Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2172. 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 12-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_anti_cis_ reopt.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95627 -0.2189 0.14649 H 2.97505 -1.29337 0.15355 H 3.87292 0.27469 0.40778 C 1.87017 0.45418 -0.16913 H 1.89019 1.53092 -0.16539 C 0.54388 -0.16979 -0.52741 H 0.64944 -1.24679 -0.60254 H 0.20992 0.19756 -1.49278 C -0.54389 0.16965 0.52755 H -0.64935 1.24665 0.60277 H -0.20999 -0.1978 1.49291 C -1.87023 -0.45416 0.16914 H -1.89036 -1.5309 0.16538 C -2.95622 0.21902 -0.14664 H -2.97487 1.29349 -0.15377 H -3.87288 -0.27447 -0.40803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3162 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5529 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3162 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3107 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8235 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8656 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6785 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8064 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.507 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9672 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9765 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3469 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7167 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4054 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3416 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4044 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3422 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3459 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7168 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9671 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9778 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5063 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8077 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6778 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8233 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8657 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3107 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9739 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.1091 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1851 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.1021 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -6.77 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -125.2317 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6651 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 174.2725 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 55.8108 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.2924 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.231 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.9427 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.9916 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 179.9929 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 62.8192 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -58.2465 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -62.8333 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 179.993 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 58.9273 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.2979 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.655 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -174.2688 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.7784 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -55.8062 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 125.2409 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.1084 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.1005 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9794 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1883 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 2.956272 -0.218896 0.146494 2 1 0 2.975054 -1.293365 0.153549 3 1 0 3.872918 0.274685 0.407777 4 6 0 1.870168 0.454182 -0.169126 5 1 0 1.890188 1.530923 -0.165388 6 6 0 0.543882 -0.169790 -0.527405 7 1 0 0.649443 -1.246786 -0.602542 8 1 0 0.209920 0.197555 -1.492784 9 6 0 -0.543889 0.169654 0.527554 10 1 0 -0.649348 1.246652 0.602769 11 1 0 -0.209992 -0.197798 1.492914 12 6 0 -1.870227 -0.454164 0.169145 13 1 0 -1.890356 -1.530904 0.165385 14 6 0 -2.956218 0.219019 -0.146642 15 1 0 -2.974873 1.293489 -0.153767 16 1 0 -3.872882 -0.274472 -0.408032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074656 0.000000 3 H 1.073374 1.824712 0.000000 4 C 1.316158 2.092562 2.091899 0.000000 5 H 2.072601 3.042246 2.416168 1.076934 0.000000 6 C 2.505230 2.763462 3.486346 1.508887 2.199096 7 H 2.634212 2.445877 3.704917 2.138062 3.073470 8 H 3.225387 3.546721 4.127425 2.138774 2.522529 9 C 3.542217 3.829265 4.419679 2.528634 2.873665 10 H 3.918739 4.448571 4.629647 2.751689 2.668355 11 H 3.440715 3.624733 4.250990 2.741263 3.185781 12 C 4.832282 4.917443 5.794124 3.863945 4.265349 13 H 5.021108 4.871220 6.044356 4.265443 4.876137 14 C 5.935927 6.128410 6.851830 4.832164 5.020866 15 H 6.128291 6.495221 6.945900 4.917224 4.870865 16 H 6.851857 6.946060 7.807979 5.794018 6.044113 6 7 8 9 10 6 C 0.000000 7 H 1.084762 0.000000 8 H 1.085555 1.752665 0.000000 9 C 1.552870 2.169667 2.156565 0.000000 10 H 2.169654 3.058899 2.496055 1.084760 0.000000 11 H 2.156571 2.495984 3.040892 1.085555 1.752663 12 C 2.528630 2.751814 2.741123 1.508899 2.138071 13 H 2.873692 2.668523 3.185633 2.199099 3.073470 14 C 3.542153 3.918828 3.440492 2.505256 2.634254 15 H 3.829155 4.448602 3.624492 2.763492 2.445937 16 H 4.419617 4.629757 4.250738 3.486368 3.704957 11 12 13 14 15 11 H 0.000000 12 C 2.138800 0.000000 13 H 2.522524 1.076934 0.000000 14 C 3.225466 1.316159 2.072595 0.000000 15 H 3.546838 2.092560 3.042241 1.074656 0.000000 16 H 4.127498 2.091902 2.416161 1.073374 1.824712 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 2.956272 -0.218896 0.146494 2 1 0 2.975054 -1.293365 0.153549 3 1 0 3.872918 0.274685 0.407777 4 6 0 1.870168 0.454182 -0.169126 5 1 0 1.890188 1.530923 -0.165388 6 6 0 0.543882 -0.169790 -0.527405 7 1 0 0.649443 -1.246786 -0.602542 8 1 0 0.209920 0.197555 -1.492784 9 6 0 -0.543889 0.169654 0.527554 10 1 0 -0.649348 1.246652 0.602769 11 1 0 -0.209992 -0.197798 1.492914 12 6 0 -1.870227 -0.454164 0.169145 13 1 0 -1.890356 -1.530904 0.165385 14 6 0 -2.956218 0.219019 -0.146642 15 1 0 -2.974873 1.293489 -0.153767 16 1 0 -3.872882 -0.274472 -0.408032 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037339 1.3639047 1.3466840 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 213.0954544068 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= 3.44D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.609555469 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0091 ********************************************************************** 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 -- -10.18343 -10.18325 -10.18231 -10.18231 -10.17030 Alpha occ. eigenvalues -- -10.17030 -0.81016 -0.77125 -0.71178 -0.63159 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47882 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38036 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32615 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02332 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15611 