.02236 0.00218 -0.02018 2.05860 R13 2.60200 -0.03771 0.07474 -0.19679 -0.12205 2.47995 R14 2.07204 -0.00374 -0.00702 -0.00496 -0.01198 2.06006 R15 2.06160 -0.00281 -0.01398 0.00434 -0.00965 2.05195 A1 1.97010 0.00493 0.02191 0.04537 0.04876 2.01886 A2 2.12968 -0.00059 0.04087 -0.01735 0.00512 2.13481 A3 2.12558 -0.00145 0.03206 -0.01528 -0.00163 2.12395 A4 1.99866 0.00327 0.05809 0.01690 0.05971 2.05837 A5 2.17465 -0.00008 0.01526 0.00622 0.00590 2.18056 A6 1.98053 0.00152 0.01338 0.03427 0.03111 2.01164 A7 1.87962 0.00102 -0.00025 0.00834 0.00810 1.88772 A8 1.91191 0.00083 0.00371 0.00352 0.00722 1.91913 A9 1.98165 -0.00172 -0.00063 -0.00714 -0.00777 1.97388 A10 1.88335 -0.00159 -0.01153 -0.00702 -0.01854 1.86481 A11 1.90211 0.00039 0.00202 -0.00036 0.00168 1.90380 A12 1.90272 0.00101 0.00591 0.00252 0.00842 1.91114 A13 1.90273 0.00080 0.00573 0.00159 0.00742 1.91015 A14 1.89538 -0.00033 -0.00646 0.00740 0.00074 1.89612 A15 1.96258 0.00085 0.01396 -0.00611 0.00777 1.97035 A16 1.88255 -0.00082 -0.00701 -0.00506 -0.01203 1.87052 A17 1.91817 -0.00110 -0.01487 -0.00125 -0.01614 1.90203 A18 1.90063 0.00053 0.00799 0.00351 0.01142 1.91205 A19 1.98027 0.00077 0.01827 0.03677 0.02999 2.01026 A20 2.09474 0.00865 0.05053 0.03270 0.05885 2.15359 A21 2.06600 -0.00244 0.05275 -0.00292 0.02521 2.09120 A22 2.04075 0.00728 0.05930 0.02991 0.06081 2.10156 A23 2.21924 -0.00767 0.04913 -0.07380 -0.05307 2.16617 A24 1.98786 0.00321 -0.00567 0.06127 0.02718 2.01504 D1 -3.06132 -0.00038 0.02330 -0.05449 -0.03336 -3.09467 D2 -0.48118 0.00956 0.16831 0.07063 0.24286 -0.23832 D3 0.46468 -0.01070 -0.19090 -0.10478 -0.29959 0.16509 D4 3.04482 -0.00076 -0.04588 0.02034 -0.02338 3.02144 D5 -1.29673 -0.00563 -0.08409 -0.07522 -0.15849 -1.45521 D6 0.74728 -0.00649 -0.09595 -0.07699 -0.17211 0.57517 D7 2.87883 -0.00576 -0.08606 -0.07609 -0.16131 2.71751 D8 1.28846 0.00472 0.07625 0.04404 0.11946 1.40791 D9 -2.95072 0.00385 0.06439 0.04227 0.10583 -2.84489 D10 -0.81917 0.00459 0.07427 0.04318 0.11663 -0.70254 D11 1.00374 -0.00025 -0.00453 0.00159 -0.00298 1.00077 D12 -1.04313 0.00047 0.00428 0.00260 0.00687 -1.03626 D13 3.13551 -0.00051 -0.01016 -0.00295 -0.01307 3.12244 D14 -1.09118 -0.00071 -0.00522 -0.00412 -0.00937 -1.10055 D15 -3.13805 0.00000 0.00359 -0.00311 0.00047 -3.13758 D16 1.04059 -0.00097 -0.01085 -0.00866 -0.01947 1.02112 D17 3.14038 0.00040 0.00411 0.00309 0.00717 -3.13564 D18 1.09350 0.00111 0.01291 0.00409 0.01701 1.11052 D19 -1.01104 0.00013 -0.00152 -0.00145 -0.00293 -1.01397 D20 0.96768 -0.00515 -0.08600 -0.03947 -0.12572 0.84197 D21 -2.73049 0.00625 0.09898 0.07753 0.17704 -2.55345 D22 3.09069 -0.00433 -0.07956 -0.04247 -0.12247 2.96822 D23 -0.60749 0.00708 0.10542 0.07453 0.18029 -0.42720 D24 -1.13383 -0.00564 -0.09194 -0.04724 -0.13967 -1.27351 D25 1.45118 0.00576 0.09303 0.06975 0.16308 1.61426 D26 -3.09507 -0.00128 -0.00558 0.09313 0.08584 -3.00923 D27 -0.25497 0.01128 0.24476 0.17772 0.42003 0.16506 D28 -0.53677 0.01191 0.17289 0.22879 0.40412 -0.13265 D29 2.30332 0.02446 0.42322 0.31337 0.73831 3.04163 Item Value Threshold Converged? Maximum Force 0.037712 0.000450 NO RMS Force 0.007920 0.000300 NO Maximum Displacement 0.856553 0.001800 NO RMS Displacement 0.141291 0.001200 NO Predicted change in Energy=-3.933019D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.400311 -5.101003 -0.610785 2 1 0 3.305495 -6.176652 -0.757825 3 1 0 3.524781 -4.511376 -1.515116 4 6 0 3.490339 -4.558531 0.587901 5 1 0 3.537880 -3.467691 0.654490 6 6 0 3.186622 -5.270163 1.883618 7 1 0 2.102031 -5.226167 2.052288 8 1 0 3.452750 -6.332236 1.799264 9 6 0 3.909944 -4.653618 3.095368 10 1 0 3.638995 -3.595401 3.182264 11 1 0 4.995008 -4.697627 2.917088 12 6 0 3.581114 -5.355087 4.397753 13 1 0 3.651058 -6.441833 4.369360 14 6 0 3.505283 -4.736026 5.552412 15 1 0 3.387461 -5.303176 6.475916 16 1 0 3.523011 -3.656372 5.666846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089785 0.000000 3 H 1.086723 1.842477 0.000000 4 C 1.318799 2.112690 2.103828 0.000000 5 H 2.070641 3.063838 2.407621 1.093904 0.000000 6 C 2.509248 2.795187 3.498785 1.509154 2.209761 7 H 2.965326 3.201325 3.906599 2.125457 2.666034 8 H 2.706847 2.566046 3.782305 2.148218 3.085996 9 C 3.767685 4.187133 4.628730 2.544111 2.739113 10 H 4.087913 4.722116 4.787215 2.771360 2.533017 11 H 3.892513 4.306617 4.673402 2.776416 2.958937 12 C 5.018238 5.227898 5.973027 3.893291 4.192392 13 H 5.163579 5.145654 6.194325 4.227539 4.760103 14 C 6.174887 6.475678 7.071124 4.967706 5.059583 15 H 7.089596 7.286747 8.031338 5.935807 6.105786 16 H 6.442878 6.904746 7.232677 5.158550 5.015928 6 7 8 9 10 6 C 0.000000 7 H 1.098510 0.000000 8 H 1.098152 1.764044 0.000000 9 C 1.540020 2.164343 2.169486 0.000000 10 H 2.167014 2.509681 3.072074 1.095804 0.000000 11 H 2.160119 3.065379 2.509988 1.100492 1.767482 12 C 2.546314 2.775881 2.779109 1.515387 2.139453 13 H 2.787010 3.040749 2.580064 2.210835 3.084075 14 C 3.721142 3.802660 4.078819 2.491507 2.633725 15 H 4.596806 4.607249 4.788977 3.481813 3.718590 16 H 4.126778 4.189089 4.703550 2.785088 2.488035 11 12 13 14 15 11 H 0.000000 12 C 2.150284 0.000000 13 H 2.637717 1.089364 0.000000 14 C 3.027489 1.312335 2.081018 0.000000 15 H 3.951728 2.087811 2.409066 1.090138 0.000000 16 H 3.288185 2.121228 3.075493 1.085847 1.839819 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.098233 -0.132190 0.023911 2 1 0 3.256101 -1.199379 0.178235 3 1 0 3.993565 0.483485 0.040999 4 6 0 1.893329 0.399056 -0.048300 5 1 0 1.817364 1.471603 -0.249542 6 6 0 0.613822 -0.381481 -0.224847 7 1 0 0.481856 -0.584720 -1.296296 8 1 0 0.696659 -1.355277 0.275948 9 6 0 -0.626223 0.364008 0.302596 10 1 0 -0.711409 1.332927 -0.202109 11 1 0 -0.484669 0.567482 1.374810 12 6 0 -1.911613 -0.412366 0.099095 13 1 0 -1.877848 -1.455090 0.412623 14 6 0 -3.067418 0.156889 -0.150480 15 1 0 -3.982298 -0.435673 -0.166757 16 1 0 -3.190105 1.211141 -0.379749 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3938022 1.2898837 1.2467747 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0629768505 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\631anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.012148 -0.000687 0.001791 Ang= -1.41 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.604684537 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010882926 -0.010133904 -0.018034991 2 1 -0.002193496 0.000432644 0.000712626 3 1 -0.000967167 0.000459185 -0.000459639 4 6 -0.018297704 0.010803798 0.013913677 5 1 0.005033679 -0.000987068 0.001100034 6 6 0.007475044 0.001659776 -0.000235418 7 1 -0.000674045 -0.000281734 0.001459927 8 1 -0.001424812 -0.000567047 -0.000347033 9 6 -0.008708286 -0.005352343 0.000261387 10 1 0.001524615 0.001911257 -0.000396507 11 1 -0.000290240 -0.000158964 0.000775299 12 6 0.022736706 -0.002916389 -0.025630504 13 1 -0.005747827 -0.001910968 0.000378922 14 6 -0.009243412 0.003336775 0.029230466 15 1 -0.000311659 0.001839119 -0.000057038 16 1 0.000205677 0.001865862 -0.002671209 ------------------------------------------------------------------- Cartesian Forces: Max 0.029230466 RMS 0.008642765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.027178641 RMS 0.004548700 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.00D-02 DEPred=-3.93D-02 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 1.16D+00 DXNew= 1.4270D+00 3.4868D+00 Trust test= 7.63D-01 RLast= 1.16D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.00237 0.00239 Eigenvalues --- 0.00290 0.00306 0.00360 0.02860 0.03871 Eigenvalues --- 0.03946 0.05221 0.05290 0.09243 0.09308 Eigenvalues --- 0.12762 0.12837 0.15036 0.15442 0.15781 Eigenvalues --- 0.15972 0.16001 0.16400 0.21022 0.21695 Eigenvalues --- 0.21977 0.22054 0.27291 0.28507 0.28527 Eigenvalues --- 0.28609 0.34359 0.37088 0.37224 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37241 0.60131 RFO step: Lambda=-1.17246724D-02 EMin= 2.34288284D-03 Quartic linear search produced a step of 0.07260. Iteration 1 RMS(Cart)= 0.06695819 RMS(Int)= 0.01444424 Iteration 2 RMS(Cart)= 0.01510322 RMS(Int)= 0.00460852 Iteration 3 RMS(Cart)= 0.00028376 RMS(Int)= 0.00459880 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00459880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05939 -0.00033 -0.00104 -0.00815 -0.00919 2.05021 R2 2.05361 0.00052 -0.00098 -0.00565 -0.00663 2.04698 R3 2.49217 0.01944 -0.00655 0.03567 0.02912 2.52129 R4 2.06718 -0.00070 -0.00095 -0.00880 -0.00974 2.05744 R5 2.85189 0.00153 -0.00219 -0.00483 -0.00702 2.84487 R6 2.07588 0.00088 0.00015 0.00096 0.00111 2.07699 R7 2.07521 0.00023 -0.00027 -0.00312 -0.00339 2.07182 R8 2.91022 0.00101 -0.00061 0.00012 -0.00049 2.90973 R9 2.07077 0.00144 -0.00035 -0.00043 -0.00078 2.06999 R10 2.07963 -0.00041 -0.00047 -0.00610 -0.00658 2.07305 R11 2.86367 -0.00161 -0.00217 -0.01587 -0.01804 2.84563 R12 2.05860 0.00153 -0.00147 -0.00570 -0.00717 2.05143 R13 2.47995 0.02718 -0.00886 0.05307 0.04421 2.52417 R14 2.06006 -0.00097 -0.00087 -0.00866 -0.00953 2.05053 R15 2.05195 0.00158 -0.00070 -0.00122 -0.00192 2.05004 A1 2.01886 0.00048 0.00354 0.01593 0.01807 2.03693 A2 2.13481 -0.00074 0.00037 -0.00799 -0.00902 2.12578 A3 2.12395 0.00052 -0.00012 -0.00268 -0.00420 2.11975 A4 2.05837 0.00041 0.00433 0.03533 0.02450 2.08287 A5 2.18056 0.00188 0.00043 0.01402 -0.00066 2.17990 A6 2.01164 -0.00103 0.00226 0.02094 0.00811 2.01976 A7 1.88772 0.00049 0.00059 0.01112 0.01171 1.89943 A8 1.91913 -0.00073 0.00052 -0.00129 -0.00077 1.91836 A9 1.97388 0.00149 -0.00056 0.00460 0.00401 1.97789 A10 1.86481 -0.00029 -0.00135 -0.01306 -0.01441 1.85041 A11 1.90380 -0.00098 0.00012 -0.00422 -0.00414 1.89966 A12 1.91114 -0.00007 0.00061 0.00184 0.00244 1.91358 A13 1.91015 -0.00070 0.00054 0.00435 0.00477 1.91492 A14 1.89612 0.00021 0.00005 -0.00038 -0.00028 1.89585 A15 1.97035 0.00212 0.00056 0.01298 0.01347 1.98381 A16 1.87052 -0.00033 -0.00087 -0.01232 -0.01319 1.85734 A17 1.90203 0.00024 -0.00117 0.00683 0.00552 1.90755 A18 1.91205 -0.00166 0.00083 -0.01284 -0.01201 1.90004 A19 2.01026 -0.00110 0.00218 0.01408 0.00079 2.01105 A20 2.15359 0.00622 0.00427 0.05290 0.04178 2.19537 A21 2.09120 -0.00383 0.00183 -0.00219 -0.01571 2.07549 A22 2.10156 0.00406 0.00441 0.03940 0.04113 2.14269 A23 2.16617 -0.00497 -0.00385 -0.04921 -0.05575 2.11042 A24 2.01504 0.00090 0.00197 0.01330 0.01259 2.02763 D1 -3.09467 -0.00067 -0.00242 -0.07244 -0.07567 3.11284 D2 -0.23832 0.00453 0.01763 0.23189 0.25037 0.01205 D3 0.16509 -0.00349 -0.02175 -0.12903 -0.15163 0.01346 D4 3.02144 0.00171 -0.00170 0.17531 0.17441 -3.08733 D5 -1.45521 -0.00326 -0.01151 -0.20241 -0.21315 -1.66836 D6 0.57517 -0.00374 -0.01250 -0.21242 -0.22418 0.35099 D7 2.71751 -0.00331 -0.01171 -0.20774 -0.21874 2.49878 D8 1.40791 0.00201 0.00867 0.09683 0.10479 1.51271 D9 -2.84489 0.00154 0.00768 0.08683 0.09376 -2.75113 D10 -0.70254 0.00196 0.00847 0.09150 0.09921 -0.60333 D11 1.00077 -0.00032 -0.00022 -0.00434 -0.00459 0.99618 D12 -1.03626 0.00034 0.00050 0.00821 0.00871 -1.02756 D13 3.12244 0.00091 -0.00095 0.01624 0.01530 3.13774 D14 -1.10055 -0.00122 -0.00068 -0.01849 -0.01919 -1.11974 D15 -3.13758 -0.00056 0.00003 -0.00594 -0.00589 3.13972 D16 1.02112 0.00001 -0.00141 0.00209 0.00071 1.02183 D17 -3.13564 -0.00027 0.00052 -0.00143 -0.00095 -3.13659 D18 1.11052 0.00039 0.00123 0.01111 0.01235 1.12287 D19 -1.01397 0.00097 -0.00021 0.01914 0.01895 -0.99502 D20 0.84197 -0.00195 -0.00913 -0.10503 -0.11476 0.72721 D21 -2.55345 0.00307 0.01285 0.18086 0.19422 -2.35923 D22 2.96822 -0.00126 -0.00889 -0.08598 -0.09540 2.87282 D23 -0.42720 0.00377 0.01309 0.19991 0.21358 -0.21362 D24 -1.27351 -0.00246 -0.01014 -0.10416 -0.11483 -1.38834 D25 1.61426 0.00257 0.01184 0.18173 0.19415 1.80841 D26 -3.00923 -0.00324 0.00623 -0.19875 -0.19144 3.08251 D27 0.16506 -0.00280 0.03049 -0.33387 -0.30214 -0.13708 D28 -0.13265 0.00248 0.02934 0.10248 0.13058 -0.00208 D29 3.04163 0.00291 0.05360 -0.03265 0.01988 3.06152 Item Value Threshold Converged? Maximum Force 0.027179 0.000450 NO RMS Force 0.004549 0.000300 NO Maximum Displacement 0.244108 0.001800 NO RMS Displacement 0.073218 0.001200 NO Predicted change in Energy=-9.601154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.434941 -5.122444 -0.600749 2 1 0 3.325531 -6.195768 -0.715057 3 1 0 3.645871 -4.556107 -1.499709 4 6 0 3.361163 -4.531436 0.593143 5 1 0 3.503676 -3.454449 0.664985 6 6 0 3.139392 -5.249638 1.897504 7 1 0 2.067336 -5.224493 2.138493 8 1 0 3.400500 -6.308968 1.789609 9 6 0 3.927371 -4.639330 3.071166 10 1 0 3.663596 -3.582103 3.183329 11 1 0 4.996660 -4.667973 2.827776 12 6 0 3.706996 -5.348803 4.380989 13 1 0 3.684066 -6.432527 4.321997 14 6 0 3.484330 -4.761273 5.559720 15 1 0 3.278534 -5.321812 6.465741 16 1 0 3.572120 -3.685835 5.671904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084924 0.000000 3 H 1.083217 1.845747 0.000000 4 C 1.334208 2.117229 2.112273 0.000000 5 H 2.094997 3.074261 2.433057 1.088748 0.000000 6 C 2.518887 2.784831 3.504077 1.505440 2.207829 7 H 3.063364 3.266370 4.021818 2.131295 2.714287 8 H 2.668864 2.508343 3.735283 2.143058 3.069805 9 C 3.736153 4.137656 4.580290 2.544175 2.715358 10 H 4.091965 4.705629 4.783288 2.775205 2.526644 11 H 3.794772 4.204581 4.534785 2.772558 2.894703 12 C 4.994293 5.180014 5.934198 3.890432 4.175956 13 H 5.100176 5.055345 6.116753 4.197947 4.719664 14 C 6.171244 6.438619 7.064256 4.973417 5.066221 15 H 7.071032 7.233939 8.010595 5.926123 6.098075 16 H 6.436524 6.866866 7.224600 5.152995 5.012731 6 7 8 9 10 6 C 0.000000 7 H 1.099097 0.000000 8 H 1.096358 1.753606 0.000000 9 C 1.539762 2.161487 2.169717 0.000000 10 H 2.169979 2.517375 3.073674 1.095394 0.000000 11 H 2.157124 3.060354 2.513640 1.097013 1.755731 12 C 2.549452 2.780779 2.780487 1.505840 2.134831 13 H 2.752102 2.973357 2.551208 2.199849 3.069512 14 C 3.710702 3.731922 4.076288 2.530624 2.658912 15 H 4.570926 4.494614 4.780750 3.522771 3.734848 16 H 4.108385 4.137251 4.688550 2.792704 2.492416 11 12 13 14 15 11 H 0.000000 12 C 2.130548 0.000000 13 H 2.658806 1.085571 0.000000 14 C 3.123998 1.335731 2.089244 0.000000 15 H 4.076059 2.128497 2.448221 1.085095 0.000000 16 H 3.329110 2.109530 3.062532 1.084832 1.841953 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.086233 -0.148608 0.079137 2 1 0 3.211155 -1.219727 0.198126 3 1 0 3.972778 0.461552 0.202025 4 6 0 1.892690 0.397756 -0.159725 5 1 0 1.808872 1.479878 -0.245515 6 6 0 0.602400 -0.368890 -0.277011 7 1 0 0.403785 -0.568663 -1.339393 8 1 0 0.706200 -1.350024 0.201111 9 6 0 -0.605071 0.374294 0.323457 10 1 0 -0.713019 1.352761 -0.156998 11 1 0 -0.403927 0.570107 1.383945 12 6 0 -1.900927 -0.383601 0.205529 13 1 0 -1.834629 -1.447841 0.409149 14 6 0 -3.073421 0.128877 -0.177620 15 1 0 -3.967259 -0.474649 -0.296949 16 1 0 -3.195380 1.197638 -0.318103 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5650412 1.2926091 1.2548873 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7773141778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.26D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\631anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001807 -0.001289 0.000347 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608783213 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002777031 0.002744727 0.003139162 2 1 -0.000156275 -0.002271932 -0.000319416 3 1 -0.001897931 0.001196803 -0.002709725 4 6 0.004744171 -0.003510821 -0.000859918 5 1 -0.001475356 0.002147381 -0.000828979 6 6 -0.004088507 -0.000076595 0.001415882 7 1 -0.001067110 0.000315040 0.002309115 8 1 -0.000256860 -0.001099481 -0.000690518 9 6 0.003734829 0.000886148 0.002525237 10 1 0.000363782 0.001877465 -0.000198036 11 1 0.002534458 0.000062865 -0.002389896 12 6 -0.007169228 0.001445510 0.001521066 13 1 -0.000617384 -0.004588736 0.000280268 14 6 0.005388770 -0.000545360 -0.003507284 15 1 0.001657020 -0.001879525 0.000368992 16 1 -0.004471409 0.003296510 -0.000055950 ------------------------------------------------------------------- Cartesian Forces: Max 0.007169228 RMS 0.002525040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004671363 RMS 0.001671958 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.10D-03 DEPred=-9.60D-03 R= 4.27D-01 Trust test= 4.27D-01 RLast= 7.81D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. DSYEVD-2 returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 6354237 trying DSYEV. Eigenvalues --- 0.00225 0.00237 0.00237 0.00237 0.00241 Eigenvalues --- 0.00247 0.00284 0.01445 0.02277 0.03823 Eigenvalues --- 0.03868 0.05170 0.05260 0.09353 0.09434 Eigenvalues --- 0.12797 0.12875 0.15206 0.15539 0.15865 Eigenvalues --- 0.16004 0.16008 0.16107 0.20956 0.21652 Eigenvalues --- 0.21906 0.22127 0.27292 0.28238 0.28520 Eigenvalues --- 0.28566 0.34632 0.36719 0.37091 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37262 0.46357 RFO step: Lambda=-3.49706014D-03 EMin= 2.25048233D-03 Quartic linear search produced a step of -0.23270. Iteration 1 RMS(Cart)= 0.08958880 RMS(Int)= 0.00607361 Iteration 2 RMS(Cart)= 0.00738455 RMS(Int)= 0.00099739 Iteration 3 RMS(Cart)= 0.00006189 RMS(Int)= 0.00099592 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00099592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05021 0.00230 0.00214 0.00315 0.00529 2.05550 R2 2.04698 0.00250 0.00154 0.00682 0.00836 2.05535 R3 2.52129 -0.00080 -0.00678 0.02196 0.01518 2.53647 R4 2.05744 0.00188 0.00227 0.00122 0.00349 2.06092 R5 2.84487 0.00210 0.00163 0.01044 0.01207 2.85694 R6 2.07699 0.00155 -0.00026 0.00656 0.00630 2.08329 R7 2.07182 0.00107 0.00079 0.00364 0.00443 2.07624 R8 2.90973 -0.00016 0.00011 0.00364 0.00375 2.91348 R9 2.06999 0.00171 0.00018 0.00856 0.00874 2.07873 R10 2.07305 0.00300 0.00153 0.00573 0.00726 2.08031 R11 2.84563 0.00062 0.00420 -0.00683 -0.00263 2.84300 R12 2.05143 0.00458 0.00167 0.01332 0.01499 2.06642 R13 2.52417 -0.00286 -0.01029 0.03684 0.02656 2.55072 R14 2.05053 0.00096 0.00222 -0.00155 0.00067 2.05120 R15 2.05004 0.00290 0.00045 0.01035 0.01080 2.06083 A1 2.03693 -0.00042 -0.00421 0.00919 0.00182 2.03875 A2 2.12578 -0.00025 0.00210 -0.00781 -0.00886 2.11693 A3 2.11975 0.00074 0.00098 0.00459 0.00242 2.12217 A4 2.08287 -0.00156 -0.00570 -0.00683 -0.00993 2.07294 A5 2.17990 0.00150 0.00015 0.00737 0.01014 2.19003 A6 2.01976 0.00010 -0.00189 -0.00066 0.00006 2.01982 A7 1.89943 0.00197 -0.00272 0.02222 0.01951 1.91894 A8 1.91836 -0.00007 0.00018 -0.00697 -0.00679 1.91157 A9 1.97789 -0.00170 -0.00093 0.00092 -0.00003 1.97787 A10 1.85041 -0.00016 0.00335 -0.00635 -0.00301 1.84740 A11 1.89966 -0.00069 0.00096 -0.00864 -0.00771 1.89195 A12 1.91358 0.00075 -0.00057 -0.00149 -0.00209 1.91150 A13 1.91492 0.00068 -0.00111 -0.00020 -0.00127 1.91365 A14 1.89585 0.00012 0.00006 -0.00099 -0.00094 1.89490 A15 1.98381 -0.00354 -0.00313 -0.00298 -0.00609 1.97772 A16 1.85734 -0.00063 0.00307 -0.01006 -0.00701 1.85033 A17 1.90755 0.00131 -0.00128 0.01574 0.01449 1.92204 A18 1.90004 0.00224 0.00279 -0.00224 0.00054 1.90058 A19 2.01105 0.00155 -0.00018 0.00908 0.01108 2.02213 A20 2.19537 -0.00155 -0.00972 0.01469 0.00717 2.20253 A21 2.07549 0.00005 0.00366 -0.02320 -0.01732 2.05817 A22 2.14269 -0.00258 -0.00957 0.01119 0.00156 2.14425 A23 2.11042 0.00215 0.01297 -0.02891 -0.01600 2.09442 A24 2.02763 0.00059 -0.00293 0.01971 0.01672 2.04435 D1 3.11284 0.00060 0.01761 -0.00067 0.01689 3.12973 D2 0.01205 -0.00071 -0.05826 0.00315 -0.05536 -0.04331 D3 0.01346 -0.00145 0.03528 -0.17532 -0.13979 -0.12633 D4 -3.08733 -0.00276 -0.04059 -0.17150 -0.21203 2.98382 D5 -1.66836 -0.00070 0.04960 -0.15159 -0.10201 -1.77038 D6 0.35099 0.00019 0.05217 -0.15048 -0.09837 0.25262 D7 2.49878 -0.00010 0.05090 -0.15700 -0.10615 2.39263 D8 1.51271 -0.00194 -0.02439 -0.14777 -0.17209 1.34062 D9 -2.75113 -0.00105 -0.02182 -0.14665 -0.16844 -2.91957 D10 -0.60333 -0.00133 -0.02309 -0.15317 -0.17622 -0.77956 D11 0.99618 0.00055 0.00107 0.00574 0.00681 1.00298 D12 -1.02756 0.00086 -0.00203 0.01843 0.01639 -1.01116 D13 3.13774 0.00026 -0.00356 0.02396 0.02038 -3.12506 D14 -1.11974 -0.00035 0.00446 -0.01702 -0.01253 -1.13227 D15 3.13972 -0.00003 0.00137 -0.00433 -0.00295 3.13677 D16 1.02183 -0.00063 -0.00017 0.00120 0.00104 1.02287 D17 -3.13659 -0.00019 0.00022 -0.00378 -0.00356 -3.14015 D18 1.12287 0.00013 -0.00287 0.00891 0.00602 1.12889 D19 -0.99502 -0.00047 -0.00441 0.01444 0.01001 -0.98501 D20 0.72721 0.00128 0.02671 0.13074 0.15788 0.88509 D21 -2.35923 0.00021 -0.04519 0.11914 0.07354 -2.28569 D22 2.87282 0.00067 0.02220 0.14019 0.16279 3.03561 D23 -0.21362 -0.00040 -0.04970 0.12858 0.07845 -0.13516 D24 -1.38834 0.00188 0.02672 0.13559 0.16273 -1.22561 D25 1.80841 0.00080 -0.04518 0.12399 0.07839 1.88680 D26 3.08251 0.00211 0.04455 0.10621 0.15017 -3.05051 D27 -0.13708 0.00467 0.07031 0.13873 0.20845 0.07136 D28 -0.00208 0.00096 -0.03039 0.09324 0.06344 0.06136 D29 3.06152 0.00352 -0.00463 0.12576 0.12172 -3.09995 Item Value Threshold Converged? Maximum Force 0.004671 0.000450 NO RMS Force 0.001672 0.000300 NO Maximum Displacement 0.381330 0.001800 NO RMS Displacement 0.090887 0.001200 NO Predicted change in Energy=-2.768448D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.500775 -5.129220 -0.598732 2 1 0 3.452826 -6.212437 -0.685214 3 1 0 3.549135 -4.564610 -1.527088 4 6 0 3.375241 -4.518526 0.589927 5 1 0 3.441019 -3.430681 0.630712 6 6 0 3.107058 -5.209625 1.907535 7 1 0 2.043178 -5.105541 2.177122 8 1 0 3.284999 -6.288400 1.799254 9 6 0 3.959402 -4.660947 3.069191 10 1 0 3.781654 -3.581093 3.180363 11 1 0 5.022683 -4.768129 2.804943 12 6 0 