0.16312 0.19169 0.19233 Alpha virt. eigenvalues -- 0.19684 0.20900 0.24098 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37756 0.38180 0.48663 0.50989 0.53037 Alpha virt. eigenvalues -- 0.53214 0.54912 0.58118 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67154 0.68469 0.69643 0.70103 Alpha virt. eigenvalues -- 0.75212 0.76898 0.79559 0.84320 0.85745 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90953 0.91332 0.94480 Alpha virt. eigenvalues -- 0.94559 0.96765 0.97901 1.00197 1.11371 Alpha virt. eigenvalues -- 1.18443 1.19749 1.31236 1.32489 1.34806 Alpha virt. eigenvalues -- 1.37443 1.47134 1.49152 1.60035 1.61917 Alpha virt. eigenvalues -- 1.68261 1.71871 1.75976 1.84554 1.91067 Alpha virt. eigenvalues -- 1.92666 1.95284 2.00603 2.00711 2.02947 Alpha virt. eigenvalues -- 2.10829 2.14554 2.21390 2.25219 2.26404 Alpha virt. eigenvalues -- 2.37025 2.38051 2.43403 2.47891 2.51594 Alpha virt. eigenvalues -- 2.61159 2.64067 2.79174 2.80634 2.87303 Alpha virt. eigenvalues -- 2.94866 4.11923 4.14380 4.19008 4.33369 Alpha virt. eigenvalues -- 4.40024 4.51778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993783 0.370518 0.366701 0.696086 -0.049094 -0.032581 2 H 0.370518 0.575943 -0.045745 -0.035490 0.006651 -0.013612 3 H 0.366701 -0.045745 0.570545 -0.024941 -0.008985 0.005339 4 C 0.696086 -0.035490 -0.024941 4.758319 0.368940 0.389217 5 H -0.049094 0.006651 -0.008985 0.368940 0.610587 -0.057387 6 C -0.032581 -0.013612 0.005339 0.389217 -0.057387 5.051658 7 H -0.007220 0.007240 0.000047 -0.037337 0.005549 0.369321 8 H 0.001488 0.000174 -0.000224 -0.031325 -0.002378 0.364674 9 C -0.002432 0.000233 -0.000113 -0.043171 -0.001890 0.355120 10 H 0.000078 0.000025 0.000005 -0.002161 0.003954 -0.038309 11 H 0.002030 0.000100 -0.000066 0.000365 -0.000183 -0.043129 12 C -0.000024 -0.000013 0.000002 0.004244 0.000007 -0.043174 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001888 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002435 15 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000233 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 7 8 9 10 11 12 1 C -0.007220 0.001488 -0.002432 0.000078 0.002030 -0.000024 2 H 0.007240 0.000174 0.000233 0.000025 0.000100 -0.000013 3 H 0.000047 -0.000224 -0.000113 0.000005 -0.000066 0.000002 4 C -0.037337 -0.031325 -0.043171 -0.002161 0.000365 0.004244 5 H 0.005549 -0.002378 -0.001890 0.003954 -0.000183 0.000007 6 C 0.369321 0.364674 0.355120 -0.038309 -0.043129 -0.043174 7 H 0.594856 -0.035776 -0.038305 0.005537 -0.004714 -0.002160 8 H -0.035776 0.592121 -0.043134 -0.004712 0.006384 0.000365 9 C -0.038305 -0.043134 5.051662 0.369324 0.364673 0.389211 10 H 0.005537 -0.004712 0.369324 0.594855 -0.035777 -0.037337 11 H -0.004714 0.006384 0.364673 -0.035777 0.592119 -0.031321 12 C -0.002160 0.000365 0.389211 -0.037337 -0.031321 4.758327 13 H 0.003952 -0.000183 -0.057385 0.005549 -0.002379 0.368939 14 C 0.000078 0.002032 -0.032581 -0.007220 0.001490 0.696089 15 H 0.000025 0.000101 -0.013611 0.007240 0.000174 -0.035491 16 H 0.000005 -0.000066 0.005339 0.000047 -0.000224 -0.024941 13 14 15 16 1 C 0.000001 -0.000002 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 0.000007 -0.000024 -0.000013 0.000002 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001888 -0.002435 0.000233 -0.000113 7 H 0.003952 0.000078 0.000025 0.000005 8 H -0.000183 0.002032 0.000101 -0.000066 9 C -0.057385 -0.032581 -0.013611 0.005339 10 H 0.005549 -0.007220 0.007240 0.000047 11 H -0.002379 0.001490 0.000174 -0.000224 12 C 0.368939 0.696089 -0.035491 -0.024941 13 H 0.610589 -0.049095 0.006651 -0.008986 14 C -0.049095 4.993776 0.370518 0.366702 15 H 0.006651 0.370518 0.575944 -0.045746 16 H -0.008986 0.366702 -0.045746 0.570544 Mulliken charges: 1 1 C -0.339330 2 H 0.133974 3 H 0.137435 4 C -0.042720 5 H 0.124222 6 C -0.302936 7 H 0.138900 8 H 0.150459 9 C -0.302940 10 H 0.138901 11 H 0.150458 12 C -0.042725 13 H 0.124221 14 C -0.339328 15 H 0.133973 16 H 0.137436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067922 4 C 0.081502 6 C -0.013576 9 C -0.013581 12 C 0.081497 14 C -0.067919 Electronic spatial extent (au): = 908.1671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4334 YY= -35.6268 ZZ= -40.3331 XY= 0.1193 XZ= 1.2060 YZ= -0.2606 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3023 YY= 2.5043 ZZ= -2.2020 XY= 0.1193 XZ= 1.2060 YZ= -0.2606 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= 0.0001 ZZZ= 0.0003 XYY= 0.0002 XXY= -0.0004 XXZ= -0.0018 XZZ= -0.0006 YZZ= -0.0002 YYZ= -0.0001 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9122 YYYY= -98.7782 ZZZZ= -86.3412 XXXY= 6.2929 XXXZ= 27.8104 YYYX= -0.9408 YYYZ= -0.2296 ZZZX= -0.1010 ZZZY= -1.1440 XXYY= -182.6285 XXZZ= -209.6568 YYZZ= -33.1661 XXYZ= 1.1699 YYXZ= 0.2567 ZZXY= 0.1622 N-N= 2.130954544068D+02 E-N=-9.683913273671D+02 KE= 2.325011166032D+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 0.010343516 -0.004722342 0.002919329 2 1 0.000136213 -0.010006325 -0.000015323 3 1 0.008660394 0.004419662 0.002542258 4 6 -0.018999475 -0.001597861 -0.007144943 5 1 0.000415661 0.010236229 0.000318626 6 6 0.003582385 0.008504027 0.012498302 7 1 0.000987626 -0.008109430 -0.001394452 8 1 -0.002817778 0.002104203 -0.007751939 9 6 -0.003587956 -0.008503491 -0.012503316 10 1 -0.000988193 0.008110844 0.001394966 11 1 0.002816330 -0.002105109 0.007751924 12 6 0.019004351 0.001592612 0.007147349 13 1 -0.000417603 -0.010236123 -0.000315656 14 6 -0.010339779 0.004725172 -0.002920923 15 1 -0.000136154 0.010006792 0.000017532 16 1 -0.008659537 -0.004418861 -0.002543733 ------------------------------------------------------------------- Cartesian Forces: Max 0.019004351 RMS 0.007191609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022372581 RMS 0.005328874 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 --- 0.00230 0.00648 0.00648 0.01715 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27409 0.31461 0.31463 Eigenvalues --- 0.35331 0.35331 0.35425 0.35425 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36807 0.36807 Eigenvalues --- 0.62898 0.62898 RFO step: Lambda=-4.26209789D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02371544 RMS(Int)= 0.00008829 Iteration 2 RMS(Cart)= 0.00009104 RMS(Int)= 0.00001737 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 0.01001 0.00000 0.02699 0.02699 2.05780 R2 2.02838 0.01005 0.00000 0.02698 0.02698 2.05537 R3 2.48718 0.02237 0.00000 0.03533 0.03533 2.52251 R4 2.03511 0.01024 0.00000 0.02784 0.02784 2.06295 R5 2.85138 -0.00053 0.00000 -0.00166 -0.00166 2.84972 R6 2.04990 0.00824 0.00000 0.02299 0.02299 2.07290 R7 2.05140 0.00847 0.00000 0.02370 0.02370 2.07510 R8 2.93450 0.00010 0.00000 0.00035 0.00035 2.93484 R9 2.04990 0.00825 0.00000 0.02300 0.02300 2.07290 R10 2.05140 0.00847 0.00000 0.02369 0.02369 2.07510 R11 2.85141 -0.00054 0.00000 -0.00168 -0.00168 2.84972 R12 2.03511 0.01024 0.00000 0.02784 0.02784 2.06295 R13 2.48718 0.02237 0.00000 0.03533 0.03533 2.52251 R14 2.03081 0.01001 0.00000 0.02699 0.02699 2.05780 R15 2.02838 0.01005 0.00000 0.02698 0.02698 2.05537 A1 2.03000 -0.00011 0.00000 -0.00068 -0.00068 2.02932 A2 2.12622 -0.00023 0.00000 -0.00142 -0.00142 2.12480 A3 2.12696 0.00035 0.00000 0.00211 0.00211 2.12906 A4 2.08878 -0.00110 0.00000 -0.00540 -0.00540 2.08339 A5 2.17828 0.00160 0.00000 0.00714 0.00714 2.18542 A6 2.01598 -0.00051 0.00000 -0.00178 -0.00178 2.01419 A7 1.91929 -0.00119 0.00000 -0.00424 -0.00431 1.91498 A8 1.91945 -0.00057 0.00000 -0.00073 -0.00074 1.91871 A9 1.94337 0.00303 0.00000 0.01629 0.01625 1.95962 A10 1.88001 -0.00008 0.00000 -0.00971 -0.00973 1.87028 A11 1.90948 -0.00024 0.00000 0.00240 0.00238 1.91186 A12 1.89092 -0.00105 0.00000 -0.00484 -0.00486 1.88606 A13 1.90947 -0.00024 0.00000 0.00242 0.00239 1.91186 A14 1.89093 -0.00105 0.00000 -0.00485 -0.00487 1.88606 A15 1.94335 0.00303 0.00000 0.01630 0.01626 1.95961 A16 1.88001 -0.00008 0.00000 -0.00971 -0.00973 1.87028 A17 1.91929 -0.00119 0.00000 -0.00424 -0.00431 1.91498 A18 1.91947 -0.00057 0.00000 -0.00076 -0.00076 1.91871 A19 2.01597 -0.00050 0.00000 -0.00177 -0.00177 2.01419 A20 2.17830 0.00160 0.00000 0.00712 0.00712 2.18542 A21 2.08877 -0.00110 0.00000 -0.00538 -0.00539 2.08339 A22 2.12622 -0.00023 0.00000 -0.00142 -0.00142 2.12480 A23 2.12696 0.00035 0.00000 0.00210 0.00210 2.12906 A24 2.03000 -0.00011 0.00000 -0.00068 -0.00068 2.02932 D1 -3.14114 0.00003 0.00000 0.00020 0.00020 -3.14094 D2 0.01936 0.00009 0.00000 0.00302 0.00301 0.02237 D3 -0.00323 0.00003 0.00000 0.00026 0.00026 -0.00297 D4 -3.12592 0.00009 0.00000 0.00307 0.00307 -3.12285 D5 -0.11816 -0.00060 0.00000 0.00097 0.00098 -0.11718 D6 -2.18570 0.00057 0.00000 0.01592 0.01592 -2.16979 D7 2.00128 0.00030 0.00000 0.01194 0.01192 2.01321 D8 3.04163 -0.00054 0.00000 0.00372 0.00373 3.04536 D9 0.97408 0.00063 0.00000 0.01867 0.01867 0.99276 D10 -1.12211 0.00036 0.00000 0.01469 0.01468 -1.10744 D11 1.01632 -0.00033 0.00000 -0.00692 -0.00696 1.00936 D12 -1.02874 0.00049 0.00000 0.00610 0.00608 -1.02266 D13 3.14145 0.00000 0.00000 0.00008 0.00008 3.14152 D14 3.14147 0.00000 0.00000 0.00005 0.00005 3.14152 D15 1.09640 0.00082 0.00000 0.01308 0.01309 1.10950 D16 -1.01659 0.00033 0.00000 0.00705 0.00709 -1.00950 D17 -1.09665 -0.00082 0.00000 -0.01298 -0.01299 -1.10964 D18 3.14147 0.00000 0.00000 0.00005 0.00005 3.14152 D19 1.02848 -0.00049 0.00000 -0.00598 -0.00595 1.02252 D20 1.12221 -0.00036 0.00000 -0.01471 -0.01469 1.10752 D21 -2.00111 -0.00030 0.00000 -0.01202 -0.01201 -2.01311 D22 -3.04156 0.00054 0.00000 -0.00371 -0.00372 -3.04528 D23 0.11831 0.00060 0.00000 -0.00102 -0.00103 0.11727 D24 -0.97400 -0.00063 0.00000 -0.01867 -0.01867 -0.99268 D25 2.18587 -0.00057 0.00000 -0.01598 -0.01598 2.16988 D26 -0.01935 -0.00009 0.00000 -0.00305 -0.00305 -0.02240 D27 3.12589 -0.00009 0.00000 -0.00306 -0.00305 3.12284 D28 3.14123 -0.00003 0.00000 -0.00031 -0.00031 3.14092 D29 0.00329 -0.00003 0.00000 -0.00031 -0.00031 0.00298 Item Value Threshold Converged? Maximum Force 0.022373 0.000450 NO RMS Force 0.005329 0.000300 NO Maximum Displacement 0.078489 0.001800 NO RMS Displacement 0.023680 0.001200 NO Predicted change in Energy=-2.158119D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986840 -0.224021 0.145386 2 1 0 3.011693 -1.312673 0.148299 3 1 0 3.914443 0.279408 0.408257 4 6 0 1.879413 0.452302 -0.167706 5 1 0 1.898139 1.543772 -0.158834 6 6 0 0.551327 -0.169115 -0.520013 7 1 0 0.661032 -1.257782 -0.597627 8 1 0 0.216769 0.193537 -1.501016 9 6 0 -0.551331 0.169044 0.520068 10 1 0 -0.660984 1.257712 0.597733 11 1 0 -0.216810 -0.193674 1.501058 12 6 0 -1.879436 -0.452298 0.167705 13 1 0 -1.898230 -1.543767 0.158855 14 6 0 -2.986800 0.224087 -0.145473 15 1 0 -3.011590 1.312741 -0.148401 16 1 0 -3.914417 -0.279291 -0.408390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088939 0.000000 3 H 1.087653 1.848582 0.000000 4 C 1.334854 2.120626 2.122021 0.000000 5 H 2.098311 3.081170 2.446567 1.091666 0.000000 6 C 2.525370 2.794238 3.517585 1.508009 2.208695 7 H 2.651436 2.466785 3.736233 2.143285 3.093813 8 H 3.249351 3.577779 4.162389 2.146871 2.539998 9 C 3.579600 3.876704 4.468536 2.542003 2.889755 10 H 3.963177 4.505267 4.682682 2.772760 2.683903 11 H 3.478813 3.674962 4.299450 2.756122 3.201088 12 C 4.871678 4.966263 5.844852 3.880689 4.284974 13 H 5.060219 4.915370 6.096994 4.285034 4.903697 14 C 5.997481 6.199182 6.923643 4.871612 5.060077 15 H 6.199121 6.577292 7.024783 4.966149 4.915173 16 H 6.923660 7.024869 7.891141 5.844794 6.096856 6 7 8 9 10 6 C 0.000000 7 H 1.096930 0.000000 8 H 1.098094 1.766298 0.000000 9 C 1.553053 2.180572 2.162257 0.000000 10 H 2.180571 3.082908 2.511507 1.096930 0.000000 11 H 2.162259 2.511455 3.057837 1.098093 1.766297 12 C 2.541999 2.772817 2.756049 1.508009 2.143289 13 H 2.889786 2.684003 3.201034 2.208695 3.093813 14 C 3.579558 3.963213 3.478690 2.525369 2.651445 15 H 3.876644 4.505279 3.674845 2.794239 2.466798 16 H 4.468498 4.682733 4.299314 3.517583 3.736240 11 12 13 14 15 11 H 0.000000 12 C 2.146868 0.000000 13 H 2.539967 1.091667 0.000000 14 C 3.249374 1.334853 2.098311 0.000000 15 H 3.577819 2.120627 3.081171 1.088940 0.000000 16 H 4.162406 2.122019 2.446565 1.087653 1.848583 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 2.987301 -0.217462 0.145821 2 1 0 3.014311 -1.306039 0.153541 3 1 0 3.913952 0.288959 0.406290 4 6 0 1.878481 0.455277 -0.170050 5 1 0 1.895047 1.546810 -0.166007 6 6 0 0.551565 -0.170320 -0.519358 7 1 0 0.663412 -1.259100 -0.592179 8 1 0 0.216115 0.187329 -1.501891 9 6 0 -0.551574 0.170250 0.519425 10 1 0 -0.663369 1.259032 0.592297 11 1 0 -0.216160 -0.187464 1.501946 12 6 0 -1.878509 -0.455272 0.170061 13 1 0 -1.895143 -1.546804 0.166040 14 6 0 -2.987267 0.217529 -0.145896 15 1 0 -3.014213 1.306108 -0.153632 16 1 0 -3.913932 -0.288842 -0.406412 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8659234 1.3407465 1.3226367 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 211.4166429547 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= 3.53D-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\sh2313\Year 3 computational\Transition\react_anti_cis_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002127 0.000009 -0.000666 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.611618443 A.U. after 11 cycles NFock= 11 Conv=0.18D-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 -0.000556880 0.000967552 -0.000252620 2 1 -0.000345692 0.000283905 -0.000038889 3 1 -0.000526539 0.000034383 -0.000314353 4 6 -0.000939297 -0.001799994 -0.000340606 5 1 0.000665405 0.000004385 0.000381125 6 6 0.001027364 0.001732493 0.002982224 7 1 -0.000189321 -0.000443644 -0.000374232 8 1 0.000048230 -0.000275558 -0.000770622 9 6 -0.001027322 -0.001732489 -0.002982390 10 1 0.000188782 0.000443402 0.000373603 11 1 -0.000047451 0.000276145 0.000771290 12 6 0.000940284 0.001799013 0.000340685 13 1 -0.000665413 -0.000003982 -0.000381586 14 6 0.000555759 -0.000967046 0.000253746 15 1 0.000345868 -0.000284207 0.000038469 16 1 0.000526224 -0.000034357 0.000314158 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982390 RMS 0.000928929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001979157 RMS 0.000582074 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-03 DEPred=-2.16D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3733D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04090 0.05359 0.05417 0.09241 0.09253 Eigenvalues --- 0.12787 0.12804 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21833 0.21956 Eigenvalues --- 0.22001 0.22005 0.27314 0.30861 0.31462 Eigenvalues --- 0.34859 0.35331 0.35393 0.35425 0.36367 Eigenvalues --- 0.36370 0.36648 0.36699 0.36807 0.37722 Eigenvalues --- 0.62898 0.67124 RFO step: Lambda=-9.96106968D-05 EMin= 2.30000003D-03 Quartic linear search produced a step of -0.01777. Iteration 1 RMS(Cart)= 0.00898530 RMS(Int)= 0.00003495 Iteration 2 RMS(Cart)= 0.00004799 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 -0.00029 -0.00048 0.00025 -0.00023 2.05757 R2 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 R3 2.52251 -0.00198 -0.00063 -0.00173 -0.00236 2.52015 R4 2.06295 0.00002 -0.00049 0.00111 0.00062 2.06357 R5 2.84972 -0.00184 0.00003 -0.00581 -0.00578 2.84394 R6 2.07290 0.00045 -0.00041 0.00212 0.00171 2.07461 R7 2.07510 0.00058 -0.00042 0.00252 0.00210 2.07720 R8 2.93484 -0.00154 -0.00001 -0.00551 -0.00552 2.92933 R9 2.07290 0.00045 -0.00041 0.00212 0.00171 2.07461 R10 2.07510 0.00058 -0.00042 0.00253 0.00210 2.07720 R11 2.84972 -0.00184 0.00003 -0.00581 -0.00578 2.84394 R12 2.06295 0.00002 -0.00049 0.00111 0.00062 2.06357 R13 2.52251 -0.00198 -0.00063 -0.00173 -0.00236 2.52015 R14 2.05780 -0.00029 -0.00048 0.00025 -0.00023 2.05757 R15 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 A1 2.02932 0.00044 0.00001 0.00267 0.00268 2.03200 A2 2.12480 -0.00025 0.00003 -0.00161 -0.00159 2.12321 A3 2.12906 -0.00019 -0.00004 -0.00106 -0.00110 2.12796 A4 2.08339 -0.00077 0.00010 -0.00488 -0.00479 2.07860 A5 2.18542 0.00000 -0.00013 0.00030 0.00018 2.18560 A6 2.01419 0.00076 0.00003 0.00464 0.00467 2.01886 A7 1.91498 0.00003 0.00008 0.00122 0.00129 1.91627 A8 1.91871 -0.00021 0.00001 -0.00115 -0.00114 1.91758 A9 1.95962 0.00037 -0.00029 0.00341 0.00312 1.96274 A10 1.87028 -0.00024 0.00017 -0.00543 -0.00525 1.86503 A11 1.91186 -0.00009 -0.00004 0.00033 0.00028 1.91214 A12 1.88606 0.00012 0.00009 0.00119 0.00127 1.88733 A13 1.91186 -0.00009 -0.00004 0.00033 0.00028 1.91214 A14 1.88606 0.00012 0.00009 0.00118 0.00127 1.88733 A15 1.95961 0.00037 -0.00029 0.00341 0.00312 1.96274 A16 1.87028 -0.00024 0.00017 -0.00543 -0.00525 1.86503 A17 1.91498 0.00003 0.00008 0.00121 0.00129 1.91627 A18 1.91871 -0.00021 0.00001 -0.00115 -0.00114 1.91757 A19 2.01419 0.00076 0.00003 0.00464 0.00467 2.01886 A20 2.18542 0.00000 -0.00013 0.00030 0.00018 2.18560 A21 2.08339 -0.00077 0.00010 -0.00488 -0.00479 2.07860 A22 2.12480 -0.00025 0.00003 -0.00161 -0.00159 2.12321 A23 2.12906 -0.00019 -0.00004 -0.00106 -0.00110 2.12796 A24 2.02932 0.00044 0.00001 0.00267 0.00268 2.03200 D1 -3.14094 -0.00001 0.00000 0.00034 0.00033 -3.14061 D2 0.02237 -0.00008 -0.00005 -0.00318 -0.00322 0.01915 D3 -0.00297 -0.00010 0.00000 -0.00245 -0.00246 -0.00543 D4 -3.12285 -0.00018 -0.00005 -0.00596 -0.00601 -3.12886 D5 -0.11718 -0.00005 -0.00002 0.01429 0.01427 -0.10291 D6 -2.16979 0.00035 -0.00028 0.02086 0.02058 -2.14921 D7 2.01321 0.00010 -0.00021 0.01789 0.01768 2.03089 D8 3.04536 -0.00011 -0.00007 0.01100 0.01093 3.05629 D9 0.99276 0.00030 -0.00033 0.01757 0.01724 1.00999 D10 -1.10744 0.00005 -0.00026 0.01461 0.01434 -1.09309 D11 1.00936 -0.00022 0.00012 -0.00401 -0.00389 1.00547 D12 -1.02266 0.00005 -0.00011 0.00161 0.00150 -1.02116 D13 3.14152 0.00000 0.00000 0.00008 0.00008 -3.14158 D14 3.14152 0.00000 0.00000 0.00008 0.00008 -3.14158 D15 1.10950 0.00027 -0.00023 0.00570 0.00547 1.11497 D16 -1.00950 0.00022 -0.00013 0.00417 0.00405 -1.00545 D17 -1.10964 -0.00027 0.00023 -0.00554 -0.00531 -1.11495 D18 3.14152 0.00000 0.00000 0.00008 0.00008 -3.14158 D19 1.02252 -0.00005 0.00011 -0.00144 -0.00134 1.02118 D20 1.10752 -0.00005 0.00026 -0.01464 -0.01438 1.09314 D21 -2.01311 -0.00010 0.00021 -0.01793 -0.01772 -2.03083 D22 -3.04528 0.00011 0.00007 -0.01104 -0.01096 -3.05625 D23 0.11727 0.00005 0.00002 -0.01433 -0.01431 0.10296 D24 -0.99268 -0.00030 0.00033 -0.01760 -0.01727 -1.00994 D25 2.16988 -0.00035 0.00028 -0.02089 -0.02061 2.14927 D26 -0.02240 0.00008 0.00005 0.00319 0.00324 -0.01916 D27 3.12284 0.00018 0.00005 0.00596 0.00601 3.12885 D28 3.14092 0.00001 0.00001 -0.00033 -0.00032 3.14061 D29 0.00298 0.00010 0.00001 0.00244 0.00245 0.00543 Item Value Threshold Converged? Maximum Force 0.001979 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025856 0.001800 NO RMS Displacement 0.008986 0.001200 NO Predicted change in Energy=-5.136275D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988047 -0.223967 0.142667 2 1 0 3.014385 -1.312458 0.138823 3 1 0 3.915172 0.281540 0.401435 4 6 0 1.878293 0.450262 -0.161243 5 1 0 1.899037 1.541940 -0.145151 6 6 0 0.554023 -0.171536 -0.514157 7 1 0 0.662808 -1.261517 -0.587283 8 1 0 0.226114 0.183055 -1.501576 9 6 0 -0.554023 0.171545 0.514164 10 1 0 -0.662813 1.261526 0.587283 11 1 0 -0.226109 -0.183037 1.501585 12 6 0 -1.878289 -0.450265 0.161256 13 1 0 -1.899038 -1.541944 0.145219 14 6 0 -2.988032 0.223954 -0.142714 15 1 0 -3.014366 1.312446 -0.138922 16 1 0 -3.915152 -0.281561 -0.401484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088817 0.000000 3 H 1.087225 1.849652 0.000000 4 C 1.333604 2.118473 2.119894 0.000000 5 H 2.094567 3.077700 2.439707 1.091994 0.000000 6 C 2.521634 2.789528 3.512963 1.504949 2.209350 7 H 2.648788 2.461654 3.733157 2.142219 3.095661 8 H 3.239981 3.563976 4.152144 2.144199 2.546591 9 C 3.583393 3.882871 4.471970 2.539689 2.886205 10 H 3.966503 4.510909 4.685388 2.770498 2.679209 11 H 3.489862 3.692359 4.310032 2.755825 3.194297 12 C 4.871631 4.968112 5.844435 3.876450 4.281467 13 H 5.061686 4.918783 6.098834 4.281475 4.901023 14 C 5.999633 6.202325 6.924857 4.871620 5.061673 15 H 6.202324 6.581269 7.026610 4.968095 4.918763 16 H 6.924852 7.026604 7.891498 5.844424 6.098824 6 7 8 9 10 6 C 0.000000 7 H 1.097834 0.000000 8 H 1.099207 1.764489 0.000000 9 C 1.550134 2.178883 2.161470 0.000000 10 H 2.178882 3.082632 2.513288 1.097834 0.000000 11 H 2.161470 2.513297 3.059003 1.099207 1.764489 12 C 2.539688 2.770490 2.755833 1.504949 2.142221 13 H 2.886226 2.679225 3.194342 2.209351 3.095661 14 C 3.583370 3.966471 3.489829 2.521633 2.648791 15 H 3.882835 4.510867 3.692297 2.789527 2.461660 16 H 4.471949 4.685355 4.310006 3.512962 3.733161 11 12 13 14 15 11 H 0.000000 12 C 2.144199 0.000000 13 H 2.546575 1.091994 0.000000 14 C 3.239996 1.333604 2.094567 0.000000 15 H 3.564001 2.118473 3.077700 1.088817 0.000000 16 H 4.152158 2.119894 2.439706 1.087225 1.849652 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 2.988592 -0.213052 0.147821 2 1 0 3.017511 -1.301200 0.172681 3 1 0 3.914560 0.301298 0.392946 4 6 0 1.877188 0.450299 -0.173502 5 1 0 1.895344 1.542067 -0.186215 6 6 0 0.554336 -0.183725 -0.509580 7 1 0 0.665693 -1.274994 -0.553958 8 1 0 0.225413 0.143923 -1.505930 9 6 0 -0.554342 0.183736 0.509597 10 1 0 -0.665704 1.275006 0.553967 11 1 0 -0.225416 -0.143902 1.505948 12 6 0 -1.877191 -0.450299 0.173526 13 1 0 -1.895352 -1.542067 0.186292 14 6 0 -2.988583 0.213040 -0.147858 15 1 0 -3.017498 1.301188 -0.172770 16 1 0 -3.914546 -0.301318 -0.392985 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0092699 1.3409090 1.3220315 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 211.5664006098 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= 3.48D-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\sh2313\Year 3 computational\Transition\react_anti_cis_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.010790 0.000188 -0.000117 Ang= 1.