3.708744 -5.363985 4.375435 13 1 0 3.757685 -6.456008 4.346406 14 6 0 3.464916 -4.773549 5.564489 15 1 0 3.372439 -5.331382 6.491024 16 1 0 3.370329 -3.688826 5.625472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087721 0.000000 3 H 1.087643 1.852932 0.000000 4 C 1.342243 2.121636 2.124645 0.000000 5 H 2.097650 3.077331 2.439996 1.090594 0.000000 6 C 2.538277 2.801345 3.522514 1.511830 2.215050 7 H 3.135365 3.377173 4.035056 2.153640 2.674042 8 H 2.672189 2.491289 3.755765 2.145476 3.091341 9 C 3.726026 4.093812 4.615558 2.551132 2.780010 10 H 4.093550 4.687727 4.814713 2.784656 2.576699 11 H 3.745876 4.090437 4.580311 2.771761 3.002950 12 C 4.984044 5.137659 5.958544 3.893083 4.222830 13 H 5.126476 5.046729 6.174043 4.243964 4.802006 14 C 6.173579 6.413216 7.095154 4.981902 5.113318 15 H 7.093799 7.230569 8.056630 5.956819 6.161220 16 H 6.390029 6.797072 7.208196 5.103444 5.001927 6 7 8 9 10 6 C 0.000000 7 H 1.102430 0.000000 8 H 1.098701 1.756148 0.000000 9 C 1.541746 2.159945 2.171673 0.000000 10 H 2.174233 2.520463 3.079552 1.100017 0.000000 11 H 2.160989 3.063568 2.518368 1.100854 1.757881 12 C 2.544874 2.770105 2.769623 1.504449 2.147607 13 H 2.815116 3.077189 2.596057 2.212286 3.102477 14 C 3.700208 3.688606 4.062529 2.546313 2.684461 15 H 4.592780 4.519700 4.789179 3.535952 3.767154 16 H 4.025568 3.957213 4.626555 2.797607 2.481805 11 12 13 14 15 11 H 0.000000 12 C 2.132586 0.000000 13 H 2.612520 1.093504 0.000000 14 C 3.168874 1.349784 2.097643 0.000000 15 H 4.077715 2.142401 2.452057 1.085448 0.000000 16 H 3.442463 2.117375 3.073003 1.090545 1.856657 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.082329 -0.170397 0.109564 2 1 0 3.171226 -1.249236 0.216054 3 1 0 4.008143 0.400423 0.108562 4 6 0 1.897902 0.410427 -0.138211 5 1 0 1.854092 1.496581 -0.226228 6 6 0 0.590330 -0.318389 -0.349663 7 1 0 0.355557 -0.365124 -1.425789 8 1 0 0.693630 -1.361215 -0.019529 9 6 0 -0.599004 0.337529 0.379884 10 1 0 -0.705202 1.381433 0.049697 11 1 0 -0.369546 0.381083 1.455677 12 6 0 -1.895781 -0.400605 0.187809 13 1 0 -1.867466 -1.474962 0.389567 14 6 0 -3.076722 0.143661 -0.174227 15 1 0 -3.999281 -0.426590 -0.217775 16 1 0 -3.135478 1.204253 -0.421172 --------------------------------------------------------------------- Rotational constants (GHZ): 18.0118527 1.2890578 1.2569340 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.0968125692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.31D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\631anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999276 -0.038008 -0.000492 0.001571 Ang= -4.36 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609427828 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006216278 0.004541903 0.009129918 2 1 -0.000102889 -0.000425770 -0.000600397 3 1 0.005133459 -0.000498714 0.000846027 4 6 -0.001155493 -0.005328941 -0.005719122 5 1 -0.002282254 0.001011128 -0.000261284 6 6 0.002865800 -0.001171782 -0.002018310 7 1 0.001165352 0.001542197 -0.001303837 8 1 -0.000376067 0.000003420 -0.000381060 9 6 -0.001088677 0.002019503 0.001069240 10 1 0.000021126 -0.001026366 0.000707997 11 1 -0.000167789 -0.000633262 -0.000335644 12 6 -0.002204109 0.002803484 0.018085540 13 1 0.001982433 0.000868139 -0.000778150 14 6 0.003344694 -0.001314860 -0.019899220 15 1 -0.002292531 -0.001221415 -0.000772020 16 1 0.001373223 -0.001168664 0.002230322 ------------------------------------------------------------------- Cartesian Forces: Max 0.019899220 RMS 0.004647312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018304360 RMS 0.002886264 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.45D-04 DEPred=-2.77D-03 R= 2.33D-01 Trust test= 2.33D-01 RLast= 6.11D-01 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.00237 0.00237 0.00238 0.00245 Eigenvalues --- 0.00272 0.00362 0.02026 0.03284 0.03842 Eigenvalues --- 0.03920 0.05162 0.05272 0.09319 0.09390 Eigenvalues --- 0.12817 0.12877 0.14437 0.15586 0.15917 Eigenvalues --- 0.15991 0.16017 0.16145 0.20685 0.21450 Eigenvalues --- 0.21911 0.22061 0.27296 0.28372 0.28484 Eigenvalues --- 0.28868 0.33735 0.37069 0.37106 0.37201 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37289 0.50163 RFO step: Lambda=-2.77659432D-03 EMin= 1.73521509D-03 Quartic linear search produced a step of -0.41248. Iteration 1 RMS(Cart)= 0.07258948 RMS(Int)= 0.01700715 Iteration 2 RMS(Cart)= 0.01850306 RMS(Int)= 0.00248048 Iteration 3 RMS(Cart)= 0.00075841 RMS(Int)= 0.00235423 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00235423 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00235423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05550 0.00048 -0.00218 0.00746 0.00528 2.06077 R2 2.05535 -0.00075 -0.00345 0.00660 0.00315 2.05850 R3 2.53647 -0.01006 -0.00626 -0.00375 -0.01001 2.52646 R4 2.06092 0.00086 -0.00144 0.00683 0.00539 2.06632 R5 2.85694 -0.00410 -0.00498 0.00213 -0.00285 2.85409 R6 2.08329 -0.00130 -0.00260 0.00242 -0.00018 2.08311 R7 2.07624 -0.00003 -0.00183 0.00350 0.00167 2.07791 R8 2.91348 0.00088 -0.00155 0.00254 0.00100 2.91447 R9 2.07873 -0.00094 -0.00360 0.00428 0.00068 2.07941 R10 2.08031 -0.00002 -0.00299 0.00781 0.00482 2.08513 R11 2.84300 -0.00133 0.00108 0.00126 0.00234 2.84534 R12 2.06642 -0.00076 -0.00618 0.01213 0.00595 2.07237 R13 2.55072 -0.01830 -0.01095 -0.01926 -0.03022 2.52051 R14 2.05120 0.00016 -0.00028 0.00352 0.00324 2.05444 R15 2.06083 -0.00116 -0.00445 0.00684 0.00239 2.06322 A1 2.03875 -0.00052 -0.00075 0.00057 -0.00840 2.03035 A2 2.11693 0.00061 0.00365 0.00625 0.00176 2.11868 A3 2.12217 0.00033 -0.00100 0.01200 0.00286 2.12503 A4 2.07294 0.00055 0.00409 -0.00772 -0.00334 2.06960 A5 2.19003 -0.00100 -0.00418 0.00635 0.00245 2.19249 A6 2.01982 0.00047 -0.00002 0.00063 0.00089 2.02070 A7 1.91894 -0.00137 -0.00805 0.00653 -0.00153 1.91740 A8 1.91157 0.00007 0.00280 -0.00378 -0.00098 1.91059 A9 1.97787 0.00028 0.00001 -0.00515 -0.00514 1.97273 A10 1.84740 0.00038 0.00124 0.00531 0.00655 1.85395 A11 1.89195 0.00061 0.00318 -0.00370 -0.00052 1.89143 A12 1.91150 0.00005 0.00086 0.00154 0.00241 1.91390 A13 1.91365 0.00035 0.00052 -0.00160 -0.00114 1.91251 A14 1.89490 -0.00020 0.00039 -0.00132 -0.00089 1.89402 A15 1.97772 -0.00005 0.00251 -0.01309 -0.01060 1.96712 A16 1.85033 0.00027 0.00289 0.00123 0.00412 1.85445 A17 1.92204 -0.00057 -0.00598 0.00248 -0.00356 1.91849 A18 1.90058 0.00022 -0.00022 0.01332 0.01312 1.91370 A19 2.02213 0.00030 -0.00457 0.00601 0.00181 2.02394 A20 2.20253 -0.00298 -0.00296 -0.01136 -0.01396 2.18857 A21 2.05817 0.00269 0.00715 0.00408 0.01157 2.06974 A22 2.14425 -0.00286 -0.00065 -0.02075 -0.02893 2.11533 A23 2.09442 0.00356 0.00660 0.02225 0.02132 2.11574 A24 2.04435 -0.00069 -0.00690 0.00275 -0.01185 2.03250 D1 3.12973 -0.00028 -0.00697 0.03515 0.02873 -3.12472 D2 -0.04331 0.00052 0.02283 0.00534 0.02862 -0.01469 D3 -0.12633 0.00414 0.05766 0.23607 0.29329 0.16696 D4 2.98382 0.00494 0.08746 0.20626 0.29317 -3.00619 D5 -1.77038 -0.00083 0.04208 -0.14549 -0.10345 -1.87383 D6 0.25262 -0.00112 0.04058 -0.13753 -0.09698 0.15564 D7 2.39263 -0.00082 0.04379 -0.14192 -0.09816 2.29447 D8 1.34062 -0.00005 0.07098 -0.17463 -0.10363 1.23699 D9 -2.91957 -0.00034 0.06948 -0.16667 -0.09716 -3.01673 D10 -0.77956 -0.00004 0.07269 -0.17106 -0.09834 -0.87789 D11 1.00298 -0.00017 -0.00281 0.00774 0.00493 1.00791 D12 -1.01116 -0.00058 -0.00676 0.00788 0.00112 -1.01004 D13 -3.12506 -0.00069 -0.00841 0.00043 -0.00796 -3.13302 D14 -1.13227 0.00095 0.00517 0.00551 0.01066 -1.12161 D15 3.13677 0.00054 0.00122 0.00564 0.00685 -3.13956 D16 1.02287 0.00043 -0.00043 -0.00180 -0.00223 1.02064 D17 -3.14015 0.00014 0.00147 0.00041 0.00186 -3.13828 D18 1.12889 -0.00026 -0.00248 0.00054 -0.00194 1.12695 D19 -0.98501 -0.00038 -0.00413 -0.00690 -0.01103 -0.99603 D20 0.88509 0.00006 -0.06512 0.15770 0.09242 0.97750 D21 -2.28569 0.00060 -0.03033 0.10458 0.07433 -2.21136 D22 3.03561 0.00004 -0.06715 0.14805 0.08079 3.11641 D23 -0.13516 0.00058 -0.03236 0.09493 0.06271 -0.07245 D24 -1.22561 0.00018 -0.06712 0.15855 0.09132 -1.13429 D25 1.88680 0.00072 -0.03233 0.10543 0.07324 1.96004 D26 -3.05051 -0.00241 -0.06194 -0.05127 -0.11234 3.12033 D27 0.07136 -0.00170 -0.08598 0.21287 0.12639 0.19776 D28 0.06136 -0.00190 -0.02617 -0.10535 -0.13102 -0.06966 D29 -3.09995 -0.00119 -0.05021 0.15879 0.10771 -2.99224 Item Value Threshold Converged? Maximum Force 0.018304 0.000450 NO RMS Force 0.002886 0.000300 NO Maximum Displacement 0.384072 0.001800 NO RMS Displacement 0.083783 0.001200 NO Predicted change in Energy=-2.633607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.463608 -5.123531 -0.570897 2 1 0 3.446526 -6.210947 -0.651261 3 1 0 3.752377 -4.577234 -1.467985 4 6 0 3.304143 -4.509625 0.606012 5 1 0 3.313231 -3.416507 0.631252 6 6 0 3.069524 -5.195279 1.931116 7 1 0 2.023491 -5.050810 2.247477 8 1 0 3.207530 -6.279664 1.812165 9 6 0 3.992554 -4.674606 3.051617 10 1 0 3.850933 -3.590025 3.171835 11 1 0 5.040493 -4.816147 2.736518 12 6 0 3.760732 -5.371094 4.366250 13 1 0 3.852679 -6.463808 4.353428 14 6 0 3.509102 -4.765376 5.527627 15 1 0 3.332504 -5.337948 6.434766 16 1 0 3.272656 -3.700358 5.570920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090515 0.000000 3 H 1.089310 1.851919 0.000000 4 C 1.336946 2.120260 2.122958 0.000000 5 H 2.093252 3.077580 2.438633 1.093447 0.000000 6 C 2.533874 2.800425 3.521670 1.510320 2.216545 7 H 3.165827 3.431272 4.125286 2.151129 2.635633 8 H 2.661053 2.475946 3.735575 2.144103 3.098935 9 C 3.688349 4.045960 4.527027 2.545999 2.811131 10 H 4.063213 4.652831 4.744705 2.779945 2.602652 11 H 3.676961 3.995402 4.403881 2.765488 3.061792 12 C 4.952271 5.097008 5.888004 3.884584 4.239207 13 H 5.118270 5.027505 6.120300 4.261789 4.840624 14 C 6.109200 6.346041 7.002369 4.932515 5.082548 15 H 7.010169 7.140512 7.950375 5.887385 6.113353 16 H 6.307440 6.711842 7.109517 5.030529 4.947984 6 7 8 9 10 6 C 0.000000 7 H 1.102334 0.000000 8 H 1.099584 1.761115 0.000000 9 C 1.542273 2.159948 2.174561 0.000000 10 H 2.174126 2.515526 3.081693 1.100375 0.000000 11 H 2.162668 3.065376 2.521124 1.103403 1.762933 12 C 2.537431 2.758584 2.766746 1.505688 2.146385 13 H 2.844309 3.126903 2.628335 2.217097 3.107216 14 C 3.648689 3.612187 4.023514 2.524399 2.654817 15 H 4.513577 4.396516 4.719204 3.510183 3.737743 16 H 3.940080 3.798606 4.559090 2.795407 2.470260 11 12 13 14 15 11 H 0.000000 12 C 2.145177 0.000000 13 H 2.596168 1.096651 0.000000 14 C 3.184026 1.333794 2.093193 0.000000 15 H 4.106890 2.112638 2.422831 1.087165 0.000000 16 H 3.521942 2.116792 3.074958 1.091808 1.852435 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.054892 -0.179953 0.098421 2 1 0 3.133954 -1.264214 0.184153 3 1 0 3.939557 0.392359 0.374870 4 6 0 1.887149 0.414289 -0.167429 5 1 0 1.863517 1.503618 -0.259237 6 6 0 0.572266 -0.292785 -0.395901 7 1 0 0.301972 -0.245052 -1.463517 8 1 0 0.683137 -1.359793 -0.154475 9 6 0 -0.586384 0.307509 0.426159 10 1 0 -0.698363 1.374380 0.181063 11 1 0 -0.317428 0.262863 1.495350 12 6 0 -1.890946 -0.410074 0.201913 13 1 0 -1.884116 -1.489810 0.393663 14 6 0 -3.039178 0.167636 -0.154206 15 1 0 -3.938812 -0.420627 -0.317099 16 1 0 -3.070216 1.206540 -0.488512 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2655050 1.3095260 1.2818590 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8010572482 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\631anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 -0.023881 -0.000485 0.001073 Ang= -2.74 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609146366 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009297394 -0.000570790 0.004646771 2 1 0.000002256 0.001244407 -0.000153798 3 1 -0.006536898 -0.000025642 -0.000036023 4 6 -0.003051649 -0.000592406 -0.001911502 5 1 0.002399955 -0.000941921 0.000880710 6 6 -0.003969392 -0.001038113 -0.003892311 7 1 0.001177807 0.000539596 0.000067578 8 1 -0.000400932 0.000868455 -0.000062397 9 6 -0.000060102 0.001124596 -0.000609577 10 1 0.000206493 -0.001417942 0.000515103 11 1 -0.001846778 -0.000335527 0.000793698 12 6 0.006110954 -0.002174871 0.000686487 13 1 0.001746048 0.003176285 -0.000509676 14 6 -0.014365440 -0.000021939 -0.002922536 15 1 0.002241568 0.000848421 0.000834246 16 1 0.007048715 -0.000682610 0.001673227 ------------------------------------------------------------------- Cartesian Forces: Max 0.014365440 RMS 0.003373742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006333564 RMS 0.001776781 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 2.81D-04 DEPred=-2.63D-03 R=-1.07D-01 Trust test=-1.07D-01 RLast= 5.77D-01 DXMaxT set to 7.14D-01 ITU= -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52979. Iteration 1 RMS(Cart)= 0.04499039 RMS(Int)= 0.00209680 Iteration 2 RMS(Cart)= 0.00203914 RMS(Int)= 0.00064120 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00064120 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06077 -0.00123 -0.00280 0.00000 -0.00280 2.05798 R2 2.05850 -0.00172 -0.00167 0.00000 -0.00167 2.05683 R3 2.52646 -0.00389 0.00530 0.00000 0.00530 2.53176 R4 2.06632 -0.00090 -0.00286 0.00000 -0.00286 2.06346 R5 2.85409 -0.00308 0.00151 0.00000 0.00151 2.85560 R6 2.08311 -0.00103 0.00010 0.00000 0.00010 2.08321 R7 2.07791 -0.00090 -0.00088 0.00000 -0.00088 2.07703 R8 2.91447 0.00116 -0.00053 0.00000 -0.00053 2.91395 R9 2.07941 -0.00137 -0.00036 0.00000 -0.00036 2.07905 R10 2.08513 -0.00194 -0.00255 0.00000 -0.00255 2.08258 R11 2.84534 -0.00117 -0.00124 0.00000 -0.00124 2.84410 R12 2.07237 -0.00301 -0.00315 0.00000 -0.00315 2.06922 R13 2.52051 0.00066 0.01601 0.00000 0.01601 2.53651 R14 2.05444 -0.00011 -0.00172 0.00000 -0.00172 2.05273 R15 2.06322 -0.00213 -0.00126 0.00000 -0.00126 2.06195 A1 2.03035 -0.00007 0.00445 0.00000 0.00681 2.03716 A2 2.11868 0.00042 -0.00093 0.00000 0.00143 2.12011 A3 2.12503 0.00033 -0.00152 0.00000 0.00084 2.12587 A4 2.06960 0.00104 0.00177 0.00000 0.00177 2.07137 A5 2.19249 -0.00090 -0.00130 0.00000 -0.00130 2.19119 A6 2.02070 -0.00014 -0.00047 0.00000 -0.00047 2.02023 A7 1.91740 0.00051 0.00081 0.00000 0.00081 1.91822 A8 1.91059 0.00039 0.00052 0.00000 0.00052 1.91111 A9 1.97273 -0.00142 0.00272 0.00000 0.00273 1.97545 A10 1.85395 -0.00003 -0.00347 0.00000 -0.00347 1.85048 A11 1.89143 0.00026 0.00028 0.00000 0.00028 1.89171 A12 1.91390 0.00037 -0.00127 0.00000 -0.00127 1.91263 A13 1.91251 0.00015 0.00060 0.00000 0.00062 1.91313 A14 1.89402 -0.00017 0.00047 0.00000 0.00046 1.89448 A15 1.96712 0.00090 0.00562 0.00000 0.00562 1.97274 A16 1.85445 0.00030 -0.00218 0.00000 -0.00218 1.85227 A17 1.91849 -0.00065 0.00188 0.00000 0.00190 1.92039 A18 1.91370 -0.00056 -0.00695 0.00000 -0.00695 1.90675 A19 2.02394 -0.00087 -0.00096 0.00000 -0.00095 2.02299 A20 2.18857 -0.00006 0.00740 0.00000 0.00741 2.19598 A21 2.06974 0.00095 -0.00613 0.00000 -0.00612 2.06362 A22 2.11533 0.00097 0.01532 0.00000 0.01726 2.13258 A23 2.11574 0.00139 -0.01130 0.00000 -0.00936 2.10638 A24 2.03250 -0.00084 0.00628 0.00000 0.00822 2.04072 D1 -3.12472 -0.00006 -0.01522 0.00000 -0.01523 -3.13995 D2 -0.01469 0.00016 -0.01516 0.00000 -0.01517 -0.02986 D3 0.16696 -0.00563 -0.15538 0.00000 -0.15537 0.01159 D4 -3.00619 -0.00541 -0.15532 0.00000 -0.15531 3.12168 D5 -1.87383 -0.00087 0.05481 0.00000 0.05480 -1.81902 D6 0.15564 -0.00039 0.05138 0.00000 0.05138 0.20702 D7 2.29447 -0.00061 0.05200 0.00000 0.05200 2.34648 D8 1.23699 -0.00064 0.05490 0.00000 0.05490 1.29189 D9 -3.01673 -0.00016 0.05147 0.00000 0.05147 -2.96525 D10 -0.87789 -0.00037 0.05210 0.00000 0.05210 -0.82580 D11 1.00791 0.00021 -0.00261 0.00000 -0.00261 1.00530 D12 -1.01004 -0.00013 -0.00060 0.00000 -0.00060 -1.01063 D13 -3.13302 0.00011 0.00422 0.00000 0.00422 -3.12881 D14 -1.12161 0.00031 -0.00565 0.00000 -0.00564 -1.12726 D15 -3.13956 -0.00003 -0.00363 0.00000 -0.00363 3.13999 D16 1.02064 0.00021 0.00118 0.00000 0.00118 1.02182 D17 -3.13828 0.00000 -0.00099 0.00000 -0.00098 -3.13927 D18 1.12695 -0.00034 0.00103 0.00000 0.00103 1.12798 D19 -0.99603 -0.00010 0.00584 0.00000 0.00584 -0.99019 D20 0.97750 -0.00018 -0.04896 0.00000 -0.04895 0.92855 D21 -2.21136 0.00024 -0.03938 0.00000 -0.03938 -2.25074 D22 3.11641 0.00017 -0.04280 0.00000 -0.04280 3.07361 D23 -0.07245 0.00059 -0.03322 0.00000 -0.03323 -0.10568 D24 -1.13429 -0.00018 -0.04838 0.00000 -0.04838 -1.18267 D25 1.96004 0.00025 -0.03880 0.00000 -0.03881 1.92123 D26 3.12033 0.00197 0.05952 0.00000 0.05944 -3.10341 D27 0.19776 -0.00633 -0.06696 0.00000 -0.06690 0.13086 D28 -0.06966 0.00236 0.06941 0.00000 0.06935 -0.00031 D29 -2.99224 -0.00594 -0.05707 0.00000 -0.05698 -3.04922 Item Value Threshold Converged? Maximum Force 0.006334 0.000450 NO RMS Force 0.001777 0.000300 NO Maximum Displacement 0.201995 0.001800 NO RMS Displacement 0.044693 0.001200 NO Predicted change in Energy=-1.013560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.482979 -5.127337 -0.585509 2 1 0 3.449749 -6.212466 -0.671450 3 1 0 3.645486 -4.568316 -1.505161 4 6 0 3.341567 -4.514695 0.597542 5 1 0 3.380871 -3.423976 0.630879 6 6 0 3.089147 -5.203233 1.918785 7 1 0 2.033228 -5.080045 2.210526 8 1 0 3.248338 -6.284807 1.805147 9 6 0 3.975158 -4.667606 3.061515 10 1 0 3.814403 -3.585399 3.177248 11 1 0 5.031646 -4.791044 2.773216 12 6 0 3.733322 -5.367695 4.371671 13 1 0 3.802362 -6.460289 4.350191 14 6 0 3.485989 -4.770007 5.547797 15 1 0 3.353908 -5.333733 6.466883 16 1 0 3.323931 -3.692310 5.601564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089035 0.000000 3 H 1.088427 1.853812 0.000000 4 C 1.339752 2.122374 2.125230 0.000000 5 H 2.095582 3.078390 2.437664 1.091936 0.000000 6 C 2.536208 2.803195 3.526477 1.511120 2.215752 7 H 3.149893 3.405099 4.082594 2.152461 2.655935 8 H 2.666463 2.485826 3.749961 2.144830 3.095290 9 C 3.708689 4.074025 4.579637 2.548722 2.794241 10 H 4.079921 4.674071 4.787444 2.782455 2.588050 11 H 3.713825 4.048279 4.502839 2.768808 3.030436 12 C 4.969314 5.121243 5.931600 3.889105 4.230342 13 H 5.122489 5.040102 6.155430 4.252063 4.819764 14 C 6.143707 6.384437 7.057644 4.958938 5.098915 15 H 7.056592 7.192855 8.014011 5.926225 6.140590 16 H 6.353303 6.761488 7.167728 5.071180 4.978248 6 7 8 9 10 6 C 0.000000 7 H 1.102385 0.000000 8 H 1.099116 1.758486 0.000000 9 C 1.541994 2.159950 2.173032 0.000000 10 H 2.174193 2.518155 3.080567 1.100185 0.000000 11 H 2.161772 3.064417 2.519657 1.102053 1.760257 12 C 2.541390 2.764708 2.768276 1.505031 2.147045 13 H 2.828533 3.100496 2.610553 2.214556 3.104985 14 C 3.676262 3.652946 4.044567 2.536015 2.670328 15 H 4.557667 4.463757 4.758936 3.525083 3.753721 16 H 3.987590 3.884696 4.597775 2.797704 2.475742 11 12 13 14 15 11 H 0.000000 12 C 2.138512 0.000000 13 H 2.604682 1.094983 0.000000 14 C 3.176129 1.342265 2.095568 0.000000 15 H 4.092981 2.129559 2.439391 1.086256 0.000000 16 H 3.481818 2.118290 3.075148 1.091139 1.855787 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.069497 -0.175160 0.104493 2 1 0 3.156261 -1.256232 0.203240 3 1 0 3.982547 0.402960 0.234066 4 6 0 1.892839 0.411547 -0.152776 5 1 0 1.858413 1.499105 -0.244184 6 6 0 0.581835 -0.307479 -0.371303 7 1 0 0.330217 -0.311323 -1.444581 8 1 0 0.689012 -1.362134 -0.081007 9 6 0 -0.593354 0.324509 0.401527 10 1 0 -0.702566 1.379600 0.109525 11 1 0 -0.345198 0.328157 1.475270 12 6 0 -1.893683 -0.404689 0.195286 13 1 0 -1.875198 -1.481336 0.393976 14 6 0 -3.059426 0.154664 -0.165053 15 1 0 -3.973062 -0.424525 -0.263857 16 1 0 -3.106667 1.205378 -0.455488 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6681080 1.2982770 1.2681053 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.4111516839 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.31D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\631anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.010466 -0.000240 0.000490 Ang= -1.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.013424 0.000240 -0.000583 Ang= 1.54 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610430216 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001007707 0.002667066 0.006750462 2 1 -0.000026066 0.000470623 -0.000364627 3 1 -0.000406282 -0.000644321 0.001061810 4 6 -0.001932559 -0.003303670 -0.004255867 5 1 -0.000111103 -0.000017684 0.000240231 6 6 -0.000307588 -0.001062962 -0.002944461 7 1 0.001167165 0.001070162 -0.000657400 8 1 -0.000394545 0.000422664 -0.000233379 9 6 -0.000642671 0.001572021 0.000320291 10 1 0.000109432 -0.001203428 0.000615907 11 1 -0.000974449 -0.000507688 0.000183264 12 6 0.001552281 0.000699263 0.010231883 13 1 0.001922977 0.001973227 -0.000618852 14 6 -0.004837584 -0.000715787 -0.012028551 15 1 -0.000189683 -0.000241313 -0.000207429 16 1 0.004062969 -0.001178174 0.001906717 ------------------------------------------------------------------- Cartesian Forces: Max 0.012028551 RMS 0.002935827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009825057 RMS 0.001842149 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 ITU= 0 -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00237 0.00237 0.00238 0.00245 Eigenvalues --- 0.00264 0.01032 0.02204 0.03220 0.03891 Eigenvalues --- 0.03921 0.05135 0.05279 0.09277 0.09345 Eigenvalues --- 0.12671 0.12843 0.13783 0.15232 0.15623 Eigenvalues --- 0.15994 0.16014 0.16039 0.20734 0.21426 Eigenvalues --- 0.21832 0.21987 0.27120 0.28181 0.28471 Eigenvalues --- 0.28827 0.33978 0.36302 0.37080 0.37208 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37236 0.42782 RFO step: Lambda=-4.66709940D-03 EMin= 2.12555430D-03 Quartic linear search produced a step of 0.00047. Iteration 1 RMS(Cart)= 0.06308081 RMS(Int)= 0.01679155 Iteration 2 RMS(Cart)= 0.01692467 RMS(Int)= 0.00217131 Iteration 3 RMS(Cart)= 0.00071908 RMS(Int)= 0.00204833 Iteration 4 RMS(Cart)= 0.00000192 RMS(Int)= 0.00204833 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00204833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05798 -0.00044 0.00000 0.00353 0.00353 2.06151 R2 2.05683 -0.00129 0.00000 -0.00475 -0.00475 2.05208 R3 2.53176 -0.00766 0.00000 -0.04816 -0.04816 2.48360 R4 2.06346 -0.00001 0.00000 0.00639 0.00639 2.06985 R5 2.85560 -0.00362 0.00000 -0.02545 -0.02545 2.83016 R6 2.08321 -0.00117 0.00000 -0.00754 -0.00754 2.07567 R7 2.07703 -0.00045 0.00000 -0.00181 -0.00181 2.07522 R8 2.91395 0.00101 0.00000 -0.00005 -0.00005 2.91390 R9 2.07905 -0.00114 0.00000 -0.00898 -0.00898 2.07007 R10 2.08258 -0.00092 0.00000 0.00028 0.00028 2.08286 R11 2.84410 -0.00128 0.00000 0.00371 0.00371 2.84781 R12 2.06922 -0.00183 0.00000 -0.00736 -0.00736 2.06186 R13 2.53651 -0.00983 -0.00001 -0.09365 -0.09366 2.44286 R14 2.05273 -0.00003 0.00000 0.00575 0.00575 2.05848 R15 2.06195 -0.00167 0.00000 -0.00909 -0.00909 2.05287 A1 2.03716 -0.00026 0.00000 -0.01819 -0.01876 2.01840 A2 2.12011 0.00054 0.00000 0.01614 0.01557 2.13568 A3 2.12587 -0.00028 0.00000 0.00258 0.00201 2.12789 A4 2.07137 0.00078 0.00000 0.00700 0.00631 2.07768 A5 2.19119 -0.00099 0.00000 -0.00507 -0.00575 2.18543 A6 2.02023 0.00023 0.00000 -0.00013 -0.00082 2.01942 A7 1.91822 -0.00049 0.00000 -0.02159 -0.02163 1.89659 A8 1.91111 0.00020 0.00000 0.00526 0.00533 1.91644 A9 1.97545 -0.00048 0.00000 -0.01198 -0.01205 1.96340 A10 1.85048 0.00019 0.00000 0.01571 0.01565 1.86614 A11 1.89171 0.00043 0.00000 0.00722 0.00695 1.89865 A12 1.91263 0.00019 0.00000 0.00721 0.00718 1.91981 A13 1.91313 0.00024 0.00000 0.00182 0.00150 1.91463 A14 1.89448 -0.00018 0.00000 -0.00209 -0.00205 1.89242 A15 1.97274 0.00042 0.00000 -0.01116 -0.01129 1.96145 A16 1.85227 0.00029 0.00000 0.01471 0.01482 1.86709 A17 1.92039 -0.00062 0.00000 -0.02313 -0.02323 1.89715 A18 1.90675 -0.00016 0.00000 0.02194 0.02203 1.92878 A19 2.02299 -0.00023 0.00000 -0.00698 -0.00772 2.01527 A20 2.19598 -0.00161 0.00000 -0.03488 -0.03564 2.16034 A21 2.06362 0.00186 0.00000 0.04417 0.04338 2.10701 A22 2.13258 -0.00130 -0.00001 -0.03674 -0.04631 2.08627 A23 2.10638 0.00228 0.00001 0.08195 0.07241 2.17879 A24 2.04072 -0.00072 0.00000 -0.02481 -0.03450 2.00622 D1 -3.13995 -0.00017 0.00001 0.01365 0.01356 -3.12639 D2 -0.02986 0.00035 0.00001 0.08567 0.08574 0.05588 D3 0.01159 -0.00045 0.00006 -0.05187 -0.05187 -0.04029 D4 3.12168 0.00007 0.00006 0.02015 0.02030 -3.14120 D5 -1.81902 -0.00084 -0.00002 -0.12958 -0.12941 -1.94843 D6 0.20702 -0.00078 -0.00002 -0.11992 -0.11991 0.08711 D7 2.34648 -0.00071 -0.00002 -0.11507 -0.11513 2.23135 D8 1.29189 -0.00033 -0.00002 -0.05931 -0.05926 1.23263 D9 -2.96525 -0.00026 -0.00002 -0.04965 -0.04976 -3.01501 D10 -0.82580 -0.00020 -0.00002 -0.04480 -0.04498 -0.87078 D11 1.00530 0.00001 0.00000 0.00683 0.00683 1.01213 D12 -1.01063 -0.00037 0.00000 -0.01053 -0.01054 -1.02118 D13 -3.12881 -0.00031 0.00000 -0.02959 -0.02960 3.12478 D14 -1.12726 0.00064 0.00000 0.03710 0.03716 -1.09009 D15 3.13999 0.00027 0.00000 0.01975 0.01980 -3.12340 D16 1.02182 0.00032 0.00000 0.00068 0.00074 1.02256 D17 -3.13927 0.00008 0.00000 0.01059 0.01055 -3.12871 D18 1.12798 -0.00030 0.00000 -0.00676 -0.00681 1.12117 D19 -0.99019 -0.00024 0.00000 -0.02583 -0.02588 -1.01607 D20 0.92855 -0.00005 0.00002 0.02050 0.02082 0.94937 D21 -2.25074 0.00043 0.00002 0.09516 0.09461 -2.15613 D22 3.07361 0.00011 0.00002 -0.00221 -0.00159 3.07202 D23 -0.10568 0.00059 0.00001 0.07245 0.07221 -0.03348 D24 -1.18267 0.00001 0.00002 0.01507 0.01549 -1.16718 D25 1.92123 0.00049 0.00002 0.08973 0.08928 2.01051 D26 -3.10341 -0.00040 -0.00002 -0.06985 -0.07114 3.10863 D27 0.13086 -0.00386 0.00003 -0.33769 -0.33761 -0.20675 D28 -0.00031 0.00004 -0.00003 0.00534 0.00526 0.00495 D29 -3.04922 -0.00342 0.00002 -0.26250 -0.26121 2.97275 Item Value Threshold Converged? Maximum Force 0.009825 0.000450 NO RMS Force 0.001842 0.000300 NO Maximum Displacement 0.318950 0.001800 NO RMS Displacement 0.072973 0.001200 NO Predicted change in Energy=-3.077794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.522077 -5.114468 -0.523665 2 1 0 3.530261 -6.200315 -0.628264 3 1 0 3.672086 -4.552808 -1.440858 4 6 0 3.285681 -4.520018 0.624395 5 1 0 3.276448 -3.425473 0.664460 6 6 0 3.068764 -5.219687 1.930679 7 1 0 2.022324 -5.080921 2.234295 8 1 0 3.224566 -6.299422 1.804792 9 6 0 3.985417 -4.681332 3.047633 10 1 0 3.816651 -3.606862 3.178041 11 1 0 5.033135 -4.806188 2.728972 12 6 0 3.748846 -5.371111 4.366448 13 1 0 3.821245 -6.459606 4.346217 14 6 0 3.438957 -4.750000 5.456988 15 1 0 3.252914 -5.320951 6.365819 16 1 0 3.492712 -3.673798 5.594889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090904 0.000000 3 H 1.085913 1.842471 0.000000 4 C 1.314266 2.110065 2.101346 0.000000 5 H 2.079586 3.071694 2.420698 1.095317 0.000000 6 C 2.498073 2.778993 3.489411 1.497654 2.205821 7 H 3.139542 3.423618 4.062926 2.121900 2.603404 8 H 2.629513 2.454187 3.712839 2.136200 3.092350 9 C 3.627184 4.003336 4.501250 2.527397 2.785558 10 H 4.007777 4.614756 4.716984 2.763492 2.577365 11 H 3.599719 3.933605 4.393647 2.750406 3.042126 12 C 4.902091 5.067791 5.865178 3.865468 4.208726 13 H 5.061091 4.989726 6.094946 4.230932 4.801885 14 C 5.992324 6.256360 6.904600 4.840489 4.974846 15 H 6.897831 7.054602 7.855569 5.797113 6.008235 16 H 6.285944 6.716571 7.092712 5.046262 4.941413 6 7 8 9 10 6 C 0.000000 7 H 1.098396 0.000000 8 H 1.098157 1.764823 0.000000 9 C 1.541968 2.162157 2.177559 0.000000 10 H 2.171739 2.506614 3.079976 1.095433 0.000000 11 H 2.160325 3.063522 2.520868 1.102201 1.766318 12 C 2.533458 2.758834 2.774655 1.506994 2.128258 13 H 2.817525 3.097919 2.615440 2.208060 3.082662 14 C 3.576660 3.535832 3.973060 2.471502 2.577404 15 H 4.440116 4.317576 4.664888 3.457749 3.663036 16 H 3.999492 3.928820 4.618510 2.783235 2.439379 11 12 13 14 15 11 H 0.000000 12 C 2.156354 0.000000 13 H 2.611120 1.091088 0.000000 14 C 3.160163 1.292705 2.074297 0.000000 15 H 4.081768 2.060570 2.387118 1.089299 0.000000 16 H 3.445097 2.110816 3.070479 1.086332 1.834380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005320 -0.159647 0.134752 2 1 0 3.109588 -1.239514 0.249142 3 1 0 3.916608 0.416752 0.263305 4 6 0 1.866345 0.405964 -0.197085 5 1 0 1.826608 1.494610 -0.311063 6 6 0 0.568584 -0.315453 -0.392896 7 1 0 0.302240 -0.277103 -1.457820 8 1 0 0.688896 -1.375231 -0.131467 9 6 0 -0.580164 0.303254 0.428836 10 1 0 -0.704534 1.356551 0.154847 11 1 0 -0.298829 0.278922 1.494249 12 6 0 -1.889751 -0.410215 0.212095 13 1 0 -1.872074 -1.486943 0.387647 14 6 0 -2.968638 0.175195 -0.193349 15 1 0 -3.870293 -0.413827 -0.356580 16 1 0 -3.108382 1.251195 -0.246380 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0940017 1.3457480 1.3172810 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8233648712 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\631anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.008080 -0.000059 0.000359 Ang= -0.93 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607009883 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001344333 -0.011417282 -0.022643740 2 1 0.001405758 0.001167109 0.001360504 3 1 0.000549124 0.000685268 -0.000835924 4 6 0.000580800 0.012471010 0.016406910 5 1 -0.001076747 -0.001967009 0.000066349 6 6 -0.001789087 0.000437510 0.000945824 7 1 -0.000970744 -0.000725520 0.002516887 8 1 -0.000630774 0.000118802 0.000211695 9 6 0.004121719 -0.002910999 0.000395833 10 1 0.000731651 0.001713561 -0.001048900 11 1 -0.001149611 -0.000093864 0.000165929 12 6 0.010721542 -0.016883717 -0.050135853 13 1 -0.003121395 -0.000554253 0.000634225 14 6 -0.004007511 0.013532485 0.055573167 15 1 -0.000438934 0.002142455 0.001660309 16 1 -0.006270123 0.002284445 -0.005273215 ------------------------------------------------------------------- Cartesian Forces: Max 0.055573167 RMS 0.012430851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.055032013 RMS 0.007593275 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 7 10 9 DE= 3.42D-03 DEPred=-3.08D-03 R=-1.11D+00 Trust test=-1.11D+00 RLast= 5.51D-01 DXMaxT set to 3.57D-01 ITU= -1 0 -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70492. Iteration 1 RMS(Cart)= 0.04813271 RMS(Int)= 0.00577305 Iteration 2 RMS(Cart)= 0.00577761 RMS(Int)= 0.00042875 Iteration 3 RMS(Cart)= 0.00009208 RMS(Int)= 0.00041883 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00041883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06151 -0.00128 -0.00249 0.00000 -0.00249 2.05902 R2 2.05208 0.00114 0.00335 0.00000 0.00335 2.05543 R3 2.48360 0.02424 0.03395 0.00000 0.03395 2.51755 R4 2.06985 -0.00195 -0.00450 0.00000 -0.00450 2.06534 R5 2.83016 0.00577 0.01794 0.00000 0.01794 2.84809 R6 2.07567 0.00153 0.00531 0.00000 0.00531 2.08098 R7 2.07522 -0.00023 0.00128 0.00000 0.00128 2.07649 R8 2.91390 0.00151 0.00003 0.00000 0.00003 2.91393 R9 2.07007 0.00144 0.00633 0.00000 0.00633 2.07640 R10 2.08286 -0.00113 -0.00020 0.00000 -0.00020 2.08266 R11 2.84781 0.00240 -0.00262 0.00000 -0.00262 2.84519 R12 2.06186 0.00033 0.00519 0.00000 0.00519 2.06705 R13 2.44286 0.05503 0.06602 0.00000 0.06602 2.50888 R14 2.05848 0.00034 -0.00405 0.00000 -0.00405 2.05442 R15 2.05287 0.00128 0.00640 0.00000 0.00640 2.05927 A1 2.01840 0.00072 0.01323 0.00000 0.01334 2.03174 A2 2.13568 -0.00117 -0.01097 0.00000 -0.01085 2.12482 A3 2.12789 0.00052 -0.00142 0.00000 -0.00130 2.12659 A4 2.07768 -0.00052 -0.00445 0.00000 -0.00430 2.07338 A5 2.18543 0.00171 0.00406 0.00000 0.00420 2.18963 A6 2.01942 -0.00117 0.00058 0.00000 0.00072 2.02013 A7 1.89659 0.00146 0.01525 0.00000 0.01525 1.91184 A8 1.91644 -0.00050 -0.00376 0.00000 -0.00377 1.91267 A9 1.96340 0.00097 0.00849 0.00000 0.00851 1.97191 A10 1.86614 -0.00019 -0.01104 0.00000 -0.01102 1.85511 A11 1.89865 -0.00146 -0.00490 0.00000 -0.00484 1.89381 A12 1.91981 -0.00032 -0.00506 0.00000 -0.00506 1.91476 A13 1.91463 -0.00070 -0.00106 0.00000 -0.00100 1.91364 A14 1.89242 -0.00008 0.00145 0.00000 0.00144 1.89386 A15 1.96145 0.00042 0.00796 0.00000 0.00799 1.96944 A16 1.86709 -0.00022 -0.01045 0.00000 -0.01047 1.85662 A17 1.89715 0.00094 0.01638 0.00000 0.01640 1.91355 A18 1.92878 -0.00040 -0.01553 0.00000 -0.01555 1.91323 A19 2.01527 -0.00169 0.00544 0.00000 0.00560 2.02088 A20 2.16034 0.00628 0.02513 0.00000 0.02529 2.18562 A21 2.10701 -0.00459 -0.03058 0.00000 -0.03042 2.07658 A22 2.08627 0.00617 0.03264 0.00000 0.03461 2.12088 A23 2.17879 -0.00588 -0.05104 0.00000 -0.04908 2.12971 A24 2.00622 0.00058 0.02432 0.00000 0.02628 2.03251 D1 -3.12639 -0.00106 -0.00956 0.00000 -0.00954 -3.13593 D2 0.05588 -0.00177 -0.06044 0.00000 -0.06046 -0.00458 D3 -0.04029 0.00070 0.03657 0.00000 0.03658 -0.00370 D4 -3.14120 -0.00002 -0.01431 0.00000 -0.01433 3.12765 D5 -1.94843 -0.00027 0.09123 0.00000 0.09119 -1.85725 D6 0.08711 0.00006 0.08453 0.00000 0.08452 0.17163 D7 2.23135 -0.00005 0.08116 0.00000 0.08117 2.31251 D8 1.23263 -0.00097 0.04178 0.00000 0.04176 1.27439 D9 -3.01501 -0.00065 0.03508 0.00000 0.03509 -2.97992 D10 -0.87078 -0.00075 0.03171 0.00000 0.03174 -0.83904 D11 1.01213 -0.00002 -0.00481 0.00000 -0.00481 1.00732 D12 -1.02118 0.00068 0.00743 0.00000 0.00743 -1.01374 D13 3.12478 0.00097 0.02087 0.00000 0.02087 -3.13754 D14 -1.09009 -0.00148 -0.02620 0.00000 -0.02621 -1.11630 D15 -3.12340 -0.00078 -0.01396 0.00000 -0.01397 -3.13736 D16 1.02256 -0.00049 -0.00052 0.00000 -0.00053 1.02203 D17 -3.12871 -0.00022 -0.00744 0.00000 -0.00743 -3.13615 D18 1.12117 0.00047 0.00480 0.00000 0.00481 1.12598 D19 -1.01607 0.00076 0.01824 0.00000 0.01825 -0.99782 D20 0.94937 0.00042 -0.01467 0.00000 -0.01474 0.93464 D21 -2.15613 0.00024 -0.06669 0.00000 -0.06657 -2.22270 D22 3.07202 0.00045 0.00112 0.00000 0.00099 3.07301 D23 -0.03348 0.00028 -0.05090 0.00000 -0.05085 -0.08432 D24 -1.16718 0.00052 -0.01092 0.00000 -0.01100 -1.17818 D25 2.01051 0.00034 -0.06294 0.00000 -0.06284 1.94767 D26 3.10863 0.00027 0.05015 0.00000 0.05027 -3.12429 D27 -0.20675 0.00666 0.23799 0.00000 0.23813 0.03138 D28 0.00495 0.00001 -0.00371 0.00000 -0.00385 0.00110 D29 2.97275 0.00640 0.18413 0.00000 0.18401 -3.12642 Item Value Threshold Converged? Maximum Force 0.055032 0.000450 NO RMS Force 0.007593 0.000300 NO Maximum Displacement 0.219829 0.001800 NO RMS Displacement 0.051092 0.001200 NO Predicted change in Energy=-8.237431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.494873 -5.123461 -0.567574 2 1 0 3.474088 -6.208991 -0.659176 3 1 0 3.653327 -4.563357 -1.486397 4 6 0 3.324764 -4.515679 0.605672 5 1 0 3.349340 -3.423603 0.641295 6 6 0 3.083072 -5.208358 1.922210 7 1 0 2.029828 -5.081155 2.217432 8 1 0 3.241757 -6.289266 1.804355 9 6 0 3.977888 -4.672202 3.057799 10 1 0 3.814281 -3.592388 3.178454 11 1 0 5.031953 -4.795473 2.760529 12 6 0 3.737772 -5.370116 4.370096 13 1 0 3.808112 -6.461473 4.348512 14 6 0 3.471304 -4.765368 5.521575 15 1 0 3.323342 -5.329650 6.438961 16 1 0 3.376384 -3.682420 5.597100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089586 0.000000 3 H 1.087685 1.850549 0.000000 4 C 1.332232 2.118830 2.118249 0.000000 5 H 2.090947 3.076552 2.432800 1.092933 0.000000 6 C 2.525037 2.796017 3.515653 1.507147 2.212915 7 H 3.147126 3.410685 4.077034 2.143453 2.640606 8 H 2.655036 2.475764 3.738610 2.142275 3.094561 9 C 3.685141 4.053571 4.557071 2.542439 2.791696 10 H 4.059425 4.657226 4.767549 2.776923 2.584925 11 H 3.680551 4.014892 4.471115 2.763365 3.033870 12 C 4.949790 5.105567 5.912402 3.882206 4.224187 13 H 5.104537 5.025163 6.137831 4.246009 4.814830 14 C 6.099715 6.347105 7.013246 4.924421 5.062840 15 H 7.011667 7.153986 7.969152 5.889806 6.103001 16 H 6.331970 6.747896 7.143436 5.060765 4.962633 6 7 8 9 10 6 C 0.000000 7 H 1.101208 0.000000 8 H 1.098833 1.760380 0.000000 9 C 1.541986 2.160647 2.174375 0.000000 10 H 2.173517 2.514810 3.080436 1.098783 0.000000 11 H 2.161340 3.064200 2.520017 1.102097 1.762044 12 C 2.539084 2.763066 2.770179 1.505611 2.141538 13 H 2.825407 3.099851 2.612116 2.212748 3.098504 14 C 3.647245 3.618693 4.024013 2.517042 2.642675 15 H 4.524763 4.422243 4.733613 3.506127 3.726930 16 H 3.989904 3.897670 4.604203 2.790972 2.459615 11 12 13 14 15 11 H 0.000000 12 C 2.143787 0.000000 13 H 2.606728 1.093834 0.000000 14 C 3.171736 1.327641 2.089567 0.000000 15 H 4.090912 2.110354 2.426108 1.087154 0.000000 16 H 3.467842 2.117654 3.077092 1.089721 1.850651 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.050893 -0.170632 0.113414 2 1 0 3.142757 -1.251466 0.216157 3 1 0 3.963455 0.406931 0.242679 4 6 0 1.884990 0.410306 -0.165911 5 1 0 1.848929 1.498272 -0.263553 6 6 0 0.578008 -0.309681 -0.377828 7 1 0 0.321994 -0.300728 -1.448825 8 1 0 0.689471 -1.365994 -0.096382 9 6 0 -0.589679 0.317882 0.409822 10 1 0 -0.703759 1.372554 0.123506 11 1 0 -0.331647 0.312934 1.481276 12 6 0 -1.892483 -0.407119 0.200206 13 1 0 -1.873962 -1.483933 0.391521 14 6 0 -3.033072 0.160237 -0.173686 15 1 0 -3.944588 -0.420314 -0.292016 16 1 0 -3.104591 1.225779 -0.390469 --------------------------------------------------------------------- Rotational constants (GHZ): 17.4954774 1.3119299 1.2820904 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1056702382 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.31D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\631anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002763 -0.000027 0.000104 Ang= -0.32 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005332 0.000030 -0.000254 Ang= 0.61 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611121309 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000603880 -0.001262468 -0.001488226 2 1 0.000408527 0.000680093 0.000130713 3 1 -0.000131624 -0.000265324 0.000506703 4 6 -0.000713965 0.001052989 0.001481781 5 1 -0.000408827 -0.000595881 0.000193642 6 6 -0.000688197 -0.000523711 -0.001882124 7 1 0.000541161 0.000548514 0.000262758 8 1 -0.000470081 0.000337625 -0.000106577 9 6 0.000623864 0.000167249 0.000402604 10 1 0.000299037 -0.000358520 0.000129777 11 1 -0.001031952 -0.000387695 0.000188104 12 6 0.003168858 -0.003035288 -0.005956209 13 1 0.000378208 0.001279933 -0.000135012 14 6 -0.003195224 0.002673855 0.006211181 15 1 -0.000187160 0.000485543 0.000203999 16 1 0.000803495 -0.000796914 -0.000143112 ------------------------------------------------------------------- Cartesian Forces: Max 0.006211181 RMS 0.001651919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007031940 RMS 0.000973218 Search for a local minimum. Step number 11 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 8 7 10 9 11 ITU= 0 -1 0 -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00237 0.00237 0.00238 0.00240 Eigenvalues --- 0.00261 0.01839 0.03008 0.03557 0.03917 Eigenvalues --- 0.03975 0.05184 0.05286 0.09235 0.09324 Eigenvalues --- 0.12751 0.12827 0.14930 0.15598 0.15978 Eigenvalues --- 0.16005 0.16023 0.16426 0.20848 0.21509 Eigenvalues --- 0.21977 0.22001 0.26990 0.28331 0.28437 Eigenvalues --- 0.29633 0.33881 0.37041 0.37122 0.37222 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37301 0.60987 RFO step: Lambda=-9.37082166D-04 EMin= 2.13460023D-03 Quartic linear search produced a step of -0.00044. Iteration 1 RMS(Cart)= 0.08552351 RMS(Int)= 0.00439185 Iteration 2 RMS(Cart)= 0.00511842 RMS(Int)= 0.00039114 Iteration 3 RMS(Cart)= 0.00001450 RMS(Int)= 0.00039098 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05902 -0.00070 0.00000 -0.00213 -0.00213 2.05689 R2 2.05543 -0.00058 0.00000 -0.00261 -0.00261 2.05282 R3 2.51755 0.00125 0.00001 -0.00280 -0.00280 2.51476 R4 2.06534 -0.00060 0.00000 -0.00159 -0.00159 2.06375 R5 2.84809 -0.00094 0.00000 -0.00695 -0.00694 2.84115 R6 2.08098 -0.00038 0.00000 -0.00157 -0.00157 2.07941 R7 2.07649 -0.00039 0.00000 -0.00144 -0.00144 2.07505 R8 2.91393 0.00117 0.00000 0.00376 0.00376 2.91769 R9 2.07640 -0.00038 0.00000 -0.00203 -0.00203 2.07437 R10 2.08266 -0.00099 0.00000 -0.00287 -0.00287 2.07979 R11 2.84519 -0.00028 0.00000 -0.00248 -0.00248 2.84271 R12 2.06705 -0.00125 0.00000 -0.00449 -0.00449 2.06256 R13 2.50888 0.00703 0.00001 0.01256 0.01257 2.52145 R14 2.05442 -0.00005 0.00000 -0.00031 -0.00031 2.05411 R15 2.05927 -0.00087 0.00000 -0.00334 -0.00334 2.05594 A1 2.03174 0.00003 0.00000 -0.00072 -0.00249 2.02925 A2 2.12482 0.00002 0.00000 0.00152 -0.00025 2.12458 A3 2.12659 -0.00005 0.00000 0.00007 -0.00169 2.12489 A4 2.07338 0.00040 0.00000 0.00341 0.00341 2.07679 A5 2.18963 -0.00023 0.00000 -0.00182 -0.00182 2.18781 A6 2.02013 -0.00017 0.00000 -0.00158 -0.00158 2.01855 A7 1.91184 0.00007 0.00000 -0.00116 -0.00116 1.91068 A8 1.91267 -0.00001 0.00000 0.00082 0.00082 1.91348 A9 1.97191 -0.00002 0.00000 -0.00127 -0.00127 1.97064 A10 1.85511 0.00008 0.00000 0.00173 0.00172 1.85684 A11 1.89381 -0.00015 0.00000 -0.00145 -0.00146 1.89235 A12 1.91476 0.00003 0.00000 0.00151 0.00151 1.91626 A13 1.91364 -0.00006 0.00000 0.00127 0.00127 1.91490 A14 1.89386 -0.00016 0.00000 -0.00193 -0.00192 1.89194 A15 1.96944 0.00049 0.00000 0.00154 0.00154 1.97098 A16 1.85662 0.00015 0.00000 0.00154 0.00154 1.85816 A17 1.91355 -0.00018 0.00000 -0.00187 -0.00187 1.91168 A18 1.91323 -0.00026 0.00000 -0.00054 -0.00055 1.91269 A19 2.02088 -0.00056 0.00000 -0.00287 -0.00344 2.01743 A20 2.18562 0.00061 0.00000 0.00058 0.00001 2.18563 A21 2.07658 -0.00004 -0.00001 0.00314 0.00256 2.07914 A22 2.12088 0.00090 0.00001 0.00299 0.00291 2.12379 A23 2.12971 -0.00067 -0.00001 0.00140 0.00131 2.13102 A24 2.03251 -0.00022 0.00000 -0.00411 -0.00418 2.02832 D1 -3.13593 -0.00044 0.00000 -0.10679 -0.10671 3.04054 D2 -0.00458 -0.00027 -0.00001 -0.10599 -0.10593 -0.11051 D3 -0.00370 -0.00012 0.00001 0.00790 0.00783 0.00412 D4 3.12765 0.00005 0.00000 0.00869 0.00861 3.13627 D5 -1.85725 -0.00068 0.00002 -0.16075 -0.16073 -2.01798 D6 0.17163 -0.00054 0.00002 -0.15887 -0.15886 0.01277 D7 2.31251 -0.00052 0.00001 -0.15722 -0.15720 2.15531 D8 1.27439 -0.00051 0.00001 -0.15995 -0.15995 1.11444 D9 -2.97992 -0.00038 0.00001 -0.15807 -0.15807 -3.13799 D10 -0.83904 -0.00035 0.00001 -0.15642 -0.15641 -0.99545 D11 1.00732 -0.00001 0.00000 -0.00046 -0.00047 1.00685 D12 -1.01374 -0.00007 0.00000 -0.00192 -0.00192 -1.01566 D13 -3.13754 0.00005 0.00000 -0.00089 -0.00088 -3.13842 D14 -1.11630 0.00003 0.00000 0.00287 0.00287 -1.11344 D15 -3.13736 -0.00003 0.00000 0.00142 0.00141 -3.13595 D16 1.02203 0.00008 0.00000 0.00245 0.00245 1.02448 D17 -3.13615 -0.00001 0.00000 0.00081 0.00080 -3.13534 D18 1.12598 -0.00007 0.00000 -0.00065 -0.00065 1.12533 D19 -0.99782 0.00005 0.00000 0.00038 0.00039 -0.99743 D20 0.93464 0.00007 0.00000 0.06414 0.06419 0.99882 D21 -2.22270 0.00041 -0.00001 0.12818 0.12812 -2.09458 D22 3.07301 0.00019 0.00000 0.06548 0.06552 3.13853 D23 -0.08432 0.00053 -0.00001 0.12951 0.12946 0.04513 D24 -1.17818 0.00013 0.00000 0.06595 0.06599 -1.11219 D25 1.94767 0.00046 -0.00001 0.12999 0.12993 2.07760 D26 -3.12429 -0.00027 0.00001 -0.03827 -0.03832 3.12058 D27 0.03138 -0.00079 0.00004 -0.06296 -0.06297 -0.03159 D28 0.00110 0.00007 0.00000 0.02759 0.02764 0.02874 D29 -3.12642 -0.00044 0.00003 0.00290 0.00299 -3.12343 Item Value Threshold Converged? Maximum Force 0.007032 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.393863 0.001800 NO RMS Displacement 0.085907 0.001200 NO Predicted change in Energy=-5.802726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.516928 -5.121821 -0.535566 2 1 0 3.682511 -6.196560 -0.583147 3 1 0 3.666624 -4.570940 -1.459787 4 6 0 3.261187 -4.503360 0.614653 5 1 0 3.196810 -3.413233 0.626578 6 6 0 3.034709 -5.183282 1.936336 7 1 0 2.004820 -4.994061 2.274497 8 1 0 3.125232 -6.270556 1.812237 9 6 0 4.005684 -4.699816 3.035123 10 1 0 3.909563 -3.613778 3.162567 11 1 0 5.035749 -4.883905 2.694027 12 6 0 3.782319 -5.382981 4.356601 13 1 0 3.852685 -6.472072 4.342125 14 6 0 3.461420 -4.768008 5.496411 15 1 0 3.294201 -5.321984 6.416570 16 1 0 3.361642 -3.686604 5.561616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088460 0.000000 3 H 1.086306 1.846994 0.000000 4 C 1.330753 2.116404 2.114769 0.000000 5 H 2.091011 3.073475 2.431857 1.092091 0.000000 6 C 2.519249 2.791805 3.508266 1.503473 2.207898 7 H 3.193627 3.525164 4.109197 2.138768 2.575946 8 H 2.642953 2.460468 3.726653 2.139082 3.094383 9 C 3.628608 3.928940 4.509522 2.539990 2.847923 10 H 4.013047 4.555512 4.726662 2.775539 2.641870 11 H 3.576828 3.780766 4.384817 2.760015 3.133516 12 C 4.906316 5.007293 5.873939 3.879109 4.258615 13 H 5.072257 4.935907 6.108282 4.256730 4.857155 14 C 6.042600 6.249054 6.962014 4.893025 5.061691 15 H 6.958583 7.064822 7.920844 5.859478 6.097280 16 H 6.265748 6.645371 7.083443 5.014940 4.945351 6 7 8 9 10 6 C 0.000000 7 H 1.100377 0.000000 8 H 1.098071 1.760240 0.000000 9 C 1.543978 2.160692 2.176664 0.000000 10 H 2.175398 2.514338 3.081726 1.097707 0.000000 11 H 2.160529 3.061809 2.520005 1.100577 1.760980 12 C 2.540962 2.765126 2.773687 1.504297 2.138221 13 H 2.849191 3.142325 2.640100 2.207386 3.092642 14 C 3.609525 3.543094 3.992969 2.521668 2.641952 15 H 4.489886 4.350495 4.704064 3.511052 3.726281 16 H 3.935681 3.788873 4.559664 2.797240 2.461901 11 12 13 14 15 11 H 0.000000 12 C 2.141101 0.000000 13 H 2.576459 1.091458 0.000000 14 C 3.216411 1.334292 2.095065 0.000000 15 H 4.133065 2.117889 2.436786 1.086988 0.000000 16 H 3.529763 2.122905 3.080116 1.087954 1.846609 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.016191 -0.194750 0.122712 2 1 0 3.051872 -1.270778 0.282829 3 1 0 3.936605 0.350265 0.312071 4 6 0 1.879963 0.431415 -0.173608 5 1 0 1.876032 1.521985 -0.231103 6 6 0 0.564749 -0.240042 -0.456076 7 1 0 0.268054 -0.042358 -1.497095 8 1 0 0.679758 -1.328520 -0.368054 9 6 0 -0.568713 0.242898 0.474463 10 1 0 -0.686853 1.330194 0.380710 11 1 0 -0.269067 0.050328 1.515808 12 6 0 -1.883860 -0.431824 0.195093 13 1 0 -1.877609 -1.521410 0.258679 14 6 0 -3.007157 0.191221 -0.165951 15 1 0 -3.922844 -0.356796 -0.372682 16 1 0 -3.062987 1.273580 -0.260958 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6302169 1.3283955 1.3056432 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4501335922 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\631anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998304 -0.058196 -0.000784 0.001474 Ang= -6.68 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611200490 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007553464 -0.000796150 -0.001505270 2 1 -0.004185504 -0.000718862 -0.000582445 3 1 -0.000364955 0.000201525 -0.000520271 4 6 -0.002476041 0.001773308 0.002085737 5 1 -0.001959586 -0.000149472 -0.000364346 6 6 0.000317365 -0.000842525 -0.000062780 7 1 0.000332124 0.000232955 0.000165840 8 1 0.000089871 -0.000085851 0.000045661 9 6 0.002302180 0.000608672 0.001315752 10 1 -0.000011443 0.000305512 -0.000161984 11 1 -0.000383361 -0.000124104 -0.000334097 12 6 -0.003247327 0.001008390 -0.000330279 13 1 0.001072109 -0.000185395 0.000641097 14 6 0.000768840 -0.001523552 0.000292056 15 1 0.000080166 -0.000060377 0.000029094 16 1 0.000112097 0.000355926 -0.000713766 ------------------------------------------------------------------- Cartesian Forces: Max 0.007553464 RMS 0.001595154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003752589 RMS 0.000844480 Search for a local minimum. Step number 12 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 8 10 9 11 12 DE= -7.92D-05 DEPred=-5.80D-04 R= 1.36D-01 Trust test= 1.36D-01 RLast= 4.93D-01 DXMaxT set to 3.57D-01 ITU= 0 0 -1 0 -1 0 0 1 1 0 1 0 Eigenvalues --- 0.00079 0.00237 0.00237 0.00240 0.00263 Eigenvalues --- 0.01508 0.01938 0.02892 0.03236 0.03914 Eigenvalues --- 0.03944 0.05190 0.05288 0.09279 0.09317 Eigenvalues --- 0.12753 0.12815 0.14700 0.15554 0.15931 Eigenvalues --- 0.16005 0.16026 0.16161 0.20766 0.21540 Eigenvalues --- 0.22003 0.22042 0.26903 0.28174 0.28446 Eigenvalues --- 0.31049 0.33516 0.37042 0.37144 0.37200 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37236 Eigenvalues --- 0.37294 0.62375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-2.74576572D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.53920 0.46080 Iteration 1 RMS(Cart)= 0.08733467 RMS(Int)= 0.10890777 Iteration 2 RMS(Cart)= 0.08223457 RMS(Int)= 0.03764769 Iteration 3 RMS(Cart)= 0.06035686 RMS(Int)= 0.00728622 Iteration 4 RMS(Cart)= 0.00248659 RMS(Int)= 0.00705073 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00705073 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00705073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05689 0.00010 0.00098 -0.01217 -0.01118 2.04571 R2 2.05282 0.00050 0.00120 -0.01143 -0.01023 2.04259 R3 2.51476 0.00344 0.00129 -0.00423 -0.00294 2.51182 R4 2.06375 -0.00004 0.00073 -0.01069 -0.00995 2.05380 R5 2.84115 0.00071 0.00320 -0.02373 -0.02053 2.82062 R6 2.07941 -0.00022 0.00072 -0.00579 -0.00507 2.07434 R7 2.07505 0.00009 0.00066 -0.00665 -0.00599 2.06907 R8 2.91769 0.00107 -0.00173 0.01534 0.01361 2.93130 R9 2.07437 0.00028 0.00094 -0.00737 -0.00644 2.06793 R10 2.07979 -0.00023 0.00132 -0.01425 -0.01292 2.06687 R11 2.84271 0.00030 0.00114 -0.01337 -0.01223 2.83048 R12 2.06256 0.00025 0.00207 -0.02026 -0.01819 2.04437 R13 2.52145 -0.00113 -0.00579 0.05200 0.04621 2.56766 R14 2.05411 0.00004 0.00014 -0.00492 -0.00478 2.04933 R15 2.05594 0.00030 0.00154 -0.01326 -0.01172 2.04422 A1 2.02925 0.00011 0.00115 0.01930 -0.01301 2.01624 A2 2.12458 0.00007 0.00011 0.01147 -0.01966 2.10492 A3 2.12489 0.00017 0.00078 0.00707 -0.02341 2.10149 A4 2.07679 0.00004 -0.00157 0.01646 0.01487 2.09166 A5 2.18781 -0.00005 0.00084 -0.01193 -0.01111 2.17670 A6 2.01855 0.00001 0.00073 -0.00461 -0.00390 2.01465 A7 1.91068 0.00001 0.00054 -0.00031 0.00020 1.91088 A8 1.91348 0.00003 -0.00038 0.00404 0.00366 1.91714 A9 1.97064 0.00020 0.00059 -0.00345 -0.00287 1.96776 A10 1.85684 0.00015 -0.00079 0.00230 0.00151 1.85835 A11 1.89235 -0.00025 0.00067 -0.00710 -0.00644 1.88592 A12 1.91626 -0.00014 -0.00069 0.00473 0.00404 1.92030 A13 1.91490 0.00005 -0.00058 0.00564 0.00504 1.91995 A14 1.89194 -0.00012 0.00089 -0.00732 -0.00641 1.88552 A15 1.97098 -0.00065 -0.00071 0.00879 0.00807 1.97905 A16 1.85816 -0.00001 -0.00071 0.00271 0.00200 1.86016 A17 1.91168 0.00032 0.00086 -0.00349 -0.00268 1.90900 A18 1.91269 0.00044 0.00025 -0.00671 -0.00645 1.90624 A19 2.01743 0.00030 0.00159 -0.01467 -0.01296 2.00447 A20 2.18563 0.00027 0.00000 0.01482 0.01494 2.20057 A21 2.07914 -0.00054 -0.00118 -0.00266 -0.00372 2.07542 A22 2.12379 0.00044 -0.00134 0.02949 0.02008 2.14388 A23 2.13102 -0.00099 -0.00060 -0.02746 -0.03615 2.09488 A24 2.02832 0.00055 0.00193 -0.00424 -0.01063 2.01770 D1 3.04054 0.00374 0.04917 0.34811 0.39218 -2.85047 D2 -0.11051 0.00375 0.04881 0.33693 0.38056 0.27006 D3 0.00412 -0.00039 -0.00361 -0.09765 -0.09608 -0.09196 D4 3.13627 -0.00037 -0.00397 -0.10884 -0.10770 3.02857 D5 -2.01798 -0.00023 0.07407 -0.59626 -0.52222 -2.54020 D6 0.01277 -0.00002 0.07320 -0.59136 -0.51818 -0.50541 D7 2.15531 -0.00005 0.07244 -0.58471 -0.51229 1.64302 D8 1.11444 -0.00022 0.07370 -0.60701 -0.53328 0.58116 D9 -3.13799 -0.00001 0.07284 -0.60211 -0.52924 2.61595 D10 -0.99545 -0.00003 0.07208 -0.59546 -0.52335 -1.51881 D11 1.00685 -0.00007 0.00021 -0.00839 -0.00818 0.99867 D12 -1.01566 -0.00002 0.00088 -0.01059 -0.00970 -1.02536 D13 -3.13842 -0.00007 0.00041 -0.00268 -0.00225 -3.14067 D14 -1.11344 -0.00004 -0.00132 -0.00079 -0.00213 -1.11557 D15 -3.13595 0.00002 -0.00065 -0.00299 -0.00365 -3.13960 D16 1.02448 -0.00004 -0.00113 0.00492 0.00380 1.02828 D17 -3.13534 0.00000 -0.00037 -0.00212 -0.00251 -3.13785 D18 1.12533 0.00005 0.00030 -0.00432 -0.00402 1.12131 D19 -0.99743 0.00000 -0.00018 0.00359 0.00343 -0.99400 D20 0.99882 0.00045 -0.02958 0.33435 0.30478 1.30361 D21 -2.09458 -0.00029 -0.05904 0.39624 0.33719 -1.75739 D22 3.13853 0.00029 -0.03019 0.34514 0.31495 -2.82970 D23 0.04513 -0.00045 -0.05965 0.40702 0.34735 0.39249 D24 -1.11219 0.00072 -0.03041 0.34256 0.31216 -0.80003 D25 2.07760 -0.00002 -0.05987 0.40444 0.34457 2.42217 D26 3.12058 0.00046 0.01766 0.02698 0.04377 -3.11884 D27 -0.03159 0.00042 0.02902 -0.23284 -0.20298 -0.23458 D28 0.02874 -0.00032 -0.01274 0.09115 0.07757 0.10631 D29 -3.12343 -0.00037 -0.00138 -0.16867 -0.16918 2.99058 Item Value Threshold Converged? Maximum Force 0.003753 0.000450 NO RMS Force 0.000844 0.000300 NO Maximum Displacement 0.838757 0.001800 NO RMS Displacement 0.204882 0.001200 NO Predicted change in Energy=-1.711130D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.750187 -5.063556 -0.400474 2 1 0 3.907599 -6.134531 -0.411909 3 1 0 3.774638 -4.578905 -1.366312 4 6 0 3.148324 -4.479042 0.630479 5 1 0 2.752959 -3.472083 0.526049 6 6 0 2.936545 -5.115722 1.963773 7 1 0 1.982985 -4.772974 2.385887 8 1 0 2.852641 -6.201267 1.848164 9 6 0 4.060877 -4.774737 2.976572 10 1 0 4.141893 -3.689856 3.094740 11 1 0 5.011053 -5.114546 2.554720 12 6 0 3.863313 -5.407569 4.319695 13 1 0 4.071819 -6.468445 4.357473 14 6 0 3.374201 -4.794292 5.429133 15 1 0 3.272065 -5.299264 6.383398 16 1 0 3.290984 -3.716171 5.459452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082541 0.000000 3 H 1.080892 1.829900 0.000000 4 C 1.329195 2.098503 2.095094 0.000000 5 H 2.094205 3.049850 2.418660 1.086824 0.000000 6 C 2.500879 2.761300 3.475635 1.492609 2.191416 7 H 3.312287 3.658639 4.162533 2.127408 2.396701 8 H 2.675135 2.495059 3.716853 2.129846 3.034200 9 C 3.403584 3.654358 4.356711 2.534629 3.068000 10 H 3.775845 4.281111 4.563581 2.771746 2.928265 11 H 3.213340 3.325487 4.146097 2.752513 3.451402 12 C 4.734041 4.787328 5.746758 3.870877 4.401221 13 H 4.971440 4.783876 6.034931 4.324471 5.039582 14 C 5.847921 6.016521 6.810640 4.814300 5.116093 15 H 6.804784 6.875883 7.799328 5.812414 6.157646 16 H 6.030344 6.379777 6.897049 4.890941 4.968653 6 7 8 9 10 6 C 0.000000 7 H 1.097695 0.000000 8 H 1.094903 1.756550 0.000000 9 C 1.551178 2.160219 2.183604 0.000000 10 H 2.182898 2.517241 3.085986 1.094301 0.000000 11 H 2.157036 3.051946 2.517723 1.093739 1.754082 12 C 2.548420 2.770913 2.785656 1.497827 2.128065 13 H 2.974644 3.335416 2.802572 2.185326 3.052861 14 C 3.507646 3.346234 3.882646 2.546951 2.694164 15 H 4.436142 4.233061 4.643046 3.536074 3.763253 16 H 3.782081 3.503498 4.405592 2.806775 2.513285 11 12 13 14 15 11 H 0.000000 12 C 2.125632 0.000000 13 H 2.442360 1.081831 0.000000 14 C 3.323267 1.358746 2.106635 0.000000 15 H 4.209155 2.149459 2.472036 1.084459 0.000000 16 H 3.653979 2.118356 3.065790 1.081753 1.833090 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.875895 -0.332912 0.133171 2 1 0 2.857842 -1.293363 -0.365932 3 1 0 3.852135 0.012900 0.442519 4 6 0 1.874406 0.527683 -0.019004 5 1 0 2.012613 1.571476 0.250402 6 6 0 0.531930 0.180636 -0.571452 7 1 0 0.141845 1.030336 -1.146584 8 1 0 0.623612 -0.654034 -1.274114 9 6 0 -0.499940 -0.166197 0.533584 10 1 0 -0.594124 0.669712 1.233499 11 1 0 -0.109962 -1.011527 1.107691 12 6 0 -1.852499 -0.518104 -0.005147 13 1 0 -1.920758 -1.498583 -0.457212 14 6 0 -2.934529 0.302525 -0.049544 15 1 0 -3.897767 -0.014720 -0.433704 16 1 0 -2.937014 1.226020 0.513786 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4324127 1.3956047 1.3692061 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.5246908935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.79D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\631anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.953715 -0.300664 -0.003222 0.004199 Ang= -35.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603947033 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019323821 -0.004417379 -0.009798877 2 1 0.011279345 -0.003104685 0.003258301 3 1 0.006127810 0.003504764 -0.003499105 4 6 -0.001320958 0.002929311 0.001487772 5 1 0.005428950 0.005453608 -0.000024952 6 6 -0.004062664 -0.001082671 0.007095342 7 1 -0.000170250 -0.000829255 0.000747310 8 1 0.001982638 -0.002457870 0.001327216 9 6 0.002188695 0.003071818 0.002036841 10 1 -0.001380818 0.002840816 -0.001809631 11 1 0.002579019 -0.000257431 -0.001989021 12 6 -0.016721395 0.009326861 0.022012291 13 1 -0.001359043 -0.007350010 0.001436691 14 6 0.024519715 -0.008800619 -0.020019669 15 1 -0.002391951 -0.003571906 -0.000641680 16 1 -0.007375272 0.004744647 -0.001618830 ------------------------------------------------------------------- Cartesian Forces: Max 0.024519715 RMS 0.007879994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026944023 RMS 0.004765001 Search for a local minimum. Step number 13 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 8 10 9 11 13 12 DE= 7.25D-03 DEPred=-1.71D-03 R=-4.24D+00 Trust test=-4.24D+00 RLast= 1.64D+00 DXMaxT set to 1.78D-01 ITU= -1 0 0 -1 0 -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.84360. Iteration 1 RMS(Cart)= 0.08856186 RMS(Int)= 0.07873511 Iteration 2 RMS(Cart)= 0.07884060 RMS(Int)= 0.01309276 Iteration 3 RMS(Cart)= 0.02049133 RMS(Int)= 0.00095884 Iteration 4 RMS(Cart)= 0.00029853 RMS(Int)= 0.00093108 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00093108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04571 0.00468 0.00944 0.00000 0.00944 2.05514 R2 2.04259 0.00484 0.00863 0.00000 0.00863 2.05122 R3 2.51182 0.00869 0.00248 0.00000 0.00248 2.51430 R4 2.05380 0.00308 0.00840 0.00000 0.00840 2.06220 R5 2.82062 0.00984 0.01732 0.00000 0.01732 2.83794 R6 2.07434 0.00018 0.00428 0.00000 0.00428 2.07862 R7 2.06907 0.00214 0.00505 0.00000 0.00505 2.07412 R8 2.93130 -0.00035 -0.01148 0.00000 -0.01148 2.91982 R9 2.06793 0.00252 0.00543 0.00000 0.00543 2.07336 R10 2.06687 0.00309 0.01090 0.00000 0.01090 2.07777 R11 2.83048 0.00388 0.01031 0.00000 0.01031 2.84080 R12 2.04437 0.00700 0.01535 0.00000 0.01535 2.05971 R13 2.56766 -0.02694 -0.03898 0.00000 -0.03898 2.52867 R14 2.04933 0.00132 0.00403 0.00000 0.00403 2.05336 R15 2.04422 0.00525 0.00989 0.00000 0.00989 2.05410 A1 2.01624 -0.00077 0.01098 0.00000 0.01528 2.03152 A2 2.10492 0.00300 0.01658 0.00000 0.02088 2.12580 A3 2.10149 0.00284 0.01974 0.00000 0.02404 2.12553 A4 2.09166 -0.00257 -0.01254 0.00000 -0.01254 2.07912 A5 2.17670 0.00124 0.00938 0.00000 0.00938 2.18608 A6 2.01465 0.00137 0.00329 0.00000 0.00329 2.01794 A7 1.91088 0.00095 -0.00017 0.00000 -0.00017 1.91071 A8 1.91714 0.00125 -0.00309 0.00000 -0.00309 1.91406 A9 1.96776 -0.00059 0.00242 0.00000 0.00242 1.97019 A10 1.85835 0.00024 -0.00128 0.00000 -0.00128 1.85707 A11 1.88592 -0.00035 0.00543 0.00000 0.00543 1.89135 A12 1.92030 -0.00147 -0.00340 0.00000 -0.00341 1.91689 A13 1.91995 -0.00092 -0.00425 0.00000 -0.00425 1.91569 A14 1.88552 0.00031 0.00541 0.00000 0.00541 1.89093 A15 1.97905 -0.00310 -0.00681 0.00000 -0.00681 1.97224 A16 1.86016 -0.00021 -0.00169 0.00000 -0.00169 1.85847 A17 1.90900 0.00251 0.00226 0.00000 0.00227 1.91127 A18 1.90624 0.00157 0.00544 0.00000 0.00544 1.91168 A19 2.00447 0.00385 0.01093 0.00000 0.01095 2.01542 A20 2.20057 -0.00376 -0.01261 0.00000 -0.01259 2.18799 A21 2.07542 -0.00008 0.00314 0.00000 0.00316 2.07858 A22 2.14388 -0.00331 -0.01694 0.00000 -0.01586 2.12802 A23 2.09488 0.00355 0.03049 0.00000 0.03157 2.12645 A24 2.01770 0.00159 0.00896 0.00000 0.01005 2.02775 D1 -2.85047 -0.01096 -0.33084 0.00000 -0.33090 3.10182 D2 0.27006 -0.00875 -0.32104 0.00000 -0.32109 -0.05103 D3 -0.09196 0.00427 0.08105 0.00000 0.08110 -0.01086 D4 3.02857 0.00649 0.09085 0.00000 0.09091 3.11948 D5 -2.54020 -0.00078 0.44055 0.00000 0.44055 -2.09965 D6 -0.50541 0.00079 0.43714 0.00000 0.43714 -0.06827 D7 1.64302 -0.00061 0.43217 0.00000 0.43217 2.07519 D8 0.58116 0.00130 0.44988 0.00000 0.44988 1.03104 D9 2.61595 0.00287 0.44647 0.00000 0.44647 3.06242 D10 -1.51881 0.00147 0.44150 0.00000 0.44150 -1.07731 D11 0.99867 -0.00016 0.00690 0.00000 0.00690 1.00557 D12 -1.02536 0.00041 0.00818 0.00000 0.00818 -1.01718 D13 -3.14067 0.00020 0.00190 0.00000 0.00189 -3.13878 D14 -1.11557 -0.00074 0.00180 0.00000 0.00180 -1.11377 D15 -3.13960 -0.00017 0.00308 0.00000 0.00308 -3.13652 D16 1.02828 -0.00038 -0.00321 0.00000 -0.00321 1.02507 D17 -3.13785 -0.00004 0.00211 0.00000 0.00212 -3.13573 D18 1.12131 0.00053 0.00339 0.00000 0.00339 1.12470 D19 -0.99400 0.00032 -0.00289 0.00000 -0.00289 -0.99690 D20 1.30361 -0.00013 -0.25712 0.00000 -0.25712 1.04649 D21 -1.75739 -0.00038 -0.28445 0.00000 -0.28445 -2.04184 D22 -2.82970 -0.00164 -0.26569 0.00000 -0.26569 -3.09540 D23 0.39249 -0.00188 -0.29303 0.00000 -0.29302 0.09946 D24 -0.80003 0.00041 -0.26334 0.00000 -0.26335 -1.06337 D25 2.42217 0.00016 -0.29068 0.00000 -0.29068 2.13149 D26 -3.11884 -0.00256 -0.03692 0.00000 -0.03690 3.12745 D27 -0.23458 0.00636 0.17124 0.00000 0.17122 -0.06336 D28 0.10631 -0.00296 -0.06544 0.00000 -0.06542 0.04089 D29 2.99058 0.00595 0.14272 0.00000 0.14270 3.13327 Item Value Threshold Converged? Maximum Force 0.026944 0.000450 NO RMS Force 0.004765 0.000300 NO Maximum Displacement 0.702060 0.001800 NO RMS Displacement 0.173034 0.001200 NO Predicted change in Energy=-1.610827D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.555016 -5.117872 -0.517789 2 1 0 3.719290 -6.192193 -0.557528 3 1 0 3.685199 -4.575006 -1.448687 4 6 0 3.242994 -4.497841 0.617314 5 1 0 3.124474 -3.413032 0.614742 6 6 0 3.018531 -5.172453 1.940130 7 1 0 1.998491 -4.959163 2.292168 8 1 0 3.081983 -6.261037 1.815112 9 6 0 4.015122 -4.710693 3.026836 10 1 0 3.946503 -3.623206 3.155107 11 1 0 5.034793 -4.919274 2.672317 12 6 0 3.795244 -5.387241 4.351148 13 1 0 3.887453 -6.473261 4.343815 14 6 0 3.447232 -4.771456 5.487041 15 1 0 3.290003 -5.318740 6.412482 16 1 0 3.349756 -3.690492 5.546633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087534 0.000000 3 H 1.085460 1.846787 0.000000 4 C 1.330509 2.116114 2.114204 0.000000 5 H 2.091523 3.074371 2.433584 1.091267 0.000000 6 C 2.516378 2.787333 3.505063 1.501774 2.205320 7 H 3.216181 3.549969 4.121475 2.136994 2.544036 8 H 2.640646 2.457706 3.722762 2.137640 3.090926 9 C 3.597479 3.889733 4.489718 2.539150 2.880170 10 H 3.984652 4.520506 4.708409 2.774942 2.678313 11 H 3.522209 3.712515 4.350011 2.758837 3.186173 12 C 4.882296 4.974818 5.857467 3.877825 4.278804 13 H 5.057943 4.912274 6.098964 4.266664 4.883966 14 C 6.015779 6.215249 6.942589 4.881681 5.068410 15 H 6.938245 7.037631 7.906156 5.853209 6.105155 16 H 6.233518 6.607257 7.058993 4.996138 4.944824 6 7 8 9 10 6 C 0.000000 7 H 1.099957 0.000000 8 H 1.097575 1.759663 0.000000 9 C 1.545104 2.160619 2.177749 0.000000 10 H 2.176572 2.514795 3.082391 1.097174 0.000000 11 H 2.159979 3.060267 2.519642 1.099508 1.759902 12 C 2.542130 2.766039 2.775562 1.503285 2.136636 13 H 2.867896 3.173315 2.662360 2.203946 3.088580 14 C 3.595158 3.513018 3.979362 2.525629 2.646822 15 H 4.482972 4.332931 4.697554 3.515412 3.730459 16 H 3.913155 3.745261 4.539125 2.798732 2.465772 11 12 13 14 15 11 H 0.000000 12 C 2.138679 0.000000 13 H 2.554441 1.089952 0.000000 14 C 3.234945 1.338116 2.096879 0.000000 15 H 4.146408 2.123455 2.443205 1.086593 0.000000 16 H 3.551189 2.122875 3.078910 1.086984 1.845117 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997057 -0.207895 0.137713 2 1 0 3.022809 -1.291705 0.223870 3 1 0 3.926558 0.314588 0.340848 4 6 0 1.878752 0.444707 -0.168487 5 1 0 1.893686 1.535201 -0.206753 6 6 0 0.560084 -0.198313 -0.489366 7 1 0 0.247201 0.092615 -1.502959 8 1 0 0.674640 -1.289825 -0.501674 9 6 0 -0.558923 0.200157 0.498759 10 1 0 -0.676548 1.290986 0.505720 11 1 0 -0.243513 -0.086073 1.512419 12 6 0 -1.879269 -0.445115 0.182254 13 1 0 -1.883350 -1.534990 0.194564 14 6 0 -2.997077 0.205897 -0.160156 15 1 0 -3.920168 -0.319067 -0.390374 16 1 0 -3.045064 1.291640 -0.179965 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2681354 1.3359151 1.3158552 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5838649693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\631anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999461 -0.032822 -0.000360 0.000661 Ang= -3.76 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.963124 0.269019 0.002812 -0.003580 Ang= 31.22 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611462932 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002965845 -0.000699112 -0.002082041 2 1 -0.001799084 -0.000962436 -0.000220550 3 1 0.000700585 0.000496913 -0.000839261 4 6 -0.002278276 0.001517693 0.001705386 5 1 -0.000544669 0.000376499 -0.000372948 6 6 -0.000350743 -0.000959150 0.000810847 7 1 0.000210232 0.000127187 0.000260418 8 1 0.000476949 -0.000342828 0.000185796 9 6 0.002334022 0.001053748 0.001566165 10 1 -0.000258066 0.000661372 -0.000370133 11 1 0.000102315 -0.000114141 -0.000584982 12 6 -0.005073957 0.002601578 0.003532194 13 1 0.000585574 -0.001240604 0.000732299 14 6 0.004348691 -0.002938136 -0.003370724 15 1 -0.000381655 -0.000562165 -0.000152221 16 1 -0.001037764 0.000983582 -0.000800248 ------------------------------------------------------------------- Cartesian Forces: Max 0.005073957 RMS 0.001658075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005589468 RMS 0.001010325 Search for a local minimum. Step number 14 