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.611686974 A.U. after 9 cycles NFock= 9 Conv=0.73D-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 0.000272633 0.000061250 -0.000123912 2 1 -0.000070778 0.000193436 0.000052810 3 1 -0.000233705 -0.000050290 -0.000098277 4 6 -0.000280411 -0.000296588 -0.000182382 5 1 0.000113236 -0.000136995 0.000186712 6 6 0.000113550 0.000553832 0.000963214 7 1 -0.000019328 0.000016539 -0.000096896 8 1 0.000049412 -0.000183216 -0.000194221 9 6 -0.000113425 -0.000554009 -0.000962878 10 1 0.000019196 -0.000016612 0.000096741 11 1 -0.000049409 0.000183199 0.000194373 12 6 0.000280471 0.000296837 0.000182035 13 1 -0.000113112 0.000137029 -0.000186922 14 6 -0.000272787 -0.000061270 0.000124080 15 1 0.000070829 -0.000193457 -0.000052931 16 1 0.000233627 0.000050316 0.000098454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963214 RMS 0.000274077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411329 RMS 0.000142205 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.85D-05 DEPred=-5.14D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.04D-02 DXNew= 5.6731D-01 1.8126D-01 Trust test= 1.33D+00 RLast= 6.04D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00470 0.00648 0.01703 0.01707 Eigenvalues --- 0.03145 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04059 0.04991 0.05405 0.09172 0.09292 Eigenvalues --- 0.12813 0.12881 0.15571 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.21275 0.21947 Eigenvalues --- 0.22000 0.22033 0.27160 0.31462 0.31883 Eigenvalues --- 0.35058 0.35331 0.35425 0.35483 0.36367 Eigenvalues --- 0.36433 0.36648 0.36714 0.36807 0.37347 Eigenvalues --- 0.62898 0.68133 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.76252192D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51143 -0.51143 Iteration 1 RMS(Cart)= 0.01157867 RMS(Int)= 0.00004758 Iteration 2 RMS(Cart)= 0.00006718 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05757 -0.00020 -0.00012 -0.00041 -0.00053 2.05704 R2 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05374 R3 2.52015 -0.00017 -0.00121 0.00086 -0.00035 2.51980 R4 2.06357 -0.00013 0.00032 -0.00045 -0.00013 2.06344 R5 2.84394 -0.00031 -0.00296 0.00057 -0.00239 2.84156 R6 2.07461 -0.00001 0.00087 -0.00040 0.00048 2.07508 R7 2.07720 0.00010 0.00108 -0.00005 0.00103 2.07823 R8 2.92933 -0.00041 -0.00282 -0.00029 -0.00311 2.92621 R9 2.07461 -0.00001 0.00087 -0.00040 0.00048 2.07508 R10 2.07720 0.00010 0.00108 -0.00005 0.00103 2.07823 R11 2.84394 -0.00031 -0.00296 0.00057 -0.00239 2.84156 R12 2.06357 -0.00013 0.00032 -0.00045 -0.00013 2.06344 R13 2.52015 -0.00017 -0.00121 0.00086 -0.00035 2.51980 R14 2.05757 -0.00020 -0.00012 -0.00041 -0.00053 2.05704 R15 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05374 A1 2.03200 0.00008 0.00137 -0.00018 0.00119 2.03319 A2 2.12321 -0.00002 -0.00081 0.00038 -0.00043 2.12278 A3 2.12796 -0.00006 -0.00056 -0.00019 -0.00075 2.12721 A4 2.07860 -0.00024 -0.00245 -0.00043 -0.00288 2.07571 A5 2.18560 0.00015 0.00009 0.00108 0.00117 2.18677 A6 2.01886 0.00009 0.00239 -0.00065 0.00174 2.02060 A7 1.91627 -0.00012 0.00066 -0.00108 -0.00042 1.91584 A8 1.91758 -0.00010 -0.00058 -0.00011 -0.00070 1.91688 A9 1.96274 0.00033 0.00159 0.00214 0.00373 1.96646 A10 1.86503 -0.00007 -0.00269 -0.00135 -0.00404 1.86099 A11 1.91214 -0.00003 0.00015 0.00041 0.00055 1.91269 A12 1.88733 -0.00004 0.00065 -0.00017 0.00048 1.88782 A13 1.91214 -0.00003 0.00015 0.00041 0.00055 1.91269 A14 1.88733 -0.00004 0.00065 -0.00016 0.00048 1.88782 A15 1.96274 0.00033 0.00160 0.00214 0.00373 1.96646 A16 1.86503 -0.00007 -0.00269 -0.00135 -0.00404 1.86099 A17 1.91627 -0.00012 0.00066 -0.00108 -0.00043 1.91584 A18 1.91757 -0.00010 -0.00058 -0.00011 -0.00070 1.91688 A19 2.01886 0.00009 0.00239 -0.00065 0.00174 2.02060 A20 2.18560 0.00015 0.00009 0.00108 0.00117 2.18677 A21 2.07860 -0.00024 -0.00245 -0.00043 -0.00288 2.07572 A22 2.12321 -0.00002 -0.00081 0.00038 -0.00043 2.12278 A23 2.12796 -0.00006 -0.00056 -0.00019 -0.00075 2.12721 A24 2.03200 0.00008 0.00137 -0.00018 0.00119 2.03319 D1 -3.14061 -0.00005 0.00017 -0.00214 -0.00198 3.14060 D2 0.01915 -0.00007 -0.00165 -0.00237 -0.00402 0.01513 D3 -0.00543 -0.00002 -0.00126 0.00033 -0.00094 -0.00637 D4 -3.12886 -0.00004 -0.00307 0.00009 -0.00297 -3.13183 D5 -0.10291 -0.00002 0.00730 0.01151 0.01881 -0.08410 D6 -2.14921 0.00019 0.01052 0.01386 0.02438 -2.12483 D7 2.03089 0.00009 0.00904 0.01273 0.02177 2.05266 D8 3.05629 -0.00003 0.00559 0.01128 0.01687 3.07316 D9 1.00999 0.00018 0.00881 0.01363 0.02244 1.03243 D10 -1.09309 0.00007 0.00734 0.01250 0.01983 -1.07326 D11 1.00547 -0.00006 -0.00199 -0.00042 -0.00241 1.00306 D12 -1.02116 0.00006 0.00077 0.00106 0.00183 -1.01933 D13 -3.14158 0.00000 0.00004 -0.00005 -0.00001 -3.14159 D14 -3.14158 0.00000 0.00004 -0.00005 0.00000 -3.14159 D15 1.11497 0.00011 0.00280 0.00144 0.00424 1.11921 D16 -1.00545 0.00006 0.00207 0.00032 0.00240 -1.00306 D17 -1.11495 -0.00011 -0.00272 -0.00153 -0.00425 -1.11920 D18 -3.14158 0.00000 0.00004 -0.00005 -0.00001 -3.14159 D19 1.02118 -0.00006 -0.00069 -0.00116 -0.00185 1.01933 D20 1.09314 -0.00007 -0.00735 -0.01251 -0.01986 1.07328 D21 -2.03083 -0.00009 -0.00906 -0.01274 -0.02181 -2.05265 D22 -3.05625 0.00003 -0.00561 -0.01130 -0.01690 -3.07315 D23 0.10296 0.00002 -0.00732 -0.01153 -0.01885 0.08412 D24 -1.00994 -0.00018 -0.00883 -0.01364 -0.02247 -1.03241 D25 2.14927 -0.00019 -0.01054 -0.01388 -0.02442 2.12485 D26 -0.01916 0.00007 0.00166 0.00238 0.00403 -0.01513 D27 3.12885 0.00004 0.00307 -0.00008 0.00299 3.13183 D28 3.14061 0.00005 -0.00016 0.00214 0.00198 -3.14060 D29 0.00543 0.00002 0.00125 -0.00032 0.00094 0.00636 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.031788 0.001800 NO RMS Displacement 0.011571 0.001200 NO Predicted change in Energy=-1.688501D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993957 -0.224544 0.138212 2 1 0 3.023986 -1.312607 0.126803 3 1 0 3.919723 0.283330 0.395376 4 6 0 1.879918 0.447293 -0.154299 5 1 0 1.899107 1.538740 -0.128383 6 6 0 0.557551 -0.175131 -0.507862 7 1 0 0.666201 -1.265842 -0.573728 8 1 0 0.236735 0.169730 -1.501644 9 6 0 -0.557546 0.175130 0.507857 10 1 0 -0.666199 1.265840 0.573719 11 1 0 -0.236729 -0.169728 1.501640 12 6 0 -1.879912 -0.447295 0.154294 13 1 0 -1.899105 -1.538743 0.128398 14 6 0 -2.993946 0.224541 -0.138237 15 1 0 -3.023971 1.312604 -0.126845 16 1 0 -3.919713 -0.283334 -0.395400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088537 0.000000 3 H 1.086790 1.849728 0.000000 4 C 1.333421 2.117819 2.118922 0.000000 5 H 2.092592 3.075818 2.435830 1.091924 0.000000 6 C 2.521097 2.789257 3.511442 1.503686 2.209328 7 H 2.647566 2.460097 3.731554 2.140994 3.095815 8 H 3.232159 3.552172 4.144393 2.142995 2.554117 9 C 3.592986 3.896913 4.479988 2.540424 2.880864 10 H 3.975884 4.523891 4.693379 2.771775 2.673614 11 H 3.507032 3.718684 4.324948 2.757362 3.183966 12 C 4.878983 4.979732 5.850444 3.877091 4.278461 13 H 5.066485 4.928281 6.103276 4.278465 4.895227 14 C 6.011080 6.216798 6.934481 4.878978 5.066477 15 H 6.216795 6.598019 7.038963 4.979723 4.928269 16 H 6.934481 7.038966 7.899568 5.850441 6.103271 6 7 8 9 10 6 C 0.000000 7 H 1.098086 0.000000 8 H 1.099752 1.762481 0.000000 9 C 1.548486 2.178022 2.160789 0.000000 10 H 2.178022 3.082424 2.514732 1.098086 0.000000 11 H 2.160789 2.514736 3.059268 1.099752 1.762481 12 C 2.540423 2.771773 2.757363 1.503686 2.140993 13 H 2.880872 2.673621 3.183980 2.209328 3.095813 14 C 3.592978 3.975874 3.507020 2.521096 2.647564 15 H 3.896900 4.523876 3.718661 2.789256 2.460095 16 H 4.479982 4.693371 4.324940 3.511442 3.731553 11 12 13 14 15 11 H 0.000000 12 C 2.142996 0.000000 13 H 2.554112 1.091924 0.000000 14 C 3.232165 1.333421 2.092592 0.000000 15 H 3.552181 2.117819 3.075818 1.088537 0.000000 16 H 4.144398 2.118923 2.435831 1.086790 1.849728 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 2.994650 -0.207429 0.149409 2 1 0 3.028165 -1.294500 0.194864 3 1 0 3.918772 0.316150 0.379576 4 6 0 1.878480 0.444637 -0.177676 5 1 0 1.894171 1.536003 -0.208827 6 6 0 0.558130 -0.199641 -0.498078 7 1 0 0.670277 -1.291950 -0.506874 8 1 0 0.236261 0.091794 -1.508484 9 6 0 -0.558133 0.199643 0.498084 10 1 0 -0.670282 1.291951 0.506877 11 1 0 -0.236262 -0.091789 1.508491 12 6 0 -1.878481 -0.444637 0.177683 13 1 0 -1.894176 -1.536003 0.208853 14 6 0 -2.994647 0.207427 -0.149422 15 1 0 -3.028157 1.294497 -0.194895 16 1 0 -3.918769 -0.316153 -0.379587 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1763466 1.3373688 1.3176516 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 211.5456465505 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\sh2313\Year 3 computational\Transition\react_anti_cis_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.012779 0.000204 -0.000244 Ang= 1.46 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.611707177 A.U. after 9 cycles NFock= 9 Conv=0.46D-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 0.000032127 -0.000152260 -0.000066463 2 1 0.000048693 0.000003571 0.000031715 3 1 0.000037041 0.000000439 -0.000017325 4 6 0.000193577 0.000251439 0.000147165 5 1 -0.000114341 -0.000031044 0.000018338 6 6 -0.000324829 -0.000225135 -0.000256481 7 1 0.000021774 0.000068000 0.000079092 8 1 0.000066354 0.000000750 0.000048264 9 6 0.000324942 0.000225230 0.000256356 10 1 -0.000021633 -0.000067933 -0.000079002 11 1 -0.000066510 -0.000000717 -0.000048365 12 6 -0.000193873 -0.000251404 -0.000146991 13 1 0.000114324 0.000030914 -0.000018441 14 6 -0.000031977 0.000152124 0.000066531 15 1 -0.000048706 -0.000003524 -0.000031692 16 1 -0.000036964 -0.000000451 0.000017300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324942 RMS 0.000130784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230168 RMS 0.000063909 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.02D-05 DEPred=-1.69D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.38D-02 DXNew= 5.6731D-01 2.2145D-01 Trust test= 1.20D+00 RLast= 7.38D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00324 0.00648 0.01693 0.01704 Eigenvalues --- 0.03126 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04031 0.05393 0.05419 0.09192 0.09334 Eigenvalues --- 0.12842 0.12908 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16874 0.21794 0.21943 Eigenvalues --- 0.22000 0.22037 0.27191 0.31462 0.33655 Eigenvalues --- 0.35279 0.35331 0.35425 0.35799 0.36367 Eigenvalues --- 0.36524 0.36648 0.36755 0.36807 0.37467 Eigenvalues --- 0.62898 0.69577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.91723173D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35240 -0.47454 0.12214 Iteration 1 RMS(Cart)= 0.00594246 RMS(Int)= 0.00001180 Iteration 2 RMS(Cart)= 0.00001744 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R2 2.05374 0.00003 -0.00019 0.00018 -0.00002 2.05372 R3 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R4 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06339 R5 2.84156 0.00023 -0.00013 0.00037 0.00023 2.84179 R6 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R7 2.07823 -0.00006 0.00011 -0.00004 0.00007 2.07830 R8 2.92621 0.00000 -0.00042 -0.00034 -0.00077 2.92545 R9 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R10 2.07823 -0.00006 0.00011 -0.00004 0.00007 2.07830 R11 2.84156 0.00023 -0.00014 0.00037 0.00023 2.84179 R12 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06339 R13 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R14 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R15 2.05374 0.00003 -0.00019 0.00018 -0.00002 2.05372 A1 2.03319 -0.00005 0.00009 -0.00014 -0.00005 2.03314 A2 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A3 2.12721 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A4 2.07571 0.00011 -0.00043 0.00066 0.00023 2.07594 A5 2.18677 0.00000 0.00039 -0.00028 0.00011 2.18688 A6 2.02060 -0.00011 0.00004 -0.00035 -0.00031 2.02029 A7 1.91584 -0.00001 -0.00031 0.00010 -0.00020 1.91564 A8 1.91688 -0.00001 -0.00011 -0.00044 -0.00055 1.91633 A9 1.96646 -0.00005 0.00093 -0.00077 0.00017 1.96663 A10 1.86099 0.00002 -0.00078 0.00068 -0.00011 1.86088 A11 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A12 1.88782 0.00003 0.00001 0.00039 0.00041 1.88823 A13 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A14 1.88782 0.00003 0.00002 0.00039 0.00041 1.88822 A15 1.96646 -0.00005 0.00093 -0.00077 0.00017 1.96663 A16 1.86099 0.00002 -0.00078 0.00068 -0.00011 1.86088 A17 1.91584 -0.00001 -0.00031 0.00011 -0.00020 1.91564 A18 1.91688 -0.00001 -0.00011 -0.00045 -0.00055 1.91632 A19 2.02060 -0.00011 0.00004 -0.00035 -0.00031 2.02029 A20 2.18677 0.00000 0.00039 -0.00028 0.00011 2.18688 A21 2.07572 0.00011 -0.00043 0.00066 0.00023 2.07594 A22 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A23 2.12721 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A24 2.03319 -0.00005 0.00009 -0.00014 -0.00005 2.03314 D1 3.14060 0.00000 -0.00074 0.00086 0.00013 3.14072 D2 0.01513 -0.00003 -0.00102 -0.00113 -0.00215 0.01297 D3 -0.00637 -0.00001 -0.00003 -0.00033 -0.00035 -0.00672 D4 -3.13183 -0.00003 -0.00031 -0.00232 -0.00263 -3.13447 D5 -0.08410 0.00005 0.00489 0.00648 0.01136 -0.07274 D6 -2.12483 0.00004 0.00608 0.00586 0.01193 -2.11290 D7 2.05266 0.00005 0.00551 0.00618 0.01169 2.06435 D8 3.07316 0.00003 0.00461 0.00453 0.00914 3.08231 D9 1.03243 0.00002 0.00580 0.00391 0.00971 1.04215 D10 -1.07326 0.00002 0.00524 0.00423 0.00947 -1.06379 D11 1.00306 0.00002 -0.00037 0.00032 -0.00005 1.00301 D12 -1.01933 -0.00003 0.00046 -0.00076 -0.00030 -1.01963 D13 -3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14159 D14 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D15 1.11921 -0.00005 0.00083 -0.00107 -0.00025 1.11896 D16 -1.00306 -0.00002 0.00035 -0.00029 0.00006 -1.00300 D17 -1.11920 0.00005 -0.00085 0.00110 0.00025 -1.11894 D18 -3.14159 0.00000 -0.00001 0.00002 0.00000 -3.14159 D19 1.01933 0.00003 -0.00049 0.00080 0.00031 1.01964 D20 1.07328 -0.00002 -0.00524 -0.00424 -0.00949 1.06379 D21 -2.05265 -0.00005 -0.00552 -0.00619 -0.01171 -2.06435 D22 -3.07315 -0.00003 -0.00462 -0.00454 -0.00916 -3.08231 D23 0.08412 -0.00005 -0.00489 -0.00648 -0.01138 0.07274 D24 -1.03241 -0.00002 -0.00581 -0.00392 -0.00973 -1.04215 D25 2.12485 -0.00004 -0.00609 -0.00586 -0.01195 2.11290 D26 -0.01513 0.00003 0.00102 0.00113 0.00215 -0.01298 D27 3.13183 0.00003 0.00032 0.00231 0.00263 3.13446 D28 -3.14060 0.00000 0.00074 -0.00086 -0.00012 -3.14072 D29 0.00636 0.00001 0.00003 0.00032 0.00035 0.00672 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.015705 0.001800 NO RMS Displacement 0.005941 0.001200 NO Predicted change in Energy=-2.374339D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996860 -0.225006 0.136276 2 1 0 3.029317 -1.312919 0.120394 3 1 0 3.922342 0.283890 0.392407 4 6 0 1.880640 0.445917 -0.150273 5 1 0 1.897606 1.537269 -0.120090 6 6 0 0.558950 -0.177465 -0.505202 7 1 0 0.667570 -1.268435 -0.566295 8 1 0 0.241943 0.163395 -1.501625 9 6 0 -0.558943 0.177470 0.505188 10 1 0 -0.667568 1.268440 0.566275 11 1 0 -0.241933 -0.163384 1.501611 12 6 0 -1.880631 -0.445920 0.150264 13 1 0 -1.897592 -1.537273 0.120087 14 6 0 -2.996854 0.224997 -0.136287 15 1 0 -3.029315 1.312910 -0.120412 16 1 0 -3.922334 -0.283904 -0.392416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088513 0.000000 3 H 1.086782 1.849671 0.000000 4 C 1.333490 2.118071 2.118797 0.000000 5 H 2.092773 3.076065 2.435809 1.091901 0.000000 6 C 2.521341 2.789864 3.511546 1.503810 2.209214 7 H 2.647251 2.459953 3.731268 2.140938 3.095814 8 H 3.228489 3.546816 