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 10 12 14 ITU= 0 -1 0 0 -1 0 -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.00237 0.00238 0.00262 0.00323 Eigenvalues --- 0.01795 0.02649 0.03276 0.03697 0.03901 Eigenvalues --- 0.03954 0.05194 0.05289 0.09282 0.09362 Eigenvalues --- 0.12768 0.12807 0.14880 0.15566 0.15795 Eigenvalues --- 0.16000 0.16037 0.16060 0.20919 0.21580 Eigenvalues --- 0.21980 0.22027 0.27280 0.28188 0.28432 Eigenvalues --- 0.32116 0.34444 0.37044 0.37173 0.37198 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37239 Eigenvalues --- 0.37367 0.67569 RFO step: Lambda=-6.38668050D-04 EMin= 1.56320680D-03 Quartic linear search produced a step of 0.01823. Iteration 1 RMS(Cart)= 0.02904852 RMS(Int)= 0.00106275 Iteration 2 RMS(Cart)= 0.00118328 RMS(Int)= 0.00056447 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00056447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05514 0.00069 -0.00003 0.00087 0.00084 2.05598 R2 2.05122 0.00105 -0.00003 0.00185 0.00182 2.05304 R3 2.51430 0.00366 -0.00001 0.00976 0.00975 2.52405 R4 2.06220 0.00044 -0.00003 0.00029 0.00026 2.06246 R5 2.83794 0.00178 -0.00006 0.00478 0.00473 2.84267 R6 2.07862 -0.00009 -0.00001 0.00007 0.00005 2.07867 R7 2.07412 0.00034 -0.00002 0.00051 0.00049 2.07461 R8 2.91982 0.00091 0.00004 0.00280 0.00284 2.92267 R9 2.07336 0.00063 -0.00002 0.00138 0.00136 2.07472 R10 2.07777 0.00031 -0.00004 0.00016 0.00012 2.07789 R11 2.84080 0.00070 -0.00003 0.00101 0.00097 2.84177 R12 2.05971 0.00128 -0.00005 0.00224 0.00218 2.06190 R13 2.52867 -0.00559 0.00013 -0.00814 -0.00801 2.52066 R14 2.05336 0.00021 -0.00001 0.00010 0.00008 2.05345 R15 2.05410 0.00103 -0.00003 0.00202 0.00199 2.05609 A1 2.03152 0.00005 0.00004 0.00200 0.00147 2.03299 A2 2.12580 -0.00030 0.00002 -0.00231 -0.00285 2.12295 A3 2.12553 0.00028 0.00001 0.00177 0.00121 2.12674 A4 2.07912 -0.00038 0.00004 -0.00101 -0.00262 2.07650 A5 2.18608 0.00022 -0.00003 0.00079 -0.00090 2.18518 A6 2.01794 0.00016 -0.00001 0.00122 -0.00046 2.01748 A7 1.91071 0.00015 0.00000 0.00396 0.00395 1.91467 A8 1.91406 0.00016 0.00001 0.00100 0.00101 1.91506 A9 1.97019 0.00008 -0.00001 -0.00131 -0.00132 1.96887 A10 1.85707 0.00021 0.00000 0.00197 0.00196 1.85904 A11 1.89135 -0.00030 -0.00002 -0.00280 -0.00282 1.88853 A12 1.91689 -0.00029 0.00001 -0.00262 -0.00261 1.91428 A13 1.91569 -0.00004 0.00001 -0.00170 -0.00168 1.91402 A14 1.89093 -0.00007 -0.00002 -0.00185 -0.00186 1.88907 A15 1.97224 -0.00108 0.00002 -0.00337 -0.00335 1.96890 A16 1.85847 -0.00003 0.00001 0.00114 0.00114 1.85961 A17 1.91127 0.00063 -0.00001 0.00381 0.00380 1.91507 A18 1.91168 0.00065 -0.00002 0.00217 0.00214 1.91382 A19 2.01542 0.00084 -0.00004 0.00487 0.00295 2.01838 A20 2.18799 -0.00036 0.00004 0.00216 0.00033 2.18832 A21 2.07858 -0.00045 -0.00001 -0.00184 -0.00372 2.07486 A22 2.12802 -0.00022 0.00008 0.00240 0.00171 2.12973 A23 2.12645 -0.00046 -0.00008 -0.00454 -0.00539 2.12106 A24 2.02775 0.00074 -0.00001 0.00515 0.00437 2.03212 D1 3.10182 0.00149 0.00112 -0.01567 -0.01450 3.08732 D2 -0.05103 0.00187 0.00108 0.09655 0.09757 0.04653 D3 -0.01086 0.00031 -0.00027 -0.07861 -0.07881 -0.08967 D4 3.11948 0.00069 -0.00031 0.03362 0.03326 -3.13045 D5 -2.09965 -0.00032 -0.00149 -0.07061 -0.07210 -2.17175 D6 -0.06827 0.00011 -0.00148 -0.06539 -0.06687 -0.13513 D7 2.07519 -0.00009 -0.00146 -0.06895 -0.07041 2.00478 D8 1.03104 0.00005 -0.00152 0.03810 0.03658 1.06762 D9 3.06242 0.00048 -0.00151 0.04332 0.04181 3.10423 D10 -1.07731 0.00028 -0.00149 0.03976 0.03827 -1.03904 D11 1.00557 -0.00007 -0.00002 -0.00165 -0.00168 1.00390 D12 -1.01718 0.00004 -0.00003 -0.00106 -0.00109 -1.01826 D13 -3.13878 -0.00004 -0.00001 -0.00032 -0.00033 -3.13910 D14 -1.11377 -0.00010 -0.00001 -0.00385 -0.00385 -1.11762 D15 -3.13652 0.00001 -0.00001 -0.00325 -0.00326 -3.13978 D16 1.02507 -0.00007 0.00001 -0.00252 -0.00250 1.02256 D17 -3.13573 -0.00002 -0.00001 -0.00320 -0.00320 -3.13894 D18 1.12470 0.00008 -0.00001 -0.00260 -0.00261 1.12209 D19 -0.99690 0.00001 0.00001 -0.00187 -0.00186 -0.99875 D20 1.04649 0.00033 0.00087 0.07097 0.07190 1.11839 D21 -2.04184 -0.00033 0.00096 -0.04457 -0.04367 -2.08551 D22 -3.09540 -0.00001 0.00090 0.06924 0.07019 -3.02520 D23 0.09946 -0.00067 0.00099 -0.04630 -0.04538 0.05408 D24 -1.06337 0.00068 0.00089 0.07404 0.07499 -0.98838 D25 2.13149 0.00002 0.00098 -0.04150 -0.04058 2.09091 D26 3.12745 -0.00004 0.00013 0.01606 0.01605 -3.13968 D27 -0.06336 0.00133 -0.00058 0.09242 0.09169 0.02834 D28 0.04089 -0.00076 0.00022 -0.10350 -0.10313 -0.06224 D29 3.13327 0.00061 -0.00048 -0.02714 -0.02749 3.10578 Item Value Threshold Converged? Maximum Force 0.005589 0.000450 NO RMS Force 0.001010 0.000300 NO Maximum Displacement 0.112018 0.001800 NO RMS Displacement 0.029073 0.001200 NO Predicted change in Energy=-3.449417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.589193 -5.113664 -0.510623 2 1 0 3.727407 -6.192058 -0.551310 3 1 0 3.744477 -4.570005 -1.438327 4 6 0 3.209866 -4.497839 0.612267 5 1 0 3.133913 -3.409096 0.618394 6 6 0 2.986785 -5.172271 1.938245 7 1 0 1.970716 -4.954293 2.298881 8 1 0 3.047136 -6.261469 1.814751 9 6 0 3.992255 -4.714280 3.020497 10 1 0 3.929766 -3.625341 3.145721 11 1 0 5.008249 -4.930241 2.659696 12 6 0 3.771432 -5.391007 4.345144 13 1 0 3.924847 -6.471231 4.354943 14 6 0 3.477411 -4.771648 5.489335 15 1 0 3.330404 -5.316234 6.418094 16 1 0 3.348225 -3.692281 5.535134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087976 0.000000 3 H 1.086422 1.848823 0.000000 4 C 1.335669 2.119466 2.120366 0.000000 5 H 2.094639 3.076576 2.439385 1.091407 0.000000 6 C 2.522555 2.790407 3.512558 1.504275 2.207361 7 H 3.246256 3.569540 4.154592 2.142081 2.562167 8 H 2.649273 2.462890 3.732272 2.140757 3.094323 9 C 3.576420 3.874504 4.468034 2.541368 2.865372 10 H 3.962316 4.505222 4.684039 2.774509 2.658482 11 H 3.478260 3.680122 4.303567 2.759188 3.161318 12 C 4.867094 4.961741 5.841516 3.879107 4.268848 13 H 5.062547 4.918153 6.099932 4.291048 4.895308 14 C 6.010737 6.210430 6.935740 4.892069 5.069576 15 H 6.936507 7.035430 7.902637 5.864463 6.108380 16 H 6.215270 6.590710 7.039643 4.990259 4.929549 6 7 8 9 10 6 C 0.000000 7 H 1.099986 0.000000 8 H 1.097837 1.761185 0.000000 9 C 1.546608 2.159851 2.177354 0.000000 10 H 2.177201 2.514185 3.082157 1.097895 0.000000 11 H 2.159952 3.058983 2.516360 1.099573 1.761281 12 C 2.540999 2.760523 2.772219 1.503799 2.140388 13 H 2.899601 3.216694 2.695728 2.207299 3.092140 14 C 3.607139 3.533056 3.988392 2.522601 2.647861 15 H 4.495314 4.352892 4.707917 3.513412 3.731860 16 H 3.906228 3.736782 4.531295 2.789741 2.460074 11 12 13 14 15 11 H 0.000000 12 C 2.140737 0.000000 13 H 2.534220 1.091108 0.000000 14 C 3.221098 1.333876 2.091800 0.000000 15 H 4.133970 2.120665 2.438027 1.086637 0.000000 16 H 3.543496 2.116802 3.073745 1.088035 1.848556 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987206 -0.212003 0.173695 2 1 0 3.013640 -1.298770 0.217653 3 1 0 3.913183 0.305042 0.409371 4 6 0 1.884238 0.447831 -0.189749 5 1 0 1.890146 1.539035 -0.169579 6 6 0 0.561641 -0.188866 -0.518681 7 1 0 0.240334 0.121687 -1.523811 8 1 0 0.673584 -1.280525 -0.550226 9 6 0 -0.552790 0.191686 0.483926 10 1 0 -0.666386 1.283294 0.513259 11 1 0 -0.231299 -0.116854 1.489167 12 6 0 -1.874158 -0.447512 0.157087 13 1 0 -1.898747 -1.536846 0.214211 14 6 0 -3.001508 0.208600 -0.121887 15 1 0 -3.928851 -0.310083 -0.349443 16 1 0 -3.033373 1.295603 -0.156954 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1419302 1.3371402 1.3177780 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5226026748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.47D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\631anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.007258 -0.000152 0.000308 Ang= -0.83 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611301643 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003443505 0.000985593 0.001431233 2 1 -0.000599259 -0.000436166 -0.000133691 3 1 0.001265760 0.000334487 0.000071380 4 6 0.006946601 -0.000700870 -0.000079081 5 1 -0.002926094 0.000127884 -0.000955808 6 6 -0.002067630 -0.000518552 -0.000747098 7 1 0.000142002 -0.000077046 0.000129156 8 1 0.000201624 -0.000100940 0.000025947 9 6 -0.000293540 0.000715849 -0.000021439 10 1 -0.000303590 0.000119185 -0.000066091 11 1 0.000001153 -0.000147255 -0.000014924 12 6 0.005368552 0.000524521 0.001895963 13 1 -0.002477360 -0.000911104 -0.000530489 14 6 -0.002550032 -0.000128713 -0.001264184 15 1 0.000926273 -0.000166225 0.000174317 16 1 -0.000190956 0.000379353 0.000084808 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946601 RMS 0.001648849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002345928 RMS 0.000601561 Search for a local minimum. Step number 15 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 10 12 15 14 DE= 1.61D-04 DEPred=-3.45D-04 R=-4.68D-01 Trust test=-4.68D-01 RLast= 2.79D-01 DXMaxT set to 8.92D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60158. Iteration 1 RMS(Cart)= 0.01752935 RMS(Int)= 0.00035226 Iteration 2 RMS(Cart)= 0.00042690 RMS(Int)= 0.00013501 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00013501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05598 0.00036 -0.00050 0.00000 -0.00050 2.05547 R2 2.05304 0.00029 -0.00109 0.00000 -0.00109 2.05195 R3 2.52405 -0.00235 -0.00587 0.00000 -0.00587 2.51818 R4 2.06246 0.00033 -0.00016 0.00000 -0.00016 2.06230 R5 2.84267 0.00004 -0.00284 0.00000 -0.00284 2.83982 R6 2.07867 -0.00010 -0.00003 0.00000 -0.00003 2.07864 R7 2.07461 0.00011 -0.00030 0.00000 -0.00030 2.07431 R8 2.92267 0.00059 -0.00171 0.00000 -0.00171 2.92096 R9 2.07472 0.00013 -0.00082 0.00000 -0.00082 2.07390 R10 2.07789 0.00004 -0.00007 0.00000 -0.00007 2.07782 R11 2.84177 0.00030 -0.00058 0.00000 -0.00058 2.84118 R12 2.06190 0.00055 -0.00131 0.00000 -0.00131 2.06058 R13 2.52066 -0.00042 0.00482 0.00000 0.00482 2.52548 R14 2.05345 0.00011 -0.00005 0.00000 -0.00005 2.05340 R15 2.05609 0.00040 -0.00119 0.00000 -0.00119 2.05489 A1 2.03299 0.00005 -0.00089 0.00000 -0.00075 2.03224 A2 2.12295 -0.00006 0.00172 0.00000 0.00185 2.12480 A3 2.12674 0.00003 -0.00073 0.00000 -0.00060 2.12615 A4 2.07650 -0.00014 0.00158 0.00000 0.00197 2.07847 A5 2.18518 0.00001 0.00054 0.00000 0.00094 2.18612 A6 2.01748 0.00026 0.00028 0.00000 0.00067 2.01816 A7 1.91467 0.00032 -0.00238 0.00000 -0.00238 1.91229 A8 1.91506 0.00018 -0.00061 0.00000 -0.00060 1.91446 A9 1.96887 -0.00057 0.00079 0.00000 0.00079 1.96966 A10 1.85904 -0.00002 -0.00118 0.00000 -0.00118 1.85786 A11 1.88853 0.00003 0.00170 0.00000 0.00169 1.89023 A12 1.91428 0.00008 0.00157 0.00000 0.00157 1.91585 A13 1.91402 -0.00010 0.00101 0.00000 0.00101 1.91503 A14 1.88907 -0.00004 0.00112 0.00000 0.00112 1.89019 A15 1.96890 -0.00009 0.00201 0.00000 0.00201 1.97091 A16 1.85961 0.00012 -0.00069 0.00000 -0.00068 1.85893 A17 1.91507 0.00010 -0.00229 0.00000 -0.00228 1.91278 A18 1.91382 0.00002 -0.00129 0.00000 -0.00129 1.91253 A19 2.01838 0.00026 -0.00178 0.00000 -0.00133 2.01705 A20 2.18832 -0.00044 -0.00020 0.00000 0.00025 2.18857 A21 2.07486 0.00026 0.00224 0.00000 0.00269 2.07755 A22 2.12973 -0.00036 -0.00103 0.00000 -0.00085 2.12888 A23 2.12106 0.00029 0.00324 0.00000 0.00343 2.12449 A24 2.03212 0.00009 -0.00263 0.00000 -0.00245 2.02967 D1 3.08732 0.00140 0.00872 0.00000 0.00871 3.09603 D2 0.04653 -0.00025 -0.05869 0.00000 -0.05868 -0.01215 D3 -0.08967 0.00194 0.04741 0.00000 0.04740 -0.04227 D4 -3.13045 0.00030 -0.02001 0.00000 -0.02000 3.13274 D5 -2.17175 0.00071 0.04338 0.00000 0.04338 -2.12837 D6 -0.13513 0.00097 0.04023 0.00000 0.04023 -0.09490 D7 2.00478 0.00082 0.04236 0.00000 0.04236 2.04714 D8 1.06762 -0.00087 -0.02201 0.00000 -0.02201 1.04561 D9 3.10423 -0.00060 -0.02515 0.00000 -0.02516 3.07908 D10 -1.03904 -0.00076 -0.02302 0.00000 -0.02303 -1.06206 D11 1.00390 0.00007 0.00101 0.00000 0.00101 1.00491 D12 -1.01826 0.00000 0.00065 0.00000 0.00065 -1.01761 D13 -3.13910 0.00006 0.00020 0.00000 0.00020 -3.13891 D14 -1.11762 0.00001 0.00232 0.00000 0.00232 -1.11530 D15 -3.13978 -0.00006 0.00196 0.00000 0.00196 -3.13782 D16 1.02256 0.00000 0.00151 0.00000 0.00151 1.02407 D17 -3.13894 -0.00003 0.00193 0.00000 0.00193 -3.13701 D18 1.12209 -0.00010 0.00157 0.00000 0.00157 1.12366 D19 -0.99875 -0.00004 0.00112 0.00000 0.00112 -0.99764 D20 1.11839 -0.00080 -0.04325 0.00000 -0.04328 1.07511 D21 -2.08551 0.00065 0.02627 0.00000 0.02629 -2.05922 D22 -3.02520 -0.00092 -0.04223 0.00000 -0.04225 -3.06745 D23 0.05408 0.00053 0.02730 0.00000 0.02732 0.08141 D24 -0.98838 -0.00071 -0.04512 0.00000 -0.04514 -1.03351 D25 2.09091 0.00075 0.02441 0.00000 0.02443 2.11534 D26 -3.13968 0.00005 -0.00966 0.00000 -0.00963 3.13388 D27 0.02834 -0.00063 -0.05516 0.00000 -0.05513 -0.02680 D28 -0.06224 0.00155 0.06204 0.00000 0.06201 -0.00022 D29 3.10578 0.00086 0.01654 0.00000 0.01651 3.12229 Item Value Threshold Converged? Maximum Force 0.002346 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.067367 0.001800 NO RMS Displacement 0.017508 0.001200 NO Predicted change in Energy=-1.258594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.568649 -5.116229 -0.515399 2 1 0 3.722542 -6.192263 -0.555170 3 1 0 3.708828 -4.573110 -1.445144 4 6 0 3.229775 -4.497825 0.615296 5 1 0 3.128243 -3.411236 0.615848 6 6 0 3.005874 -5.172333 1.939390 7 1 0 1.987404 -4.957175 2.294857 8 1 0 3.068101 -6.261166 1.815008 9 6 0 4.006006 -4.712028 3.024311 10 1 0 3.939818 -3.623955 3.151344 11 1 0 5.024224 -4.923550 2.667287 12 6 0 3.785767 -5.388619 4.348774 13 1 0 3.902354 -6.472781 4.348548 14 6 0 3.459220 -4.771614 5.488383 15 1 0 3.306117 -5.317932 6.415107 16 1 0 3.349160 -3.691144 5.542401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087710 0.000000 3 H 1.085843 1.847674 0.000000 4 C 1.332565 2.117528 2.116736 0.000000 5 H 2.093007 3.075481 2.436128 1.091323 0.000000 6 C 2.519098 2.788673 3.508317 1.502770 2.206400 7 H 3.228493 3.557920 4.135023 2.139021 2.551570 8 H 2.644282 2.459834 3.726749 2.138882 3.092524 9 C 3.589458 3.883829 4.481478 2.540034 2.874582 10 H 3.976135 4.514604 4.699144 2.774770 2.670701 11 H 3.505041 3.699762 4.331878 2.758977 3.176514 12 C 4.876630 4.969759 5.851535 3.878337 4.275174 13 H 5.060590 4.915024 6.100252 4.276679 4.889310 14 C 6.014660 6.213865 6.940858 4.886163 5.069692 15 H 6.938409 7.037231 7.905726 5.858005 6.107253 16 H 6.227036 6.601164 7.052163 4.994131 4.939441 6 7 8 9 10 6 C 0.000000 7 H 1.099968 0.000000 8 H 1.097680 1.760271 0.000000 9 C 1.545703 2.160314 2.177592 0.000000 10 H 2.176823 2.514551 3.082299 1.097461 0.000000 11 H 2.159968 3.059756 2.518335 1.099534 1.760452 12 C 2.541681 2.763843 2.774230 1.503490 2.138132 13 H 2.880778 3.190884 2.675740 2.205583 3.090390 14 C 3.600201 3.521262 3.983143 2.524713 2.647612 15 H 4.488139 4.341153 4.701836 3.514892 3.731392 16 H 3.910684 3.742159 4.536239 2.795429 2.463848 11 12 13 14 15 11 H 0.000000 12 C 2.139501 0.000000 13 H 2.546634 1.090413 0.000000 14 C 3.229691 1.336427 2.095128 0.000000 15 H 4.141689 2.122450 2.441279 1.086610 0.000000 16 H 3.548371 2.120563 3.077143 1.087403 1.846594 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993598 -0.209436 0.152053 2 1 0 3.019279 -1.294621 0.221532 3 1 0 3.921818 0.310947 0.368072 4 6 0 1.880940 0.445844 -0.177081 5 1 0 1.892617 1.537001 -0.192154 6 6 0 0.560680 -0.194683 -0.501054 7 1 0 0.244415 0.103952 -1.511363 8 1 0 0.674168 -1.286300 -0.520875 9 6 0 -0.556470 0.196867 0.492859 10 1 0 -0.672466 1.288067 0.508578 11 1 0 -0.238610 -0.098139 1.503260 12 6 0 -1.877247 -0.446022 0.172355 13 1 0 -1.889782 -1.535943 0.202607 14 6 0 -2.999275 0.206987 -0.144930 15 1 0 -3.924029 -0.315597 -0.373969 16 1 0 -3.040762 1.293288 -0.170900 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2251840 1.3361842 1.3163542 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5518429482 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\631anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002817 -0.000070 0.000122 Ang= -0.32 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004439 0.000081 -0.000186 Ang= 0.51 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611589821 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000436358 0.000003602 -0.000544858 2 1 -0.001323090 -0.000736241 -0.000194879 3 1 0.000932950 0.000432090 -0.000470573 4 6 0.001374773 0.000600371 0.000871462 5 1 -0.001497465 0.000238695 -0.000585217 6 6 -0.001041503 -0.000767050 0.000163975 7 1 0.000182584 0.000046017 0.000209254 8 1 0.000367719 -0.000243194 0.000117355 9 6 0.001283404 0.000909981 0.000963374 10 1 -0.000276609 0.000442605 -0.000245670 11 1 0.000061900 -0.000128194 -0.000354358 12 6 -0.000916822 0.001766343 0.002997442 13 1 -0.000622709 -0.001045594 0.000207414 14 6 0.001611881 -0.001837497 -0.002655425 15 1 0.000139082 -0.000402374 -0.000028935 16 1 -0.000712453 0.000720439 -0.000450363 ------------------------------------------------------------------- Cartesian Forces: Max 0.002997442 RMS 0.000963112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003627889 RMS 0.000635042 Search for a local minimum. Step number 16 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 12 14 15 16 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 1 1 0 1 0 Eigenvalues --- 0.00192 0.00237 0.00238 0.00253 0.01255 Eigenvalues --- 0.01784 0.02132 0.02819 0.03672 0.03907 Eigenvalues --- 0.03926 0.05190 0.05294 0.09186 0.09274 Eigenvalues --- 0.12760 0.12802 0.14836 0.15548 0.15733 Eigenvalues --- 0.15999 0.16037 0.16070 0.20825 0.21453 Eigenvalues --- 0.21958 0.22089 0.26843 0.28107 0.28390 Eigenvalues --- 0.30478 0.33597 0.37035 0.37112 0.37198 Eigenvalues --- 0.37225 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.37300 0.66290 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-1.02895842D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.99875 0.00125 Iteration 1 RMS(Cart)= 0.04387609 RMS(Int)= 0.00162038 Iteration 2 RMS(Cart)= 0.00182860 RMS(Int)= 0.00008571 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00008569 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05547 0.00055 0.00000 0.00457 0.00457 2.06005 R2 2.05195 0.00074 0.00000 0.00593 0.00593 2.05787 R3 2.51818 0.00118 0.00001 0.01665 0.01666 2.53484 R4 2.06230 0.00038 0.00000 0.00329 0.00329 2.06559 R5 2.83982 0.00105 0.00000 0.01238 0.01238 2.85221 R6 2.07864 -0.00009 0.00000 0.00089 0.00089 2.07953 R7 2.07431 0.00025 0.00000 0.00232 0.00232 2.07663 R8 2.92096 0.00079 0.00000 0.00422 0.00422 2.92518 R9 2.07390 0.00043 0.00000 0.00393 0.00393 2.07783 R10 2.07782 0.00020 0.00000 0.00294 0.00294 2.08076 R11 2.84118 0.00050 0.00000 0.00510 0.00510 2.84628 R12 2.06058 0.00097 0.00000 0.00847 0.00847 2.06905 R13 2.52548 -0.00363 -0.00001 -0.01922 -0.01923 2.50625 R14 2.05340 0.00016 0.00000 0.00183 0.00183 2.05522 R15 2.05489 0.00076 0.00000 0.00637 0.00637 2.06126 A1 2.03224 0.00006 0.00000 -0.00003 -0.00006 2.03218 A2 2.12480 -0.00023 0.00000 -0.00432 -0.00435 2.12045 A3 2.12615 0.00017 0.00000 0.00439 0.00436 2.13051 A4 2.07847 -0.00027 0.00000 -0.00537 -0.00576 2.07271 A5 2.18612 0.00009 0.00000 0.00362 0.00324 2.18935 A6 2.01816 0.00019 0.00000 0.00318 0.00279 2.02095 A7 1.91229 0.00022 0.00000 0.00817 0.00816 1.92045 A8 1.91446 0.00016 0.00000 0.00097 0.00094 1.91540 A9 1.96966 -0.00018 0.00000 -0.00322 -0.00322 1.96644 A10 1.85786 0.00012 0.00000 0.00475 0.00472 1.86258 A11 1.89023 -0.00017 0.00000 -0.00429 -0.00429 1.88594 A12 1.91585 -0.00014 0.00000 -0.00591 -0.00592 1.90993 A13 1.91503 -0.00006 0.00000 -0.00448 -0.00447 1.91056 A14 1.89019 -0.00006 0.00000 -0.00282 -0.00281 1.88738 A15 1.97091 -0.00068 0.00000 -0.00832 -0.00833 1.96258 A16 1.85893 0.00003 0.00000 0.00320 0.00316 1.86209 A17 1.91278 0.00041 0.00000 0.00787 0.00784 1.92063 A18 1.91253 0.00040 0.00000 0.00512 0.00509 1.91762 A19 2.01705 0.00060 0.00000 0.00871 0.00869 2.02574 A20 2.18857 -0.00044 0.00000 -0.00453 -0.00456 2.18401 A21 2.07755 -0.00016 0.00000 -0.00426 -0.00428 2.07326 A22 2.12888 -0.00030 0.00000 -0.00581 -0.00582 2.12306 A23 2.12449 -0.00018 0.00000 -0.00061 -0.00062 2.12386 A24 2.02967 0.00049 0.00000 0.00630 0.00629 2.03597 D1 3.09603 0.00145 -0.00001 0.12035 0.12026 -3.06689 D2 -0.01215 0.00103 0.00007 0.06610 0.06625 0.05410 D3 -0.04227 0.00096 -0.00006 0.10607 0.10594 0.06367 D4 3.13274 0.00054 0.00002 0.05183 0.05193 -3.09852 D5 -2.12837 0.00009 -0.00005 0.07463 0.07461 -2.05376 D6 -0.09490 0.00046 -0.00005 0.08565 0.08566 -0.00925 D7 2.04714 0.00027 -0.00005 0.07650 0.07650 2.12364 D8 1.04561 -0.00032 0.00003 0.02220 0.02217 1.06778 D9 3.07908 0.00005 0.00003 0.03322 0.03321 3.11229 D10 -1.06206 -0.00013 0.00003 0.02407 0.02405 -1.03801 D11 1.00491 -0.00001 0.00000 -0.00156 -0.00157 1.00334 D12 -1.01761 0.00002 0.00000 -0.00136 -0.00136 -1.01897 D13 -3.13891 0.00000 0.00000 -0.00047 -0.00047 -3.13938 D14 -1.11530 -0.00005 0.00000 -0.00680 -0.00681 -1.12212 D15 -3.13782 -0.00002 0.00000 -0.00661 -0.00661 3.13876 D16 1.02407 -0.00004 0.00000 -0.00572 -0.00572 1.01835 D17 -3.13701 -0.00002 0.00000 -0.00687 -0.00687 3.13930 D18 1.12366 0.00001 0.00000 -0.00667 -0.00666 1.11699 D19 -0.99764 -0.00001 0.00000 -0.00578 -0.00578 -1.00341 D20 1.07511 -0.00011 0.00005 -0.04017 -0.04013 1.03498 D21 -2.05922 0.00006 -0.00003 -0.02736 -0.02738 -2.08659 D22 -3.06745 -0.00036 0.00005 -0.04597 -0.04597 -3.11342 D23 0.08141 -0.00019 -0.00003 -0.03316 -0.03321 0.04819 D24 -1.03351 0.00013 0.00006 -0.03464 -0.03457 -1.06809 D25 2.11534 0.00031 -0.00003 -0.02183 -0.02182 2.09353 D26 3.13388 -0.00001 0.00001 0.05079 0.05082 -3.09849 D27 -0.02680 0.00055 0.00007 0.04272 0.04281 0.01602 D28 -0.00022 0.00016 -0.00008 0.06395 0.06385 0.06363 D29 3.12229 0.00072 -0.00002 0.05589 0.05584 -3.10506 Item Value Threshold Converged? Maximum Force 0.003628 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.247138 0.001800 NO RMS Displacement 0.043882 0.001200 NO Predicted change in Energy=-3.437773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.549971 -5.118196 -0.538157 2 1 0 3.591763 -6.205430 -0.605682 3 1 0 3.744420 -4.567544 -1.457315 4 6 0 3.261598 -4.498368 0.615949 5 1 0 3.161870 -3.409867 0.617650 6 6 0 3.031614 -5.180978 1.942301 7 1 0 2.005896 -4.989594 2.291933 8 1 0 3.126458 -6.269065 1.821213 9 6 0 4.010577 -4.697686 3.039649 10 1 0 3.917840 -3.608654 3.159652 11 1 0 5.037393 -4.891259 2.692406 12 6 0 3.778711 -5.384148 4.360108 13 1 0 3.875205 -6.474782 4.358852 14 6 0 3.452043 -4.773150 5.491000 15 1 0 3.336386 -5.321584 6.423022 16 1 0 3.310341 -3.692654 5.538261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090130 0.000000 3 H 1.088980 1.852364 0.000000 4 C 1.341382 2.124959 2.129864 0.000000 5 H 2.098786 3.081643 2.446438 1.093062 0.000000 6 C 2.534819 2.802765 3.527291 1.509324 2.215514 7 H 3.226471 3.519858 4.154208 2.151049 2.575856 8 H 2.659039 2.471918 3.745102 2.146227 3.102391 9 C 3.631761 3.967007 4.506713 2.544606 2.871387 10 H 4.010965 4.585555 4.718678 2.773566 2.659470 11 H 3.563771 3.833312 4.358526 2.760341 3.164920 12 C 4.910810 5.036718 5.874557 3.882105 4.276011 13 H 5.091837 4.979909 6.122291 4.276920 4.888675 14 C 6.039816 6.264222 6.957501 4.886501 5.068755 15 H 6.967424 7.088659 7.926839 5.865610 6.114528 16 H 6.245995 6.643891 7.063422 4.988057 4.930965 6 7 8 9 10 6 C 0.000000 7 H 1.100440 0.000000 8 H 1.098905 1.764733 0.000000 9 C 1.547938 2.159406 2.176117 0.000000 10 H 2.177049 2.513058 3.081476 1.099542 0.000000 11 H 2.160959 3.059416 2.511773 1.101091 1.765444 12 C 2.538744 2.752434 2.766677 1.506188 2.147750 13 H 2.867977 3.157888 2.653781 2.217361 3.107183 14 C 3.596713 3.517416 3.976318 2.515308 2.647300 15 H 4.493274 4.352737 4.703024 3.505851 3.731193 16 H 3.901759 3.731257 4.526385 2.782711 2.456398 11 12 13 14 15 11 H 0.000000 12 C 2.146731 0.000000 13 H 2.575902 1.094895 0.000000 14 C 3.218604 1.326253 2.087193 0.000000 15 H 4.122633 2.110730 2.425075 1.087576 0.000000 16 H 3.538115 2.113899 3.074137 1.090773 1.853887 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.018603 -0.198066 0.141146 2 1 0 3.077417 -1.286270 0.168302 3 1 0 3.933869 0.342938 0.376688 4 6 0 1.879614 0.434368 -0.178287 5 1 0 1.888651 1.524260 -0.260980 6 6 0 0.557813 -0.235114 -0.465856 7 1 0 0.246196 -0.025468 -1.500221 8 1 0 0.668261 -1.325371 -0.383801 9 6 0 -0.570481 0.240889 0.480972 10 1 0 -0.679913 1.332050 0.401075 11 1 0 -0.261304 0.029055 1.516316 12 6 0 -1.886350 -0.432458 0.191672 13 1 0 -1.895731 -1.524429 0.271083 14 6 0 -3.000834 0.191571 -0.165342 15 1 0 -3.931748 -0.348336 -0.322574 16 1 0 -3.035886 1.274431 -0.291719 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4482031 1.3279032 1.3059299 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1839268729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\631anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999499 0.031644 0.000174 -0.000383 Ang= 3.63 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611133689 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001661123 0.002812988 0.006853513 2 1 0.002330876 0.001172728 0.000612354 3 1 -0.002163244 -0.000441035 0.001163826 4 6 -0.000963629 -0.004094550 -0.006165397 5 1 0.002731357 -0.000592632 0.000801430 6 6 -0.000413216 0.000372610 -0.002580058 7 1 0.000297369 0.000078852 -0.000478893 8 1 -0.000366037 0.000623153 -0.000266785 9 6 -0.001056768 -0.000745511 -0.001186614 10 1 0.000273293 -0.001160197 0.000617411 11 1 -0.000705487 0.000169143 0.000748442 12 6 0.001936591 -0.004339802 -0.007641627 13 1 0.001663134 0.002134881 -0.000524181 14 6 -0.001030033 0.004862621 0.007956859 15 1 -0.002094687 0.000507938 -0.000430539 16 1 0.001221604 -0.001361188 0.000520260 ------------------------------------------------------------------- Cartesian Forces: Max 0.007956859 RMS 0.002638296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009384426 RMS 0.001846348 Search for a local minimum. Step number 17 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 12 14 15 17 16 DE= 4.56D-04 DEPred=-3.44D-04 R=-1.33D+00 Trust test=-1.33D+00 RLast= 2.73D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69840. Iteration 1 RMS(Cart)= 0.03062544 RMS(Int)= 0.00079023 Iteration 2 RMS(Cart)= 0.00089429 RMS(Int)= 0.00001807 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00001806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06005 -0.00112 -0.00319 0.00000 -0.00319 2.05685 R2 2.05787 -0.00159 -0.00414 0.00000 -0.00414 2.05373 R3 2.53484 -0.00938 -0.01164 0.00000 -0.01164 2.52321 R4 2.06559 -0.00084 -0.00230 0.00000 -0.00230 2.06329 R5 2.85221 -0.00334 -0.00865 0.00000 -0.00865 2.84356 R6 2.07953 -0.00042 -0.00062 0.00000 -0.00062 2.07891 R7 2.07663 -0.00062 -0.00162 0.00000 -0.00162 2.07501 R8 2.92518 0.00019 -0.00295 0.00000 -0.00295 2.92223 R9 2.07783 -0.00111 -0.00275 0.00000 -0.00275 2.07509 R10 2.08076 -0.00092 -0.00205 0.00000 -0.00205 2.07870 R11 2.84628 -0.00118 -0.00356 0.00000 -0.00356 2.84272 R12 2.06905 -0.00198 -0.00592 0.00000 -0.00592 2.06314 R13 2.50625 0.00918 0.01343 0.00000 0.01343 2.51968 R14 2.05522 -0.00040 -0.00127 0.00000 -0.00127 2.05395 R15 2.06126 -0.00149 -0.00445 0.00000 -0.00445 2.05681 A1 2.03218 0.00033 0.00004 0.00000 0.00005 2.03223 A2 2.12045 0.00037 0.00304 0.00000 0.00304 2.12349 A3 2.13051 -0.00069 -0.00305 0.00000 -0.00304 2.12747 A4 2.07271 0.00066 0.00402 0.00000 0.00410 2.07682 A5 2.18935 -0.00077 -0.00226 0.00000 -0.00218 2.18717 A6 2.02095 0.00012 -0.00195 0.00000 -0.00187 2.01908 A7 1.92045 -0.00016 -0.00570 0.00000 -0.00570 1.91475 A8 1.91540 -0.00008 -0.00066 0.00000 -0.00065 1.91475 A9 1.96644 -0.00042 0.00225 0.00000 0.00225 1.96869 A10 1.86258 -0.00011 -0.00330 0.00000 -0.00329 1.85929 A11 1.88594 0.00043 0.00299 0.00000 0.00299 1.88893 A12 1.90993 0.00037 0.00413 0.00000 0.00414 1.91407 A13 1.91056 0.00021 0.00312 0.00000 0.00312 1.91367 A14 1.88738 -0.00001 0.00197 0.00000 0.00196 1.88934 A15 1.96258 0.00116 0.00582 0.00000 0.00582 1.96840 A16 1.86209 0.00010 -0.00221 0.00000 -0.00220 1.85989 A17 1.92063 -0.00088 -0.00548 0.00000 -0.00547 1.91516 A18 1.91762 -0.00061 -0.00355 0.00000 -0.00355 1.91407 A19 2.02574 -0.00132 -0.00607 0.00000 -0.00607 2.01968 A20 2.18401 0.00069 0.00318 0.00000 0.00319 2.18720 A21 2.07326 0.00063 0.00299 0.00000 0.00300 2.07626 A22 2.12306 0.00072 0.00407 0.00000 0.00407 2.12713 A23 2.12386 0.00001 0.00044 0.00000 0.00044 2.12430 A24 2.03597 -0.00071 -0.00440 0.00000 -0.00439 2.03157 D1 -3.06689 -0.00249 -0.08399 0.00000 -0.08398 3.13232 D2 0.05410 -0.00179 -0.04627 0.00000 -0.04628 0.00782 D3 0.06367 -0.00197 -0.07399 0.00000 -0.07397 -0.01030 D4 -3.09852 -0.00127 -0.03627 0.00000 -0.03628 -3.13480 D5 -2.05376 -0.00035 -0.05211 0.00000 -0.05212 -2.10587 D6 -0.00925 -0.00063 -0.05982 0.00000 -0.05983 -0.06908 D7 2.12364 -0.00050 -0.05342 0.00000 -0.05344 2.07020 D8 1.06778 0.00034 -0.01548 0.00000 -0.01547 1.05231 D9 3.11229 0.00006 -0.02319 0.00000 -0.02319 3.08910 D10 -1.03801 0.00019 -0.01680 0.00000 -0.01679 -1.05480 D11 1.00334 0.00013 0.00110 0.00000 0.00110 1.00444 D12 -1.01897 -0.00009 0.00095 0.00000 0.00095 -1.01802 D13 -3.13938 -0.00005 0.00033 0.00000 0.00033 -3.13905 D14 -1.12212 0.00031 0.00476 0.00000 0.00476 -1.11735 D15 3.13876 0.00009 0.00461 0.00000 0.00461 -3.13981 D16 1.01835 0.00012 0.00399 0.00000 0.00399 1.02235 D17 3.13930 0.00001 0.00480 0.00000 0.00480 -3.13908 D18 1.11699 -0.00021 0.00465 0.00000 0.00465 1.12165 D19 -1.00341 -0.00017 0.00403 0.00000 0.00403 -0.99938 D20 1.03498 0.00002 0.02803 0.00000 0.02803 1.06301 D21 -2.08659 -0.00009 0.01912 0.00000 0.01911 -2.06748 D22 -3.11342 0.00046 0.03210 0.00000 0.03211 -3.08130 D23 0.04819 0.00035 0.02319 0.00000 0.02320 0.07139 D24 -1.06809 -0.00031 0.02415 0.00000 0.02414 -1.04394 D25 2.09353 -0.00042 0.01524 0.00000 0.01523 2.10875 D26 -3.09849 -0.00175 -0.03549 0.00000 -0.03550 -3.13399 D27 0.01602 -0.00094 -0.02990 0.00000 -0.02991 -0.01389 D28 0.06363 -0.00185 -0.04459 0.00000 -0.04459 0.01904 D29 -3.10506 -0.00103 -0.03900 0.00000 -0.03899 3.13914 Item Value Threshold Converged? Maximum Force 0.009384 0.000450 NO RMS Force 0.001846 0.000300 NO Maximum Displacement 0.173119 0.001800 NO RMS Displacement 0.030656 0.001200 NO Predicted change in Energy=-1.071111D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.563033 -5.116886 -0.522391 2 1 0 3.683373 -6.197571 -0.570766 3 1 0 3.719473 -4.570653 -1.448818 4 6 0 3.239297 -4.497874 0.615521 5 1 0 3.138343 -3.410704 0.616373 6 6 0 3.013573 -5.174868 1.940281 7 1 0 1.992862 -4.966884 2.294026 8 1 0 3.085639 -6.263567 1.816783 9 6 0 4.007411 -4.707642 3.028981 10 1 0 3.933205 -3.619219 3.153989 11 1 0 5.028258 -4.913751 2.674865 12 6 0 3.783652 -5.387232 4.352242 13 1 0 3.894179 -6.473387 4.351712 14 6 0 3.457068 -4.772058 5.489233 15 1 0 3.315206 -5.319190 6.417606 16 1 0 3.337509 -3.691474 5.541202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088440 0.000000 3 H 1.086789 1.849092 0.000000 4 C 1.335224 2.119776 2.120698 0.000000 5 H 2.094803 3.077821 2.438895 1.091847 0.000000 6 C 2.523890 2.792832 3.514166 1.504747 2.209202 7 H 3.228025 3.546752 4.140902 2.142651 2.558973 8 H 2.648494 2.462120 3.732540 2.141102 3.095576 9 C 3.602388 3.909356 4.489138 2.541416 2.873675 10 H 3.986954 4.536972 4.704969 2.774412 2.667354 11 H 3.522867 3.740459 4.339977 2.759390 3.173062 12 C 4.887106 4.990262 5.858602 3.879481 4.275489 13 H 5.070171 4.934703 6.107132 4.276757 4.889179 14 C 6.022438 6.229518 6.945932 4.886274 5.069481 15 H 6.947367 7.052974 7.912292 5.860420 6.109657 16 H 6.232962 6.614854 7.055439 4.992220 4.936845 6 7 8 9 10 6 C 0.000000 7 H 1.100111 0.000000 8 H 1.098049 1.761621 0.000000 9 C 1.546377 2.160040 2.177152 0.000000 10 H 2.176890 2.514094 3.082055 1.098089 0.000000 11 H 2.160267 3.059655 2.516362 1.100003 1.761963 12 C 2.540802 2.760412 2.771956 1.504304 2.141039 13 H 2.876911 3.180979 2.669012 2.209138 3.095536 14 C 3.599167 3.520114 3.981136 2.521877 2.647472 15 H 4.489794 4.344724 4.702353 3.512252 3.731357 16 H 3.907943 3.738836 4.533254 2.791526 2.461475 11 12 13 14 15 11 H 0.000000 12 C 2.141686 0.000000 13 H 2.555468 1.091765 0.000000 14 C 3.226357 1.333358 2.092736 0.000000 15 H 4.136065 2.118915 2.436248 1.086902 0.000000 16 H 3.545205 2.118552 3.076331 1.088419 1.848795 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001281 -0.205687 0.149068 2 1 0 3.037202 -1.291988 0.207053 3 1 0 3.925467 0.321518 0.370531 4 6 0 1.880510 0.442140 -0.178067 5 1 0 1.891425 1.533320 -0.214629 6 6 0 0.559803 -0.207710 -0.490621 7 1 0 0.244885 0.063238 -1.509276 8 1 0 0.672486 -1.299896 -0.478580 9 6 0 -0.560727 0.210748 0.489475 10 1 0 -0.674844 1.302798 0.475229 11 1 0 -0.245430 -0.058340 1.508389 12 6 0 -1.880027 -0.441823 0.178782 13 1 0 -1.891602 -1.532550 0.224942 14 6 0 -2.999803 0.202331 -0.151388 15 1 0 -3.926470 -0.326609 -0.358430 16 1 0 -3.039344 1.288519 -0.208728 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2934863 1.3336109 1.3131598 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4387027645 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\631anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.010068 0.000048 -0.000119 Ang= 1.15 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999767 -0.021576 -0.000126 0.000265 Ang= -2.47 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611694226 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266283 0.000879796 0.001761519 2 1 -0.000260043 -0.000067765 0.000042953 3 1 0.000007399 0.000111720 0.000038062 4 6 0.000758315 -0.000877069 -0.001313880 5 1 -0.000219846 -0.000017581 -0.000145807 6 6 -0.000840853 -0.000424120 -0.000695204 7 1 0.000218161 0.000057149 -0.000001925 8 1 0.000151563 0.000017849 0.000000996 9 6 0.000575185 0.000413858 0.000320475 10 1 -0.000114675 -0.000049986 0.000014558 11 1 -0.000168870 -0.000034049 -0.000021078 12 6 -0.000069478 -0.000049631 -0.000137703 13 1 0.000052009 -0.000067012 -0.000017929 14 6 0.000842351 0.000146371 0.000473406 15 1 -0.000521033 -0.000110957 -0.000162208 16 1 -0.000143904 0.000071428 -0.000156234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001761519 RMS 0.000470389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002124281 RMS 0.000297507 Search for a local minimum. Step number 18 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 10 12 14 15 17 16 18 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00237 0.00238 0.00290 0.01771 Eigenvalues --- 0.01977 0.02539 0.03069 0.03712 0.03923 Eigenvalues --- 0.03948 0.05198 0.05306 0.09230 0.09256 Eigenvalues --- 0.12754 0.12800 0.14914 0.15592 0.15823 Eigenvalues --- 0.16006 0.16041 0.16096 0.20911 0.21486 Eigenvalues --- 0.21988 0.22123 0.27183 0.28062 0.28495 Eigenvalues --- 0.33421 0.37008 0.37088 0.37189 0.37224 Eigenvalues --- 0.37225 0.37230 0.37230 0.37232 0.37281 Eigenvalues --- 0.41218 0.68030 RFO step: Lambda=-1.85084384D-04 EMin= 1.91389100D-03 Quartic linear search produced a step of -0.01058. Iteration 1 RMS(Cart)= 0.03845365 RMS(Int)= 0.00222598 Iteration 2 RMS(Cart)= 0.00221867 RMS(Int)= 0.00077496 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00077495 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05685 0.00004 -0.00001 0.00046 0.00044 2.05729 R2 2.05373 0.00003 -0.00002 0.00115 0.00113 2.05487 R3 2.52321 -0.00212 -0.00005 -0.00327 -0.00332 2.51989 R4 2.06329 0.00000 -0.00001 -0.00008 -0.00009 2.06320 R5 2.84356 -0.00031 -0.00004 0.00227 0.00223 2.84579 R6 2.07891 -0.00019 0.00000 -0.00031 -0.00031 2.07859 R7 2.07501 -0.00001 -0.00001 0.00018 0.00017 2.07518 R8 2.92223 0.00060 -0.00001 0.00308 0.00307 2.92530 R9 2.07509 -0.00004 -0.00001 0.00077 0.00076 2.07585 R10 2.07870 -0.00014 -0.00001 -0.00021 -0.00022 2.07849 R11 2.84272 -0.00001 -0.00002 0.00039 0.00037 2.84309 R12 2.06314 0.00007 -0.00003 0.00174 0.00171 2.06484 R13 2.51968 0.00014 0.00006 -0.00440 -0.00434 2.51534 R14 2.05395 -0.00001 -0.00001 -0.00039 -0.00039 2.05355 R15 2.05681 0.00008 -0.00002 0.00166 0.00164 2.05845 A1 2.03223 0.00015 0.00000 0.00362 0.00297 2.03519 A2 2.12349 -0.00006 0.00001 -0.00318 -0.00382 2.11967 A3 2.12747 -0.00008 -0.00001 -0.00050 -0.00117 2.12630 A4 2.07682 -0.00002 0.00002 -0.00046 -0.00097 2.07585 A5 2.18717 -0.00016 -0.00001 -0.00148 -0.00201 2.18516 A6 2.01908 0.00018 -0.00001 0.00279 0.00226 2.02134 A7 1.91475 0.00010 -0.00003 0.00446 0.00443 1.91918 A8 1.91475 0.00009 0.00000 0.00050 0.00049 1.91524 A9 1.96869 -0.00025 0.00001 -0.00338 -0.00337 1.96532 A10 1.85929 0.00005 -0.00002 0.00226 0.00224 1.86153 A11 1.88893 0.00001 0.00001 -0.00155 -0.00154 1.88740 A12 1.91407 0.00002 0.00002 -0.00197 -0.00195 1.91212 A13 1.91367 0.00003 0.00001 -0.00110 -0.00109 1.91259 A14 1.88934 -0.00004 0.00001 -0.00097 -0.00096 1.88838 A15 1.96840 -0.00013 0.00003 -0.00323 -0.00320 1.96520 A16 1.85989 0.00005 -0.00001 0.00158 0.00157 1.86146 A17 1.91516 0.00002 -0.00003 0.00198 0.00195 1.91711 A18 1.91407 0.00009 -0.00002 0.00198 0.00196 1.91603 A19 2.01968 0.00002 -0.00003 0.00087 0.00065 2.02032 A20 2.18720 -0.00010 0.00001 0.00125 0.00107 2.18827 A21 2.07626 0.00008 0.00001 -0.00246 -0.00264 2.07362 A22 2.12713 0.00000 0.00002 0.00243 -0.00112 2.12601 A23 2.12430 -0.00012 0.00000 -0.00560 -0.00917 2.11513 A24 2.03157 0.00013 -0.00002 0.00600 0.00238 2.03395 D1 3.13232 0.00026 -0.00038 0.06608 0.06564 -3.08523 D2 0.00782 0.00018 -0.00021 0.00299 0.00279 0.01061 D3 -0.01030 0.00007 -0.00034 -0.00366 -0.00401 -0.01431 D4 -3.13480 -0.00001 -0.00017 -0.06675 -0.06686 3.08152 D5 -2.10587 -0.00004 -0.00024 0.03999 0.03976 -2.06611 D6 -0.06908 0.00013 -0.00027 0.04561 0.04536 -0.02373 D7 2.07020 0.00004 -0.00024 0.04109 0.04087 2.11107 D8 1.05231 -0.00012 -0.00007 -0.02122 -0.02131 1.03099 D9 3.08910 0.00005 -0.00011 -0.01560 -0.01572 3.07338 D10 -1.05480 -0.00004 -0.00008 -0.02012 -0.02021 -1.07501 D11 1.00444 0.00003 0.00000 -0.00049 -0.00049 1.00394 D12 -1.01802 -0.00001 0.00000 -0.00124 -0.00124 -1.01926 D13 -3.13905 -0.00002 0.00000 -0.00098 -0.00098 -3.14003 D14 -1.11735 0.00006 0.00002 -0.00286 -0.00284 -1.12019 D15 -3.13981 0.00001 0.00002 -0.00361 -0.00359 3.13979 D16 1.02235 0.00001 0.00002 -0.00335 -0.00333 1.01902 D17 -3.13908 -0.00001 0.00002 -0.00363 -0.00360 3.14050 D18 1.12165 -0.00006 0.00002 -0.00437 -0.00435 1.11730 D19 -0.99938 -0.00006 0.00002 -0.00411 -0.00409 -1.00347 D20 1.06301 -0.00008 0.00013 -0.03436 -0.03424 1.02877 D21 -2.06748 0.00001 0.00009 0.00272 0.00282 -2.06466 D22 -3.08130 -0.00012 0.00015 -0.03658 -0.03644 -3.11775 D23 0.07139 -0.00003 0.00011 0.00050 0.00061 0.07200 D24 -1.04394 0.00000 0.00011 -0.03236 -0.03225 -1.07620 D25 2.10875 0.00009 0.00007 0.00472 0.00480 2.11356 D26 -3.13399 -0.00053 -0.00016 -0.14675 -0.14669 3.00251 D27 -0.01389 0.00010 -0.00014 0.01629 0.01597 0.00208 D28 0.01904 -0.00044 -0.00020 -0.10860 -0.10862 -0.08958 D29 3.13914 0.00019 -0.00018 0.05444 0.05404 -3.09001 Item Value Threshold Converged? Maximum Force 0.002124 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.212227 0.001800 NO RMS Displacement 0.038511 0.001200 NO Predicted change in Energy=-9.902638D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.554024 -5.117026 -0.522468 2 1 0 3.637909 -6.201199 -0.574835 3 1 0 3.651856 -4.575121 -1.460117 4 6 0 3.267029 -4.495923 0.622085 5 1 0 3.140215 -3.411523 0.617291 6 6 0 3.042107 -5.176614 1.946428 7 1 0 2.020518 -4.977530 2.302238 8 1 0 3.126084 -6.264574 1.823149 9 6 0 4.033293 -4.700562 3.036029 10 1 0 3.950449 -3.612114 3.158923 11 1 0 5.055171 -4.900931 2.681946 12 6 0 3.809832 -5.382272 4.358472 13 1 0 3.893910 -6.471678 4.351270 14 6 0 3.474061 -4.772320 5.492908 15 1 0 3.202901 -5.330600 6.384926 16 1 0 3.332725 -3.692972 5.532596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088674 0.000000 3 H 1.087390 1.851498 0.000000 4 C 1.333468 2.116160 2.118945 0.000000 5 H 2.092613 3.074274 2.435439 1.091801 0.000000 6 C 2.522114 2.785951 3.512568 1.505927 2.211736 7 H 3.217152 3.520066 4.120499 2.146777 2.558348 8 H 2.646115 2.452817 3.729682 2.142557 3.097450 9 C 3.614698 3.930214 4.514039 2.540898 2.882621 10 H 3.996818 4.554337 4.727797 2.771954 2.675184 11 H 3.545195 3.782321 4.385445 2.757628 3.185623 12 C 4.894831 5.003771 5.876430 3.878253 4.281201 13 H 5.069904 4.940163 6.117821 4.266546 4.886226 14 C 6.025775 6.235868 6.958092 4.883050 5.072954 15 H 6.919610 7.027479 7.894113 5.823328 6.078849 16 H 6.224203 6.609467 7.055357 4.976160 4.927118 6 7 8 9 10 6 C 0.000000 7 H 1.099945 0.000000 8 H 1.098138 1.763032 0.000000 9 C 1.548000 2.160191 2.177209 0.000000 10 H 2.177818 2.514538 3.082112 1.098492 0.000000 11 H 2.160883 3.059275 2.513649 1.099889 1.763226 12 C 2.539617 2.755641 2.770168 1.504501 2.142931 13 H 2.861123 3.152872 2.650253 2.210462 3.098708 14 C 3.595491 3.512160 3.976813 2.520743 2.649624 15 H 4.444079 4.265094 4.657040 3.507366 3.730834 16 H 3.891818 3.715802 4.518388 2.781884 2.454067 11 12 13 14 15 11 H 0.000000 12 C 2.143199 0.000000 13 H 2.569517 1.092669 0.000000 14 C 3.227686 1.331063 2.089839 0.000000 15 H 4.162642 2.116023 2.432141 1.086693 0.000000 16 H 3.542907 2.111855 3.071101 1.089285 1.850716 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005147 -0.201848 0.138201 2 1 0 3.046566 -1.288664 0.186439 3 1 0 3.942206 0.328467 0.290195 4 6 0 1.876825 0.438351 -0.170300 5 1 0 1.894163 1.526385 -0.259237 6 6 0 0.557227 -0.223048 -0.468674 7 1 0 0.242092 0.013960 -1.495512 8 1 0 0.669474 -1.314248 -0.417788 9 6 0 -0.565999 0.227872 0.496385 10 1 0 -0.677903 1.319517 0.446661 11 1 0 -0.252611 -0.010417 1.523401 12 6 0 -1.883763 -0.434612 0.199505 13 1 0 -1.887519 -1.526283 0.246044 14 6 0 -3.000192 0.196032 -0.157709 15 1 0 -3.885157 -0.345086 -0.481640 16 1 0 -3.026783 1.279889 -0.263009 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3346506 1.3335036 1.3126235 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4775316183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\631anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.012216 0.000110 -0.000066 Ang= 1.40 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610908223 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003103161 -0.000349933 -0.000505772 2 1 0.001570516 0.000230417 -0.000059263 3 1 0.001761411 -0.000145680 0.000576472 4 6 -0.004094311 -0.000623923 -0.000107495 5 1 0.001615463 0.000194997 0.000553581 6 6 0.002107289 0.000287063 0.000464893 7 1 0.000063731 0.000237720 -0.000650053 8 1 -0.000058958 0.000133736 -0.000110308 9 6 0.003065503 0.000088736 0.000834574 10 1 0.000055417 -0.000378179 0.000171878 11 1 -0.000081517 0.000230819 -0.000517481 12 6 -0.000832431 -0.002350718 -0.002612997 13 1 0.000261045 0.000402855 -0.000362911 14 6 -0.008517428 0.001924890 -0.000465646 15 1 0.004557751 0.000306044 0.001701125 16 1 0.001629682 -0.000188845 0.001089403 ------------------------------------------------------------------- Cartesian Forces: Max 0.008517428 RMS 0.001879066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004814289 RMS 0.001065980 Search for a local minimum. Step number 19 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 10 12 14 15 17 16 19 18 DE= 7.86D-04 DEPred=-9.90D-05 R=-7.94D+00 Trust test=-7.94D+00 RLast= 2.36D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.90410. Iteration 1 RMS(Cart)= 0.03481899 RMS(Int)= 0.00170821 Iteration 2 RMS(Cart)= 0.00180970 RMS(Int)= 0.00006707 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00006706 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05729 -0.00011 -0.00040 0.00000 -0.00040 2.05690 R2 2.05487 -0.00041 -0.00103 0.00000 -0.00103 2.05384 R3 2.51989 0.00016 0.00300 0.00000 0.00300 2.52289 R4 2.06320 0.00001 0.00008 0.00000 0.00008 2.06328 R5 2.84579 -0.00105 -0.00202 0.00000 -0.00202 2.84377 R6 2.07859 -0.00023 0.00028 0.00000 0.00028 2.07888 R7 2.07518 -0.00013 -0.00015 0.00000 -0.00015 2.07503 R8 2.92530 -0.00003 -0.00277 0.00000 -0.00277 2.92252 R9 2.07585 -0.00036 -0.00069 0.00000 -0.00069 2.07516 R10 2.07849 0.00005 0.00019 0.00000 0.00019 2.07868 R11 2.84309 -0.00018 -0.00034 0.00000 -0.00034 2.84276 R12 2.06484 -0.00038 -0.00154 0.00000 -0.00154 2.06330 R13 2.51534 0.00350 0.00392 0.00000 0.00392 2.51927 R14 2.05355 0.00010 0.00036 0.00000 0.00036 2.05391 R15 2.05845 -0.00036 -0.00148 0.00000 -0.00148 2.05697 A1 2.03519 -0.00035 -0.00268 0.00000 -0.00262 2.03257 A2 2.11967 0.00046 0.00346 0.00000 0.00351 2.12318 A3 2.12630 0.00006 0.00106 0.00000 0.00111 2.12741 A4 2.07585 0.00019 0.00087 0.00000 0.00092 2.07677 A5 2.18516 0.00009 0.00182 0.00000 0.00186 2.18703 A6 2.02134 -0.00023 -0.00204 0.00000 -0.00200 2.01934 A7 1.91918 -0.00074 -0.00400 0.00000 -0.00400 1.91518 A8 1.91524 -0.00018 -0.00044 0.00000 -0.00044 1.91480 A9 1.96532 0.00070 0.00305 0.00000 0.00305 1.96837 A10 1.86153 0.00013 -0.00203 0.00000 -0.00203 1.85950 A11 1.88740 0.00019 0.00139 0.00000 0.00139 1.88878 A12 1.91212 -0.00012 0.00177 0.00000 0.00177 1.91388 A13 1.91259 0.00035 0.00098 0.00000 0.00098 1.91357 A14 1.88838 -0.00005 0.00087 0.00000 0.00087 1.88925 A15 1.96520 -0.00085 0.00290 0.00000 0.00290 1.96809 A16 1.86146 -0.00014 -0.00142 0.00000 -0.00142 1.86004 A17 1.91711 -0.00002 -0.00176 0.00000 -0.00176 1.91534 A18 1.91603 0.00076 -0.00177 0.00000 -0.00177 1.91426 A19 2.02032 -0.00037 -0.00058 0.00000 -0.00057 2.01975 A20 2.18827 0.00000 -0.00097 0.00000 -0.00095 2.18732 A21 2.07362 0.00041 0.00238 0.00000 0.00240 2.07602 A22 2.12601 0.00036 0.00101 0.00000 0.00132 2.12733 A23 2.11513 0.00091 0.00829 0.00000 0.00860 2.12373 A24 2.03395 -0.00058 -0.00215 0.00000 -0.00184 2.03211 D1 -3.08523 -0.00204 -0.05935 0.00000 -0.05934 3.13861 D2 0.01061 -0.00068 -0.00252 0.00000 -0.00252 0.00808 D3 -0.01431 0.00091 0.00362 0.00000 0.00363 -0.01068 D4 3.08152 0.00227 0.06045 0.00000 0.06045 -3.14121 D5 -2.06611 -0.00046 -0.03595 0.00000 -0.03595 -2.10206 D6 -0.02373 -0.00086 -0.04101 0.00000 -0.04101 -0.06473 D7 2.11107 -0.00066 -0.03695 0.00000 -0.03695 2.07412 D8 1.03099 0.00087 0.01927 0.00000 0.01927 1.05027 D9 3.07338 0.00048 0.01421 0.00000 0.01421 3.08759 D10 -1.07501 0.00068 0.01827 0.00000 0.01827 -1.05674 D11 1.00394 -0.00007 0.00044 0.00000 0.00045 1.00439 D12 -1.01926 -0.00005 0.00112 0.00000 0.00112 -1.01814 D13 -3.14003 -0.00043 0.00089 0.00000 0.00089 -3.13914 D14 -1.12019 0.00029 0.00257 0.00000 0.00257 -1.11763 D15 3.13979 0.00030 0.00324 0.00000 0.00324 -3.14016 D16 1.01902 -0.00008 0.00301 0.00000 0.00301 1.02203 D17 3.14050 0.00010 0.00326 0.00000 0.00326 -3.13943 D18 1.11730 0.00011 0.00393 0.00000 0.00393 1.12123 D19 -1.00347 -0.00027 0.00370 0.00000 0.00370 -0.99977 D20 1.02877 0.00067 0.03096 0.00000 0.03096 1.05973 D21 -2.06466 -0.00042 -0.00255 0.00000 -0.00255 -2.06721 D22 -3.11775 0.00051 0.03295 0.00000 0.03295 -3.08480 D23 0.07200 -0.00058 -0.00055 0.00000 -0.00056 0.07145 D24 -1.07620 0.00077 0.02916 0.00000 0.02916 -1.04703 D25 2.11356 -0.00032 -0.00434 0.00000 -0.00434 2.10921 D26 3.00251 0.00481 0.13262 0.00000 0.13262 3.13513 D27 0.00208 -0.00106 -0.01444 0.00000 -0.01444 -0.01236 D28 -0.08958 0.00371 0.09820 0.00000 0.09820 0.00863 D29 -3.09001 -0.00217 -0.04886 0.00000 -0.04886 -3.13887 Item Value Threshold Converged? Maximum Force 0.004814 0.000450 NO RMS Force 0.001066 0.000300 NO Maximum Displacement 0.191718 0.001800 NO RMS Displacement 0.034828 0.001200 NO Predicted change in Energy=-1.314000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.562156 -5.116928 -0.522478 2 1 0 3.679024 -6.197995 -0.571348 3 1 0 3.713013 -4.571142 -1.450162 4 6 0 3.241945 -4.497694 0.616112 5 1 0 3.138521 -3.410761 0.616365 6 6 0 3.016305 -5.175013 1.940850 7 1 0 1.995512 -4.967870 2.294799 8 1 0 3.089506 -6.263650 1.817394 9 6 0 4.009907 -4.706924 3.029616 10 1 0 3.934880 -3.618492 3.154399 11 1 0 5.030849 -4.912496 2.675497 12 6 0 3.786185 -5.386688 4.352816 13 1 0 3.894173 -6.473185 4.351672 14 6 0 3.458733 -4.772004 5.489564 15 1 0 3.304353 -5.320579 6.415061 16 1 0 3.337021 -3.691537 5.540684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088463 0.000000 3 H 1.086847 1.849356 0.000000 4 C 1.335056 2.119463 2.120563 0.000000 5 H 2.094621 3.077577 2.438659 1.091843 0.000000 6 C 2.523749 2.792280 3.514117 1.504860 2.209476 7 H 3.227018 3.544323 4.139074 2.143047 2.558945 8 H 2.648277 2.461287 3.732327 2.141242 3.095780 9 C 3.603604 3.911486 4.491658 2.541367 2.874567 10 H 3.987940 4.538776 4.707308 2.774177 2.668138 11 H 3.525039 3.744588 4.344453 2.759222 3.174293 12 C 4.887888 4.991703 5.860462 3.879364 4.276075 13 H 5.070208 4.935397 6.108343 4.275789 4.888964 14 C 6.022817 6.230300 6.947287 4.885978 5.069871 15 H 6.945314 7.051252 7.911409 5.857375 6.107355 16 H 6.232525 6.614850 7.055990 4.991026 4.936310 6 7 8 9 10 6 C 0.000000 7 H 1.100095 0.000000 8 H 1.098058 1.761757 0.000000 9 C 1.546533 2.160054 2.177158 0.000000 10 H 2.176979 2.514136 3.082061 1.098127 0.000000 11 H 2.160326 3.059619 2.516102 1.099992 1.762084 12 C 2.540689 2.759955 2.771784 1.504323 2.141221 13 H 2.875407 3.178303 2.667200 2.209276 3.095866 14 C 3.598824 3.519361 3.980725 2.521779 2.647697 15 H 4.485836 4.337514 4.698307 3.512209 3.731833 16 H 3.906708 3.736903 4.532099 2.790923 2.461123 11 12 13 14 15 11 H 0.000000 12 C 2.141832 0.000000 13 H 2.556823 1.091851 0.000000 14 C 3.226493 1.333138 2.092468 0.000000 15 H 4.139041 2.118818 2.435973 1.086882 0.000000 16 H 3.545292 2.118093 3.075994 1.088502 1.849157 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001708 -0.205296 0.148006 2 1 0 3.038275 -1.291645 0.205098 3 1 0 3.927291 0.322320 0.362837 4 6 0 1.880167 0.441744 -0.177356 5 1 0 1.891737 1.532733 -0.218952 6 6 0 0.559556 -0.209219 -0.488542 7 1 0 0.244604 0.058476 -1.508029 8 1 0 0.672193 -1.301371 -0.472764 9 6 0 -0.561216 0.212391 0.490170 10 1 0 -0.675114 1.304453 0.472511 11 1 0 -0.246088 -0.053745 1.509900 12 6 0 -1.880377 -0.441136 0.180814 13 1 0 -1.891220 -1.531955 0.227021 14 6 0 -2.999847 0.201752 -0.151964 15 1 0 -3.923138 -0.328471 -0.370389 16 1 0 -3.038490 1.287797 -0.214004 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2988606 1.3335589 1.3130608 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4406653041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\631anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001182 0.000006 -0.000008 Ang= 0.14 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.011032 -0.000104 0.000059 Ang= -1.26 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611703249 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530806 0.000762365 0.001538188 2 1 -0.000085765 -0.000032688 0.000039961 3 1 0.000172176 0.000085551 0.000099944 4 6 0.000289563 -0.000855257 -0.001209912 5 1 -0.000044448 -0.000002601 -0.000075489 6 6 -0.000556466 -0.000353305 -0.000584431 7 1 0.000203692 0.000074370 -0.000064124 8 1 0.000131617 0.000029340 -0.000010312 9 6 0.000813217 0.000384175 0.000373622 10 1 -0.000098471 -0.000080572 0.000029171 11 1 -0.000160806 -0.000007620 -0.000068414 12 6 -0.000152550 -0.000254388 -0.000348886 13 1 0.000069174 -0.000019168 -0.000049389 14 6 -0.000061744 0.000272782 0.000417071 15 1 -0.000019747 -0.000036481 -0.000038492 16 1 0.000031365 0.000033496 -0.000048508 ------------------------------------------------------------------- Cartesian Forces: Max 0.001538188 RMS 0.000405472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001915898 RMS 0.000262125 Search for a local minimum. Step number 20 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 10 12 14 15 17 16 19 18 20 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00201 0.00237 0.00237 0.01732 0.01810 Eigenvalues --- 0.02434 0.02930 0.03700 0.03826 0.03937 Eigenvalues --- 0.04071 0.05184 0.05307 0.09208 0.09281 Eigenvalues --- 0.12755 0.12819 0.14900 0.15590 0.15845 Eigenvalues --- 0.16005 0.16045 0.16096 0.20906 0.21445 Eigenvalues --- 0.21997 0.22196 0.27216 0.27931 0.28494 Eigenvalues --- 0.33234 0.36917 0.37059 0.37191 0.37218 Eigenvalues --- 0.37226 0.37230 0.37230 0.37234 0.37275 Eigenvalues --- 0.39527 0.68410 RFO step: Lambda=-2.37871565D-05 EMin= 2.00997325D-03 Quartic linear search produced a step of -0.00513. Iteration 1 RMS(Cart)= 0.00476263 RMS(Int)= 0.00001531 Iteration 2 RMS(Cart)= 0.00001736 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05690 0.00002 0.00000 0.00026 0.00026 2.05716 R2 2.05384 -0.00002 0.00000 0.00015 0.00015 2.05400 R3 2.52289 -0.00192 0.00000 -0.00637 -0.00637 2.51652 R4 2.06328 0.00000 0.00000 0.00017 0.00017 2.06345 R5 2.84377 -0.00039 0.00000 -0.00107 -0.00107 2.84270 R6 2.07888 -0.00020 0.00000 -0.00059 -0.00059 2.07829 R7 2.07503 -0.00002 0.00000 -0.00003 -0.00003 2.07500 R8 2.92252 0.00053 0.00000 0.00223 0.00223 2.92475 R9 2.07516 -0.00007 0.00000 -0.00016 -0.00016 2.07500 R10 2.07868 -0.00013 0.00000 -0.00029 -0.00029 2.07840 R11 2.84276 -0.00003 0.00000 0.00029 0.00029 2.84305 R12 2.06330 0.00003 0.00000 0.00034 0.00034 2.06364 R13 2.51927 0.00042 0.00000 0.00254 0.00254 2.52181 R14 2.05391 -0.00001 0.00000 0.00015 0.00015 2.05406 R15 2.05697 0.00003 0.00000 0.00026 0.00026 2.05723 A1 2.03257 0.00010 0.00000 0.00052 0.00051 2.03308 A2 2.12318 -0.00002 0.00000 -0.00025 -0.00025 2.12293 A3 2.12741 -0.00008 0.00000 -0.00025 -0.00025 2.12716 A4 2.07677 0.00000 0.00000 -0.00028 -0.00028 2.07649 A5 2.18703 -0.00014 0.00000 -0.00063 -0.00063 2.18639 A6 2.01934 0.00014 0.00000 0.00087 0.00087 2.02021 A7 1.91518 0.00002 0.00000 0.00049 0.00049 1.91567 A8 1.91480 0.00006 0.00000 0.00022 0.00022 1.91502 A9 1.96837 -0.00016 0.00000 -0.00173 -0.00172 1.96664 A10 1.85950 0.00006 0.00000 0.00197 0.00197 1.86147 A11 1.88878 0.00003 0.00000 -0.00026 -0.00025 1.88853 A12 1.91388 0.00000 0.00000 -0.00050 -0.00050 1.91339 A13 1.91357 0.00006 0.00000 -0.00038 -0.00038 1.91319 A14 1.88925 -0.00004 0.00000 -0.00062 -0.00062 1.88862 A15 1.96809 -0.00020 0.00000 -0.00177 -0.00177 1.96632 A16 1.86004 0.00003 0.00000 0.00142 0.00142 1.86146 A17 1.91534 0.00001 0.00000 -0.00036 -0.00036 1.91498 A18 1.91426 0.00016 0.00000 0.00191 0.00190 1.91617 A19 2.01975 -0.00001 0.00000 -0.00012 -0.00012 2.01964 A20 2.18732 -0.00010 0.00000 -0.00081 -0.00081 2.18651 A21 2.07602 0.00011 0.00000 0.00097 0.00097 2.07699 A22 2.12733 -0.00002 0.00000 -0.00062 -0.00062 2.12671 A23 2.12373 -0.00005 0.00000 0.00045 0.00045 2.12418 A24 2.03211 0.00007 0.00000 0.00019 0.00018 2.03229 D1 3.13861 0.00004 -0.00003 0.00488 0.00485 -3.13972 D2 0.00808 0.00010 0.00000 0.00936 0.00936 0.01744 D3 -0.01068 0.00015 0.00000 0.00820 0.00821 -0.00248 D4 -3.14121 0.00021 0.00003 0.01268 0.01271 -3.12850 D5 -2.10206 -0.00008 -0.00002 -0.00190 -0.00192 -2.10398 D6 -0.06473 0.00004 -0.00002 0.00090 0.00088 -0.06385 D7 2.07412 -0.00003 -0.00002 -0.00077 -0.00079 2.07333 D8 1.05027 -0.00002 0.00001 0.00245 0.00246 1.05273 D9 3.08759 0.00009 0.00001 0.00525 0.00526 3.09286 D10 -1.05674 0.00003 0.00001 0.00358 0.00359 -1.05314 D11 1.00439 0.00002 0.00000 -0.00128 -0.00128 1.00311 D12 -1.01814 -0.00001 0.00000 -0.00242 -0.00242 -1.02056 D13 -3.13914 -0.00006 0.00000 -0.00324 -0.00324 3.14080 D14 -1.11763 0.00008 0.00000 -0.00061 -0.00061 -1.11824 D15 -3.14016 0.00004 0.00000 -0.00175 -0.00175 3.14128 D16 1.02203 0.00000 0.00000 -0.00257 -0.00257 1.01945 D17 -3.13943 0.00000 0.00000 -0.00255 -0.00255 3.14121 D18 1.12123 -0.00004 0.00000 -0.00368 -0.00368 1.11755 D19 -0.99977 -0.00008 0.00000 -0.00451 -0.00451 -1.00428 D20 1.05973 0.00000 0.00002 -0.00322 -0.00321 1.05652 D21 -2.06721 -0.00003 0.00000 -0.00693 -0.00693 -2.07414 D22 -3.08480 -0.00006 0.00002 -0.00520 -0.00518 -3.08998 D23 0.07145 -0.00008 0.00000 -0.00890 -0.00890 0.06254 D24 -1.04703 0.00007 0.00002 -0.00258 -0.00257 -1.04960 D25 2.10921 0.00005 0.00000 -0.00629 -0.00629 2.10292 D26 3.13513 -0.00002 0.00007 -0.00010 -0.00002 3.13511 D27 -0.01236 -0.00001 -0.00001 0.00382 0.00381 -0.00855 D28 0.00863 -0.00004 0.00005 -0.00390 -0.00385 0.00478 D29 -3.13887 -0.00003 -0.00003 0.00001 -0.00001 -3.13888 Item Value Threshold Converged? Maximum Force 0.001916 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.018877 0.001800 NO RMS Displacement 0.004762 0.001200 NO Predicted change in Energy=-1.190272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.561858 -5.114706 -0.519676 2 1 0 3.673834 -6.196315 -0.571012 3 1 0 3.723002 -4.566246 -1.444141 4 6 0 3.239551 -4.498994 0.616286 5 1 0 3.136819 -3.411907 0.617999 6 6 0 3.015346 -5.178700 1.939400 7 1 0 1.994634 -4.974255 2.294188 8 1 0 3.093181 -6.266878 1.814868 9 6 0 4.009189 -4.707597 3.028323 10 1 0 3.931479 -3.619361 3.152430 11 1 0 5.029980 -4.912305 2.673742 12 6 0 3.783886 -5.386841 4.351698 13 1 0 3.889293 -6.473773 4.350459 14 6 0 3.461608 -4.769328 5.489970 15 1 0 3.305647 -5.317368 6.415612 16 1 0 3.342776 -3.688384 5.540695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088601 0.000000 3 H 1.086928 1.849836 0.000000 4 C 1.331687 2.116406 2.117453 0.000000 5 H 2.091528 3.074909 2.434858 1.091932 0.000000 6 C 2.519886 2.787708 3.510588 1.504294 2.209619 7 H 3.223934 3.538717 4.138700 2.142674 2.560299 8 H 2.645232 2.456534 3.729606 2.140896 3.096007 9 C 3.599185 3.909470 4.483840 2.540429 2.872195 10 H 3.982090 4.535537 4.697715 2.772102 2.664181 11 H 3.520549 3.743827 4.334156 2.758548 3.171960 12 C 4.884018 4.990034 5.853959 3.877870 4.273121 13 H 5.066803 4.933993 6.102762 4.273871 4.885949 14 C 6.020397 6.230316 6.942007 4.886224 5.067956 15 H 6.942977 7.051314 7.906585 5.857157 6.105047 16 H 6.229806 6.614551 7.050046 4.991748 4.934753 6 7 8 9 10 6 C 0.000000 7 H 1.099785 0.000000 8 H 1.098042 1.762789 0.000000 9 C 1.547712 2.160669 2.177819 0.000000 10 H 2.177678 2.514694 3.082395 1.098044 0.000000 11 H 2.160780 3.059611 2.514701 1.099840 1.762825 12 C 2.540307 2.757716 2.772552 1.504478 2.141031 13 H 2.873013 3.172780 2.665675 2.209479 3.095920 14 C 3.601844 3.522361 3.985570 2.522570 2.647130 15 H 4.487759 4.338504 4.702505 3.512907 3.731387 16 H 3.911212 3.743095 4.537920 2.791937 2.460720 11 12 13 14 15 11 H 0.000000 12 C 2.143238 0.000000 13 H 2.559439 1.092032 0.000000 14 C 3.226666 1.334484 2.094405 0.000000 15 H 4.139926 2.119736 2.437780 1.086961 0.000000 16 H 3.544582 2.119681 3.077944 1.088639 1.849445 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998868 -0.201447 0.150200 2 1 0 3.038268 -1.287729 0.209288 3 1 0 3.920720 0.329868 0.372245 4 6 0 1.879968 0.439889 -0.181678 5 1 0 1.889856 1.530730 -0.229464 6 6 0 0.561115 -0.215738 -0.487751 7 1 0 0.245518 0.042810 -1.509063 8 1 0 0.674866 -1.307530 -0.460412 9 6 0 -0.560137 0.214782 0.488394 10 1 0 -0.673467 1.306623 0.461198 11 1 0 -0.244752 -0.044031 1.509764 12 6 0 -1.879207 -0.440325 0.181239 13 1 0 -1.889666 -1.531142 0.231684 14 6 0 -3.000404 0.202828 -0.150603 15 1 0 -3.923619 -0.328316 -0.367497 16 1 0 -3.038946 1.288785 -0.216546 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2990472 1.3345752 1.3139670 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4923115489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\631anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003234 0.000014 -0.000047 Ang= 0.37 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611703293 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000537450 -0.000990935 -0.001814037 2 1 0.000171557 0.000049577 -0.000042240 3 1 -0.000198375 -0.000094520 -0.000050010 4 6 -0.000326113 0.000978702 0.001740027 5 1 0.000069069 -0.000010177 0.000127638 6 6 -0.000387061 0.000016961 -0.000118493 7 1 0.000043665 -0.000029517 0.000071065 8 1 0.000001780 0.000048715 0.000011929 9 6 0.000002203 0.000034482 0.000163843 10 1 0.000005351 -0.000052923 -0.000015688 11 1 -0.000072147 -0.000002679 0.000031347 12 6 0.000004119 0.000582590 0.000856909 13 1 -0.000040688 0.000127569 0.000053057 14 6 0.000020823 -0.000582555 -0.000845194 15 1 0.000044405 0.000012756 -0.000068209 16 1 0.000123965 -0.000088044 -0.000101943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001814037 RMS 0.000482178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002228542 RMS 0.000315635 Search for a local minimum. Step number 21 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 10 12 14 15 17 16 19 18 20 21 DE= -4.41D-08 DEPred=-1.19D-05 R= 3.71D-03 Trust test= 3.71D-03 RLast= 2.78D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 1 1 0 1 ITU= 0 DSYEVD-2 returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 6354191 trying DSYEV. Eigenvalues --- 0.00201 0.00237 0.00237 0.01793 0.01837 Eigenvalues --- 0.02662 0.03103 0.03623 0.03792 0.04001 Eigenvalues --- 0.04070 0.05129 0.05313 0.09097 0.09278 Eigenvalues --- 0.12726 0.12823 0.15077 0.15534 0.15808 Eigenvalues --- 0.16010 0.16074 0.16095 0.20967 0.21326 Eigenvalues --- 0.22014 0.22242 0.27061 0.27683 0.28485 Eigenvalues --- 0.34167 0.36986 0.37057 0.37191 0.37223 Eigenvalues --- 0.37226 0.37230 0.37231 0.37234 0.37269 Eigenvalues --- 0.62151 0.68643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-9.15075094D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.48818 0.51182 Iteration 1 RMS(Cart)= 0.00281641 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05716 -0.00003 -0.00013 -0.00002 -0.00015 2.05700 R2 2.05400 -0.00003 -0.00008 -0.00006 -0.00014 2.05386 R3 2.51652 0.00223 0.00326 0.00026 0.00351 2.52004 R4 2.06345 -0.00001 -0.00009 -0.00003 -0.00012 2.06333 R5 2.84270 0.00005 0.00055 -0.00067 -0.00012 2.84258 R6 2.07829 -0.00002 0.00030 -0.00037 -0.00007 2.07822 R7 2.07500 -0.00005 0.00002 -0.00013 -0.00011 2.07489 R8 2.92475 0.00011 -0.00114 0.00138 0.00024 2.92500 R9 2.07500 -0.00006 0.00008 -0.00020 -0.00012 2.07488 R10 2.07840 -0.00008 0.00015 -0.00034 -0.00019 2.07820 R11 2.84305 -0.00013 -0.00015 -0.00022 -0.00037 2.84268 R12 2.06364 -0.00013 -0.00017 -0.00014 -0.00032 2.06332 R13 2.52181 -0.00122 -0.00130 -0.00052 -0.00182 2.51999 R14 2.05406 -0.00007 -0.00008 -0.00009 -0.00017 2.05389 R15 2.05723 -0.00011 -0.00013 -0.00010 -0.00024 2.05699 A1 2.03308 -0.00010 -0.00026 0.00004 -0.00023 2.03286 A2 2.12293 0.00007 0.00013 0.00011 0.00024 2.12317 A3 2.12716 0.00003 0.00013 -0.00014 -0.00001 2.12715 A4 2.07649 0.00006 0.00014 0.00019 0.00034 2.07682 A5 2.18639 0.00010 0.00032 -0.00019 0.00014 2.18653 A6 2.02021 -0.00016 -0.00044 -0.00001 -0.00045 2.01976 A7 1.91567 0.00009 -0.00025 0.00048 0.00023 1.91590 A8 1.91502 0.00001 -0.00011 0.00007 -0.00005 1.91497 A9 1.96664 -0.00007 0.00088 -0.00088 0.00000 1.96664 A10 1.86147 -0.00001 -0.00101 0.00094 -0.00007 1.86140 A11 1.88853 -0.00002 0.00013 -0.00020 -0.00007 1.88846 A12 1.91339 0.00001 0.00025 -0.00031 -0.00005 1.91333 A13 1.91319 -0.00002 0.00019 -0.00013 0.00007 1.91326 A14 1.88862 -0.00001 0.00032 -0.00043 -0.00011 1.88852 A15 1.96632 0.00006 0.00091 -0.00069 0.00021 1.96653 A16 1.86146 0.00001 -0.00072 0.00068 -0.00004 1.86141 A17 1.91498 0.00000 0.00019 -0.00011 0.00008 1.91506 A18 1.91617 -0.00004 -0.00097 0.00075 -0.00022 1.91594 A19 2.01964 0.00006 0.00006 0.00002 0.00008 2.01971 A20 2.18651 0.00001 0.00041 -0.00023 0.00019 2.18670 A21 2.07699 -0.00006 -0.00050 0.00020 -0.00029 2.07670 A22 2.12671 0.00004 0.00032 0.00007 0.00039 2.12710 A23 2.12418 -0.00014 -0.00023 -0.00057 -0.00080 2.12339 A24 2.03229 0.00010 -0.00009 0.00050 0.00040 2.03270 D1 -3.13972 -0.00012 -0.00248 -0.00019 -0.00268 3.14079 D2 0.01744 -0.00016 -0.00479 0.00055 -0.00424 0.01320 D3 -0.00248 -0.00016 -0.00420 0.00036 -0.00384 -0.00632 D4 -3.12850 -0.00020 -0.00651 0.00110 -0.00540 -3.13391 D5 -2.10398 -0.00002 0.00098 -0.00504 -0.00406 -2.10804 D6 -0.06385 0.00003 -0.00045 -0.00359 -0.00404 -0.06789 D7 2.07333 0.00000 0.00040 -0.00454 -0.00414 2.06920 D8 1.05273 -0.00006 -0.00126 -0.00432 -0.00558 1.04715 D9 3.09286 -0.00001 -0.00269 -0.00287 -0.00556 3.08730 D10 -1.05314 -0.00004 -0.00184 -0.00382 -0.00566 -1.05880 D11 1.00311 0.00002 0.00066 -0.00034 0.00032 1.00343 D12 -1.02056 0.00002 0.00124 -0.00084 0.00040 -1.02016 D13 3.14080 0.00004 0.00166 -0.00105 0.00061 3.14141 D14 -1.11824 -0.00003 0.00031 -0.00024 0.00007 -1.11816 D15 3.14128 -0.00003 0.00089 -0.00074 0.00015 3.14143 D16 1.01945 -0.00001 0.00132 -0.00095 0.00037 1.01982 D17 3.14121 -0.00001 0.00130 -0.00108 0.00022 3.14144 D18 1.11755 0.00000 0.00188 -0.00158 0.00030 1.11785 D19 -1.00428 0.00001 0.00231 -0.00179 0.00052 -1.00376 D20 1.05652 -0.00002 0.00164 -0.00047 0.00117 1.05769 D21 -2.07414 0.00002 0.00355 0.00058 0.00412 -2.07002 D22 -3.08998 -0.00001 0.00265 -0.00119 0.00146 -3.08852 D23 0.06254 0.00003 0.00456 -0.00015 0.00441 0.06696 D24 -1.04960 -0.00002 0.00131 0.00001 0.00132 -1.04828 D25 2.10292 0.00003 0.00322 0.00105 0.00427 2.10720 D26 3.13511 0.00000 0.00001 -0.00115 -0.00114 3.13397 D27 -0.00855 -0.00010 -0.00195 -0.00181 -0.00376 -0.01231 D28 0.00478 