4.140919 2.142731 2.556831 9 C 3.597474 3.904477 4.483967 2.540326 2.876571 10 H 3.980366 4.530914 4.697535 2.771885 2.668985 11 H 3.515354 3.732328 4.332617 2.757768 3.178012 12 C 4.882511 4.985997 5.853695 3.877222 4.275652 13 H 5.067343 4.932015 6.104296 4.275649 4.890197 14 C 6.016760 6.224613 6.939615 4.882514 5.067352 15 H 6.224617 6.607571 7.046091 4.986003 4.932027 16 H 6.939613 7.046084 7.904256 5.853697 6.104304 6 7 8 9 10 6 C 0.000000 7 H 1.098064 0.000000 8 H 1.099790 1.762424 0.000000 9 C 1.548080 2.177855 2.160767 0.000000 10 H 2.177854 3.082376 2.514864 1.098064 0.000000 11 H 2.160766 2.514869 3.059468 1.099790 1.762424 12 C 2.540326 2.771879 2.757775 1.503810 2.140938 13 H 2.876571 2.668980 3.178023 2.209214 3.095814 14 C 3.597473 3.980358 3.515359 2.521341 2.647251 15 H 3.904476 4.530907 3.732327 2.789863 2.459953 16 H 4.483966 4.697526 4.332623 3.511546 3.731268 11 12 13 14 15 11 H 0.000000 12 C 2.142731 0.000000 13 H 2.556832 1.091901 0.000000 14 C 3.228489 1.333490 2.092773 0.000000 15 H 3.546816 2.118071 3.076065 1.088513 0.000000 16 H 4.140919 2.118797 2.435810 1.086782 1.849671 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 2.997661 -0.204571 0.150093 2 1 0 3.034143 -1.291078 0.205140 3 1 0 3.921240 0.323353 0.372339 4 6 0 1.878982 0.442122 -0.179362 5 1 0 1.891909 1.533177 -0.220373 6 6 0 0.559626 -0.207945 -0.492662 7 1 0 0.672284 -1.300168 -0.482544 8 1 0 0.241413 0.066078 -1.509121 9 6 0 -0.559626 0.207952 0.492658 10 1 0 -0.672289 1.300175 0.482535 11 1 0 -0.241410 -0.066064 1.509118 12 6 0 -1.878980 -0.442123 0.179366 13 1 0 -1.891903 -1.533177 0.220382 14 6 0 -2.997662 0.204564 -0.150092 15 1 0 -3.034148 1.291071 -0.205146 16 1 0 -3.921239 -0.323364 -0.372336 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2483472 1.3356796 1.3154893 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 211.5130418920 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\sh2313\Year 3 computational\Transition\react_anti_cis_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006379 0.000076 -0.000149 Ang= 0.73 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.611710840 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 -0.000028988 -0.000045033 -0.000062257 2 1 0.000024009 -0.000003333 0.000021133 3 1 0.000040791 -0.000005773 0.000026402 4 6 0.000222202 0.000127139 0.000048661 5 1 -0.000080029 -0.000015093 0.000010133 6 6 -0.000175682 -0.000181305 -0.000216575 7 1 0.000015130 0.000051115 0.000054863 8 1 0.000033114 0.000017487 0.000052666 9 6 0.000175645 0.000181185 0.000216645 10 1 -0.000015133 -0.000051134 -0.000054833 11 1 -0.000033120 -0.000017515 -0.000052641 12 6 -0.000222208 -0.000126959 -0.000048823 13 1 0.000080084 0.000015092 -0.000010097 14 6 0.000029017 0.000045029 0.000062163 15 1 -0.000024026 0.000003337 -0.000021118 16 1 -0.000040805 0.000005762 -0.000026323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222208 RMS 0.000092523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190994 RMS 0.000045217 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.66D-06 DEPred=-2.37D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 5.6731D-01 1.1146D-01 Trust test= 1.54D+00 RLast= 3.72D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00648 0.01704 0.01752 Eigenvalues --- 0.03140 0.03198 0.03198 0.03301 0.04026 Eigenvalues --- 0.04028 0.05312 0.05392 0.09196 0.09338 Eigenvalues --- 0.12843 0.12904 0.15962 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16133 0.21754 0.21943 Eigenvalues --- 0.22000 0.22060 0.27532 0.31462 0.32391 Eigenvalues --- 0.35100 0.35331 0.35425 0.35448 0.36367 Eigenvalues --- 0.36416 0.36648 0.36705 0.36807 0.37778 Eigenvalues --- 0.62898 0.68529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.10510807D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47916 -0.42475 -0.16220 0.10779 Iteration 1 RMS(Cart)= 0.00289783 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00000 -0.00003 0.00001 -0.00001 2.05698 R2 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 R3 2.51993 0.00005 0.00030 -0.00027 0.00003 2.51996 R4 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R5 2.84179 0.00019 0.00061 0.00012 0.00073 2.84252 R6 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07487 R7 2.07830 -0.00005 -0.00014 -0.00001 -0.00015 2.07815 R8 2.92545 0.00009 0.00006 0.00009 0.00015 2.92560 R9 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07487 R10 2.07830 -0.00005 -0.00014 -0.00001 -0.00015 2.07815 R11 2.84179 0.00019 0.00061 0.00012 0.00073 2.84252 R12 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R13 2.51993 0.00005 0.00030 -0.00027 0.00003 2.51996 R14 2.05699 0.00000 -0.00003 0.00001 -0.00001 2.05698 R15 2.05372 0.00004 0.00003 0.00008 0.00011 2.05383 A1 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 A2 2.12314 0.00002 0.00032 -0.00011 0.00021 2.12334 A3 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A4 2.07594 0.00008 0.00047 0.00013 0.00060 2.07654 A5 2.18688 0.00000 0.00010 -0.00010 0.00000 2.18688 A6 2.02029 -0.00008 -0.00056 -0.00004 -0.00060 2.01969 A7 1.91564 -0.00001 -0.00026 0.00007 -0.00019 1.91545 A8 1.91633 -0.00001 -0.00018 -0.00024 -0.00041 1.91591 A9 1.96663 -0.00001 -0.00005 -0.00010 -0.00016 1.96647 A10 1.86088 0.00002 0.00030 0.00025 0.00054 1.86142 A11 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A12 1.88823 0.00000 0.00008 0.00007 0.00016 1.88838 A13 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A14 1.88822 0.00000 0.00008 0.00007 0.00016 1.88838 A15 1.96663 -0.00001 -0.00005 -0.00010 -0.00016 1.96647 A16 1.86088 0.00002 0.00030 0.00025 0.00054 1.86142 A17 1.91564 -0.00001 -0.00026 0.00007 -0.00019 1.91545 A18 1.91632 -0.00001 -0.00018 -0.00023 -0.00041 1.91591 A19 2.02029 -0.00008 -0.00056 -0.00004 -0.00060 2.01969 A20 2.18688 0.00000 0.00010 -0.00010 0.00000 2.18688 A21 2.07594 0.00008 0.00047 0.00013 0.00060 2.07654 A22 2.12314 0.00002 0.00032 -0.00011 0.00021 2.12334 A23 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A24 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 D1 3.14072 -0.00002 -0.00008 -0.00073 -0.00081 3.13991 D2 0.01297 -0.00001 -0.00090 0.00018 -0.00073 0.01225 D3 -0.00672 0.00001 0.00004 0.00007 0.00011 -0.00661 D4 -3.13447 0.00002 -0.00078 0.00098 0.00020 -3.13427 D5 -0.07274 0.00002 0.00493 0.00055 0.00548 -0.06726 D6 -2.11290 0.00000 0.00483 0.00035 0.00518 -2.10772 D7 2.06435 0.00001 0.00488 0.00049 0.00537 2.06972 D8 3.08231 0.00003 0.00412 0.00143 0.00556 3.08786 D9 1.04215 0.00001 0.00402 0.00123 0.00525 1.04740 D10 -1.06379 0.00002 0.00407 0.00137 0.00544 -1.05834 D11 1.00301 0.00002 0.00026 0.00000 0.00027 1.00328 D12 -1.01963 -0.00002 -0.00021 -0.00031 -0.00052 -1.02015 D13 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D14 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D15 1.11896 -0.00003 -0.00048 -0.00031 -0.00079 1.11816 D16 -1.00300 -0.00002 -0.00028 0.00000 -0.00028 -1.00328 D17 -1.11894 0.00003 0.00046 0.00032 0.00078 -1.11816 D18 -3.14159 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D19 1.01964 0.00002 0.00019 0.00031 0.00050 1.02015 D20 1.06379 -0.00002 -0.00408 -0.00137 -0.00545 1.05834 D21 -2.06435 -0.00001 -0.00489 -0.00049 -0.00537 -2.06973 D22 -3.08231 -0.00003 -0.00413 -0.00143 -0.00556 -3.08787 D23 0.07274 -0.00002 -0.00493 -0.00055 -0.00549 0.06725 D24 -1.04215 -0.00001 -0.00402 -0.00123 -0.00526 -1.04740 D25 2.11290 0.00000 -0.00483 -0.00035 -0.00518 2.10772 D26 -0.01298 0.00001 0.00090 -0.00017 0.00073 -0.01225 D27 