0.00004 0.00197 -0.00007 0.00190 0.00668 D29 -3.13888 -0.00006 0.00001 -0.00073 -0.00072 -3.13960 Item Value Threshold Converged? Maximum Force 0.002229 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.014269 0.001800 NO RMS Displacement 0.002817 0.001200 NO Predicted change in Energy=-7.346667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.563673 -5.115154 -0.519847 2 1 0 3.681385 -6.196142 -0.569699 3 1 0 3.720026 -4.567552 -1.445555 4 6 0 3.238664 -4.498372 0.616944 5 1 0 3.132572 -3.411670 0.617842 6 6 0 3.014167 -5.177365 1.940303 7 1 0 1.994193 -4.971047 2.296019 8 1 0 3.089854 -6.265648 1.815884 9 6 0 4.009880 -4.707997 3.028448 10 1 0 3.934246 -3.619696 3.152695 11 1 0 5.029861 -4.914440 2.672859 12 6 0 3.785088 -5.386920 4.351852 13 1 0 3.889957 -6.473736 4.350737 14 6 0 3.460890 -4.770149 5.488852 15 1 0 3.304375 -5.317896 6.414470 16 1 0 3.343252 -3.689175 5.539036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088520 0.000000 3 H 1.086853 1.849574 0.000000 4 C 1.333546 2.118147 2.119056 0.000000 5 H 2.093333 3.076481 2.436960 1.091869 0.000000 6 C 2.521540 2.789837 3.512000 1.504230 2.209208 7 H 3.226939 3.543983 4.140131 2.142760 2.558094 8 H 2.646466 2.458810 3.730635 2.140763 3.095532 9 C 3.599344 3.907575 4.485581 2.540485 2.874222 10 H 3.982623 4.534118 4.699811 2.772352 2.666727 11 H 3.519000 3.738359 4.335589 2.758311 3.175077 12 C 4.884295 4.988713 5.855385 3.877839 4.274368 13 H 5.067030 4.932672 6.104049 4.274044 4.887165 14 C 6.019473 6.228010 6.942204 4.884540 5.067543 15 H 6.942124 7.049260 7.906692 5.855531 6.104433 16 H 6.228327 6.611796 7.049682 4.989260 4.933512 6 7 8 9 10 6 C 0.000000 7 H 1.099749 0.000000 8 H 1.097983 1.762666 0.000000 9 C 1.547841 2.160703 2.177851 0.000000 10 H 2.177791 2.514726 3.082388 1.097978 0.000000 11 H 2.160738 3.059492 2.514715 1.099738 1.762662 12 C 2.540434 2.758025 2.772480 1.504283 2.140866 13 H 2.873635 3.173934 2.666260 2.209223 3.095611 14 C 3.599665 3.519338 3.983073 2.521674 2.646740 15 H 4.485771 4.335726 4.700132 3.512102 3.730924 16 H 3.908182 3.739025 4.534785 2.790240 2.459415 11 12 13 14 15 11 H 0.000000 12 C 2.142829 0.000000 13 H 2.558527 1.091864 0.000000 14 C 3.226810 1.333521 2.093230 0.000000 15 H 4.140016 2.119018 2.436773 1.086873 0.000000 16 H 3.544135 2.118245 3.076479 1.088514 1.849494 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999019 -0.203222 0.150535 2 1 0 3.036574 -1.289480 0.209786 3 1 0 3.922386 0.326214 0.370401 4 6 0 1.879456 0.441188 -0.180614 5 1 0 1.890436 1.532050 -0.226184 6 6 0 0.560244 -0.211944 -0.490141 7 1 0 0.243633 0.053691 -1.509280 8 1 0 0.673799 -1.303863 -0.470531 9 6 0 -0.560141 0.211920 0.490108 10 1 0 -0.673527 1.303852 0.470559 11 1 0 -0.243659 -0.053839 1.509242 12 6 0 -1.879388 -0.441126 0.180288 13 1 0 -1.890108 -1.532036 0.224641 14 6 0 -2.999189 0.203231 -0.150058 15 1 0 -3.922461 -0.326342 -0.370090 16 1 0 -3.037079 1.289473 -0.209249 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2769412 1.3348262 1.3143993 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4879178934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\631anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002546 -0.000028 0.000040 Ang= -0.29 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611710242 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032774 0.000025719 0.000023190 2 1 0.000026825 0.000004162 0.000009072 3 1 -0.000018410 -0.000001721 -0.000001214 4 6 0.000020880 -0.000018294 -0.000043000 5 1 0.000021839 0.000001036 -0.000003457 6 6 -0.000136333 -0.000051331 -0.000089815 7 1 0.000028703 -0.000006054 0.000018927 8 1 0.000022964 0.000009480 0.000028333 9 6 0.000100107 0.000041166 0.000106903 10 1 -0.000016031 -0.000007735 -0.000016238 11 1 -0.000024531 0.000002150 -0.000019130 12 6 -0.000018653 0.000015652 -0.000000110 13 1 0.000016276 -0.000001899 0.000004532 14 6 -0.000025891 -0.000020174 0.000011126 15 1 0.000017993 0.000001859 -0.000011171 16 1 0.000017036 0.000005984 -0.000017948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136333 RMS 0.000037180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082259 RMS 0.000017193 Search for a local minimum. Step number 22 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 10 12 14 15 17 16 19 18 20 21 22 DE= -6.95D-06 DEPred=-7.35D-06 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 8.4090D-02 5.2962D-02 Trust test= 9.46D-01 RLast= 1.77D-02 DXMaxT set to 5.30D-02 ITU= 1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 1 1 0 ITU= 1 0 Eigenvalues --- 0.00205 0.00237 0.00238 0.01793 0.01867 Eigenvalues --- 0.02730 0.03101 0.03681 0.03852 0.04005 Eigenvalues --- 0.04085 0.05041 0.05312 0.08870 0.09271 Eigenvalues --- 0.12719 0.12823 0.15073 0.15417 0.15776 Eigenvalues --- 0.16008 0.16069 0.16085 0.20984 0.21222 Eigenvalues --- 0.21964 0.22205 0.26371 0.27795 0.28533 Eigenvalues --- 0.34059 0.36963 0.37059 0.37193 0.37222 Eigenvalues --- 0.37226 0.37231 0.37232 0.37234 0.37261 Eigenvalues --- 0.63765 0.68271 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 RFO step: Lambda=-5.14066160D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08281 -0.04183 -0.04098 Iteration 1 RMS(Cart)= 0.00027902 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R2 2.05386 0.00000 -0.00001 0.00001 0.00001 2.05386 R3 2.52004 -0.00005 0.00003 -0.00011 -0.00008 2.51996 R4 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R5 2.84258 0.00003 -0.00005 0.00016 0.00011 2.84269 R6 2.07822 -0.00002 -0.00003 -0.00005 -0.00008 2.07815 R7 2.07489 -0.00001 -0.00001 -0.00003 -0.00004 2.07485 R8 2.92500 0.00008 0.00011 0.00025 0.00036 2.92536 R9 2.07488 -0.00001 -0.00002 -0.00001 -0.00003 2.07485 R10 2.07820 -0.00002 -0.00003 -0.00003 -0.00006 2.07815 R11 2.84268 -0.00001 -0.00002 0.00001 -0.00001 2.84268 R12 2.06332 0.00001 -0.00001 0.00003 0.00002 2.06335 R13 2.51999 -0.00002 -0.00005 0.00002 -0.00003 2.51996 R14 2.05389 -0.00001 -0.00001 -0.00002 -0.00003 2.05386 R15 2.05699 0.00000 -0.00001 0.00002 0.00001 2.05700 A1 2.03286 0.00000 0.00000 0.00001 0.00001 2.03286 A2 2.12317 0.00000 0.00001 0.00000 0.00000 2.12317 A3 2.12715 0.00000 -0.00001 0.00000 -0.00001 2.12714 A4 2.07682 -0.00002 0.00002 -0.00013 -0.00011 2.07671 A5 2.18653 0.00002 -0.00001 0.00009 0.00008 2.18661 A6 2.01976 0.00000 0.00000 0.00003 0.00003 2.01979 A7 1.91590 0.00002 0.00004 0.00020 0.00024 1.91614 A8 1.91497 0.00002 0.00001 0.00020 0.00021 1.91518 A9 1.96664 -0.00002 -0.00007 -0.00008 -0.00015 1.96649 A10 1.86140 0.00000 0.00007 0.00008 0.00016 1.86156 A11 1.88846 -0.00001 -0.00002 -0.00016 -0.00017 1.88829 A12 1.91333 -0.00002 -0.00002 -0.00025 -0.00027 1.91306 A13 1.91326 -0.00001 -0.00001 -0.00015 -0.00016 1.91309 A14 1.88852 -0.00002 -0.00003 -0.00018 -0.00021 1.88830 A15 1.96653 0.00000 -0.00005 -0.00001 -0.00006 1.96647 A16 1.86141 0.00001 0.00005 0.00008 0.00014 1.86155 A17 1.91506 0.00001 -0.00001 0.00014 0.00013 1.91519 A18 1.91594 0.00002 0.00006 0.00012 0.00018 1.91613 A19 2.01971 0.00001 0.00000 0.00004 0.00004 2.01975 A20 2.18670 -0.00001 -0.00002 -0.00004 -0.00006 2.18664 A21 2.07670 0.00000 0.00002 0.00000 0.00002 2.07671 A22 2.12710 0.00000 0.00001 0.00001 0.00002 2.12711 A23 2.12339 -0.00002 -0.00005 -0.00013 -0.00018 2.12321 A24 2.03270 0.00002 0.00004 0.00012 0.00016 2.03286 D1 3.14079 -0.00003 -0.00002 -0.00069 -0.00071 3.14008 D2 0.01320 -0.00002 0.00003 -0.00056 -0.00053 0.01267 D3 -0.00632 -0.00001 0.00002 -0.00061 -0.00059 -0.00691 D4 -3.13391 -0.00001 0.00007 -0.00049 -0.00041 -3.13432 D5 -2.10804 -0.00002 -0.00041 0.00069 0.00028 -2.10776 D6 -0.06789 0.00002 -0.00030 0.00103 0.00073 -0.06716 D7 2.06920 0.00000 -0.00037 0.00081 0.00043 2.06963 D8 1.04715 -0.00001 -0.00036 0.00082 0.00046 1.04760 D9 3.08730 0.00002 -0.00024 0.00116 0.00091 3.08821 D10 -1.05880 0.00000 -0.00032 0.00093 0.00061 -1.05819 D11 1.00343 0.00000 -0.00003 0.00017 0.00014 1.00357 D12 -1.02016 0.00001 -0.00007 0.00025 0.00019 -1.01997 D13 3.14141 0.00000 -0.00008 0.00023 0.00015 3.14156 D14 -1.11816 -0.00001 -0.00002 0.00008 0.00006 -1.11810 D15 3.14143 0.00000 -0.00006 0.00016 0.00010 3.14154 D16 1.01982 -0.00001 -0.00008 0.00014 0.00006 1.01988 D17 3.14144 0.00000 -0.00009 0.00020 0.00011 3.14155 D18 1.11785 0.00001 -0.00013 0.00028 0.00016 1.11800 D19 -1.00376 0.00000 -0.00014 0.00026 0.00011 -1.00365 D20 1.05769 0.00000 -0.00003 0.00031 0.00027 1.05796 D21 -2.07002 0.00000 0.00006 0.00015 0.00021 -2.06981 D22 -3.08852 -0.00001 -0.00009 0.00020 0.00011 -3.08841 D23 0.06696 -0.00001 0.00000 0.00005 0.00005 0.06700 D24 -1.04828 0.00002 0.00000 0.00045 0.00046 -1.04783 D25 2.10720 0.00001 0.00010 0.00030 0.00039 2.10759 D26 3.13397 0.00001 -0.00010 0.00031 0.00022 3.13419 D27 -0.01231 -0.00001 -0.00016 -0.00012 -0.00027 -0.01258 D28 0.00668 0.00001 0.00000 0.00015 0.00015 0.00683 D29 -3.13960 -0.00001 -0.00006 -0.00028 -0.00034 -3.13994 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001580 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-8.223095D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0997 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5478 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5043 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.474 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6486 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8767 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9932 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2788 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7235 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.773 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.72 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6804 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6505 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.2008 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.626 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6217 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.2041 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6739 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6511 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7247 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7754 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7209 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2884 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.986 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8736 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.661 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4649 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9539 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.7562 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.362 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.5597 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -120.782 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -3.8899 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.5562 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 59.997 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 176.8891 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6648 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.4923 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.4509 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 179.9897 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.066 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 179.9908 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.4314 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 179.9911 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.048 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.5115 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6012 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.6032 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.9593 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.8363 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -60.0621 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.7334 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.5634 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.7053 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.3827 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.8859 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.563673 -5.115154 -0.519847 2 1 0 3.681385 -6.196142 -0.569699 3 1 0 3.720026 -4.567552 -1.445555 4 6 0 3.238664 -4.498372 0.616944 5 1 0 3.132572 -3.411670 0.617842 6 6 0 3.014167 -5.177365 1.940303 7 1 0 1.994193 -4.971047 2.296019 8 1 0 3.089854 -6.265648 1.815884 9 6 0 4.009880 -4.707997 3.028448 10 1 0 3.934246 -3.619696 3.152695 11 1 0 5.029861 -4.914440 2.672859 12 6 0 3.785088 -5.386920 4.351852 13 1 0 3.889957 -6.473736 4.350737 14 6 0 3.460890 -4.770149 5.488852 15 1 0 3.304375 -5.317896 6.414470 16 1 0 3.343252 -3.689175 5.539036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088520 0.000000 3 H 1.086853 1.849574 0.000000 4 C 1.333546 2.118147 2.119056 0.000000 5 H 2.093333 3.076481 2.436960 1.091869 0.000000 6 C 2.521540 2.789837 3.512000 1.504230 2.209208 7 H 3.226939 3.543983 4.140131 2.142760 2.558094 8 H 2.646466 2.458810 3.730635 2.140763 3.095532 9 C 3.599344 3.907575 4.485581 2.540485 2.874222 10 H 3.982623 4.534118 4.699811 2.772352 2.666727 11 H 3.519000 3.738359 4.335589 2.758311 3.175077 12 C 4.884295 4.988713 5.855385 3.877839 4.274368 13 H 5.067030 4.932672 6.104049 4.274044 4.887165 14 C 6.019473 6.228010 6.942204 4.884540 5.067543 15 H 6.942124 7.049260 7.906692 5.855531 6.104433 16 H 6.228327 6.611796 7.049682 4.989260 4.933512 6 7 8 9 10 6 C 0.000000 7 H 1.099749 0.000000 8 H 1.097983 1.762666 0.000000 9 C 1.547841 2.160703 2.177851 0.000000 10 H 2.177791 2.514726 3.082388 1.097978 0.000000 11 H 2.160738 3.059492 2.514715 1.099738 1.762662 12 C 2.540434 2.758025 2.772480 1.504283 2.140866 13 H 2.873635 3.173934 2.666260 2.209223 3.095611 14 C 3.599665 3.519338 3.983073 2.521674 2.646740 15 H 4.485771 4.335726 4.700132 3.512102 3.730924 16 H 3.908182 3.739025 4.534785 2.790240 2.459415 11 12 13 14 15 11 H 0.000000 12 C 2.142829 0.000000 13 H 2.558527 1.091864 0.000000 14 C 3.226810 1.333521 2.093230 0.000000 15 H 4.140016 2.119018 2.436773 1.086873 0.000000 16 H 3.544135 2.118245 3.076479 1.088514 1.849494 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999019 -0.203222 0.150535 2 1 0 3.036574 -1.289480 0.209786 3 1 0 3.922386 0.326214 0.370401 4 6 0 1.879456 0.441188 -0.180614 5 1 0 1.890436 1.532050 -0.226184 6 6 0 0.560244 -0.211944 -0.490141 7 1 0 0.243633 0.053691 -1.509280 8 1 0 0.673799 -1.303863 -0.470531 9 6 0 -0.560141 0.211920 0.490108 10 1 0 -0.673527 1.303852 0.470559 11 1 0 -0.243659 -0.053839 1.509242 12 6 0 -1.879388 -0.441126 0.180288 13 1 0 -1.890108 -1.532036 0.224641 14 6 0 -2.999189 0.203231 -0.150058 15 1 0 -3.922461 -0.326342 -0.370090 16 1 0 -3.037079 1.289473 -0.209249 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2769412 1.3348262 1.3143993 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17618 Alpha occ. eigenvalues -- -10.17617 -0.80865 -0.76793 -0.70914 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45811 -0.43914 Alpha occ. eigenvalues -- -0.40101 -0.39953 -0.38023 -0.35062 -0.33827 Alpha occ. eigenvalues -- -0.32897 -0.25909 -0.24666 Alpha virt. eigenvalues -- 0.01994 0.02739 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15792 0.18785 0.18826 Alpha virt. eigenvalues -- 0.19137 0.20591 0.24375 0.29684 0.31241 Alpha virt. eigenvalues -- 0.37519 0.37744 0.48795 0.51646 0.53033 Alpha virt. eigenvalues -- 0.53185 0.54845 0.58052 0.60560 0.60757 Alpha virt. eigenvalues -- 0.65082 0.66975 0.67847 0.68780 0.70390 Alpha virt. eigenvalues -- 0.74650 0.76286 0.79367 0.83499 0.84896 Alpha virt. eigenvalues -- 0.86693 0.87550 0.90041 0.90129 0.93153 Alpha virt. eigenvalues -- 0.93338 0.95925 0.96570 0.99378 1.10443 Alpha virt. eigenvalues -- 1.17501 1.18918 1.30458 1.30954 1.33663 Alpha virt. eigenvalues -- 1.37833 1.47349 1.48765 1.60932 1.62165 Alpha virt. eigenvalues -- 1.67714 1.71133 1.75449 1.85544 1.90207 Alpha virt. eigenvalues -- 1.91171 1.94127 1.98933 1.99917 2.01715 Alpha virt. eigenvalues -- 2.08910 2.13632 2.20149 2.23351 2.25382 Alpha virt. eigenvalues -- 2.34882 2.35735 2.41820 2.46364 2.51941 Alpha virt. eigenvalues -- 2.59886 2.61732 2.78454 2.78803 2.85132 Alpha virt. eigenvalues -- 2.93621 4.10563 4.12832 4.18613 4.32155 Alpha virt. eigenvalues -- 4.39381 4.51479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007052 0.368711 0.365382 0.684982 -0.047481 -0.032341 2 H 0.368711 0.574898 -0.043776 -0.035265 0.006118 -0.012416 3 H 0.365382 -0.043776 0.568431 -0.024706 -0.008194 0.004903 4 C 0.684982 -0.035265 -0.024706 4.770468 0.367100 0.388354 5 H -0.047481 0.006118 -0.008194 0.367100 0.610123 -0.056899 6 C -0.032341 -0.012416 0.004903 0.388354 -0.056899 5.054487 7 H 0.000819 0.000155 -0.000207 -0.032397 -0.001955 0.363099 8 H -0.006779 0.007098 0.000054 -0.037966 0.005402 0.367807 9 C -0.001599 0.000191 -0.000103 -0.041045 -0.002104 0.351968 10 H 0.000083 0.000020 0.000005 -0.002065 0.004039 -0.038448 11 H 0.001652 0.000066 -0.000051 0.000500 -0.000168 -0.043997 12 C -0.000045 -0.000008 0.000002 0.003961 0.000030 -0.041035 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002106 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001593 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 16 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 7 8 9 10 11 12 1 C 0.000819 -0.006779 -0.001599 0.000083 0.001652 -0.000045 2 H 0.000155 0.007098 0.000191 0.000020 0.000066 -0.000008 3 H -0.000207 0.000054 -0.000103 0.000005 -0.000051 0.000002 4 C -0.032397 -0.037966 -0.041045 -0.002065 0.000500 0.003961 5 H -0.001955 0.005402 -0.002104 0.004039 -0.000168 0.000030 6 C 0.363099 0.367807 0.351968 -0.038448 -0.043997 -0.041035 7 H 0.596314 -0.035497 -0.044008 -0.004590 0.006301 0.000500 8 H -0.035497 0.597720 -0.038444 0.005351 -0.004592 -0.002068 9 C -0.044008 -0.038444 5.054489 0.367802 0.363107 0.388334 10 H -0.004590 0.005351 0.367802 0.597713 -0.035497 -0.037957 11 H 0.006301 -0.004592 0.363107 -0.035497 0.596270 -0.032396 12 C 0.000500 -0.002068 0.388334 -0.037957 -0.032396 4.770446 13 H -0.000168 0.004043 -0.056907 0.005401 -0.001949 0.367096 14 C 0.001649 0.000083 -0.032339 -0.006772 0.000813 0.684989 15 H -0.000051 0.000005 0.004902 0.000054 -0.000207 -0.024696 16 H 0.000066 0.000020 -0.012409 0.007091 0.000154 -0.035259 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 0.000002 -0.000008 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002106 -0.001593 -0.000103 0.000191 7 H -0.000168 0.001649 -0.000051 0.000066 8 H 0.004043 0.000083 0.000005 0.000020 9 C -0.056907 -0.032339 0.004902 -0.012409 10 H 0.005401 -0.006772 0.000054 0.007091 11 H -0.001949 0.000813 -0.000207 0.000154 12 C 0.367096 0.684989 -0.024696 -0.035259 13 H 0.610141 -0.047481 -0.008199 0.006119 14 C -0.047481 5.007055 0.365374 0.368714 15 H -0.008199 0.365374 0.568454 -0.043788 16 H 0.006119 0.368714 -0.043788 0.574898 Mulliken charges: 1 1 C -0.340437 2 H 0.134208 3 H 0.138260 4 C -0.041900 5 H 0.123982 6 C -0.301872 7 H 0.149970 8 H 0.137764 9 C -0.301836 10 H 0.137769 11 H 0.149994 12 C -0.041893 13 H 0.123975 14 C -0.340447 15 H 0.138252 16 H 0.134211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067969 4 C 0.082082 6 C -0.014138 9 C -0.014073 12 C 0.082082 14 C -0.067984 Electronic spatial extent (au): = 926.2445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0001 Z= -0.0006 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3813 YY= -35.8019 ZZ= -40.5344 XY= 0.1550 XZ= 1.1419 YZ= -0.4372 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1421 YY= 2.4373 ZZ= -2.2952 XY= 0.1550 XZ= 1.1419 YZ= -0.4372 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= 0.0003 ZZZ= -0.0009 XYY= 0.0001 XXY= 0.0028 XXZ= -0.0029 XZZ= 0.0011 YZZ= 0.0006 YYZ= -0.0024 XYZ= -0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.4702 YYYY= -100.4554 ZZZZ= -83.7506 XXXY= 8.2630 XXXZ= 27.3131 YYYX= -1.2009 YYYZ= -0.9494 ZZZX= -0.3418 ZZZY= -0.9006 XXYY= -187.1045 XXZZ= -215.8990 YYZZ= -33.4083 XXYZ= -0.1929 YYXZ= 0.4398 ZZXY= 0.0979 N-N= 2.114879178934D+02 E-N=-9.649423261646D+02 KE= 2.322230170812D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RB3LYP|6-31G(d)|C6H10|WD812|08-Nov -2014|0||# opt b3lyp/6-31g(d) geom=connectivity||631anti2||0,1|C,3.563 6730848,-5.1151543565,-0.5198470657|H,3.6813849818,-6.1961421081,-0.56 96986523|H,3.7200264038,-4.5675515458,-1.4455549383|C,3.2386639179,-4. 4983719911,0.6169443774|H,3.1325723667,-3.411670152,0.6178422775|C,3.0 141667247,-5.177365319,1.9403025766|H,1.9941932603,-4.9710472236,2.296 0194589|H,3.0898542829,-6.2656476284,1.8158844697|C,4.0098795993,-4.70 79967683,3.0284479087|H,3.9342460115,-3.6196962315,3.1526950327|H,5.02 98606428,-4.9144401873,2.6728587103|C,3.7850875568,-5.3869199466,4.351 8524991|H,3.8899574626,-6.4737358711,4.3507371327|C,3.4608902853,-4.77 01488945,5.4888517288|H,3.3043754479,-5.3178962758,6.4144699529|H,3.34 32515108,-3.6891749402,5.539035571||Version=EM64W-G09RevD.01|State=1-A |HF=-234.6117102|RMSD=4.970e-009|RMSF=3.718e-005|Dipole=-0.0002554,0.0 000119,-0.0000783|Quadrupole=-1.7193109,1.7674636,-0.0481528,-0.516930 8,-0.7860568,-0.1295977|PG=C01 [X(C6H10)]||@ OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 0 hours 4 minutes 29.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 08 12:34:10 2014.