3.13446 -0.00002 0.00078 -0.00097 -0.00020 3.13427 D28 -3.14072 0.00002 0.00008 0.00073 0.00081 -3.13991 D29 0.00672 -0.00001 -0.00004 -0.00007 -0.00011 0.00661 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007660 0.001800 NO RMS Displacement 0.002898 0.001200 NO Predicted change in Energy=-7.073647D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998423 -0.225201 0.135014 2 1 0 3.032053 -1.313040 0.117113 3 1 0 3.923639 0.284005 0.391743 4 6 0 1.881219 0.445259 -0.148834 5 1 0 1.896413 1.536530 -0.116051 6 6 0 0.559515 -0.178793 -0.504169 7 1 0 0.668142 -1.269819 -0.562515 8 1 0 0.244177 0.160286 -1.501643 9 6 0 -0.559507 0.178791 0.504155 10 1 0 -0.668134 1.269817 0.562501 11 1 0 -0.244169 -0.160289 1.501629 12 6 0 -1.881212 -0.445262 0.148820 13 1 0 -1.896405 -1.536532 0.116034 14 6 0 -2.998417 0.225199 -0.135024 15 1 0 -3.032047 1.313038 -0.117120 16 1 0 -3.923632 -0.284007 -0.391752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088506 0.000000 3 H 1.086841 1.849567 0.000000 4 C 1.333503 2.118198 2.118892 0.000000 5 H 2.093121 3.076377 2.436456 1.091868 0.000000 6 C 2.521702 2.790332 3.512003 1.504196 2.209132 7 H 2.647260 2.460049 3.731386 2.141071 3.095735 8 H 3.226936 3.544477 4.139886 2.142711 2.558084 9 C 3.599770 3.908282 4.485789 2.540580 2.873962 10 H 3.982645 4.534413 4.699506 2.772200 2.666171 11 H 3.519412 3.738897 4.335881 2.758259 3.174614 12 C 4.884614 4.989410 5.855521 3.877823 4.274120 13 H 5.067474 4.933523 6.104365 4.274119 4.887028 14 C 6.019790 6.228669 6.942319 4.884615 5.067475 15 H 6.228670 6.612448 7.049781 4.989412 4.933525 16 H 6.942319 7.049781 7.906716 5.855522 6.104367 6 7 8 9 10 6 C 0.000000 7 H 1.097972 0.000000 8 H 1.099712 1.762643 0.000000 9 C 1.548159 2.177930 2.160898 0.000000 10 H 2.177930 3.082377 2.514769 1.097972 0.000000 11 H 2.160898 2.514769 3.059558 1.099712 1.762642 12 C 2.540580 2.772200 2.758259 1.504196 2.141071 13 H 2.873961 2.666170 3.174612 2.209132 3.095735 14 C 3.599772 3.982647 3.519414 2.521702 2.647260 15 H 3.908285 4.534416 3.738902 2.790332 2.460049 16 H 4.485791 4.699508 4.335884 3.512003 3.731385 11 12 13 14 15 11 H 0.000000 12 C 2.142711 0.000000 13 H 2.558086 1.091868 0.000000 14 C 3.226935 1.333503 2.093121 0.000000 15 H 3.544475 2.118198 3.076377 1.088506 0.000000 16 H 4.139885 2.118892 2.436456 1.086841 1.849567 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 2.999267 -0.203141 0.150333 2 1 0 3.037196 -1.289342 0.210118 3 1 0 3.922426 0.326741 0.369935 4 6 0 1.879463 0.440931 -0.180490 5 1 0 1.890341 1.531810 -0.225682 6 6 0 0.560286 -0.212109 -0.490194 7 1 0 0.673230 -1.304079 -0.470534 8 1 0 0.243754 0.053663 -1.509282 9 6 0 -0.560285 0.212108 0.490192 10 1 0 -0.673229 1.304079 0.470533 11 1 0 -0.243753 -0.053663 1.509280 12 6 0 -1.879463 -0.440931 0.180488 13 1 0 -1.890340 -1.531810 0.225677 14 6 0 -2.999267 0.203141 -0.150330 15 1 0 -3.037198 1.289342 -0.210112 16 1 0 -3.922427 -0.326741 -0.369931 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2777884 1.3346982 1.3142985 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 211.4834127653 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\sh2313\Year 3 computational\Transition\react_anti_cis_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003108 0.000032 -0.000076 Ang= 0.36 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.611711664 A.U. after 7 cycles NFock= 7 Conv=0.75D-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 -0.000013836 0.000014690 0.000008530 2 1 0.000002757 -0.000004369 -0.000005494 3 1 0.000008470 -0.000006287 -0.000004484 4 6 0.000019013 -0.000006656 0.000029443 5 1 -0.000008115 0.000003069 -0.000009779 6 6 -0.000012014 -0.000012456 -0.000033732 7 1 0.000001923 0.000005380 0.000005662 8 1 -0.000006981 0.000000437 0.000002529 9 6 0.000012006 0.000012480 0.000033683 10 1 -0.000001910 -0.000005359 -0.000005652 11 1 0.000006961 -0.000000456 -0.000002547 12 6 -0.000019021 0.000006647 -0.000029364 13 1 0.000008105 -0.000003077 0.000009767 14 6 0.000013850 -0.000014698 -0.000008498 15 1 -0.000002751 0.000004369 0.000005483 16 1 -0.000008455 0.000006286 0.000004453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033732 RMS 0.000012357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014680 RMS 0.000006148 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.25D-07 DEPred=-7.07D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.89D-02 DXMaxT set to 3.37D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00235 0.00648 0.01705 0.01768 Eigenvalues --- 0.03140 0.03198 0.03198 0.03347 0.04028 Eigenvalues --- 0.04033 0.04845 0.05392 0.09219 0.09336 Eigenvalues --- 0.12841 0.12930 0.14609 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16095 0.21597 0.21944 Eigenvalues --- 0.22000 0.22049 0.27262 0.30164 0.31462 Eigenvalues --- 0.35055 0.35331 0.35416 0.35425 0.36367 Eigenvalues --- 0.36424 0.36648 0.36709 0.36807 0.37856 Eigenvalues --- 0.62898 0.68106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.92883661D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90151 0.19831 -0.13050 0.02676 0.00392 Iteration 1 RMS(Cart)= 0.00007540 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R2 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R3 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R5 2.84252 0.00001 0.00005 0.00002 0.00006 2.84258 R6 2.07487 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R7 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07814 R8 2.92560 0.00000 0.00003 0.00000 0.00003 2.92563 R9 2.07487 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R10 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07814 R11 2.84252 0.00001 0.00005 0.00002 0.00006 2.84258 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R13 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R14 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R15 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 A1 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03283 A2 2.12334 0.00000 0.00004 -0.00006 -0.00003 2.12332 A3 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A4 2.07654 0.00001 0.00007 0.00002 0.00009 2.07662 A5 2.18688 0.00000 -0.00003 0.00002 -0.00001 2.18688 A6 2.01969 -0.00001 -0.00004 -0.00004 -0.00008 2.01961 A7 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91543 A8 1.91591 0.00001 0.00001 0.00007 0.00008 1.91599 A9 1.96647 -0.00001 -0.00009 0.00000 -0.00009 1.96638 A10 1.86142 0.00000 0.00008 0.00000 0.00008 1.86150 A11 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A12 1.88838 0.00000 0.00001 -0.00002 -0.00002 1.88837 A13 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A14 1.88838 0.00000 0.00001 -0.00002 -0.00002 1.88837 A15 1.96647 -0.00001 -0.00009 0.00000 -0.00009 1.96638 A16 1.86142 0.00000 0.00008 0.00000 0.00008 1.86150 A17 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91543 A18 1.91591 0.00001 0.00001 0.00007 0.00008 1.91599 A19 2.01969 -0.00001 -0.00004 -0.00004 -0.00008 2.01961 A20 2.18688 0.00000 -0.00003 0.00002 -0.00001 2.18688 A21 2.07654 0.00001 0.00007 0.00002 0.00009 2.07662 A22 2.12334 0.00000 0.00004 -0.00006 -0.00003 2.12332 A23 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A24 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03283 D1 3.13991 0.00001 0.00015 0.00010 0.00025 3.14016 D2 0.01225 0.00000 -0.00001 0.00005 0.00004 0.01229 D3 -0.00661 0.00000 -0.00001 0.00001 0.00000 -0.00661 D4 -3.13427 -0.00001 -0.00017 -0.00004 -0.00021 -3.13447 D5 -0.06726 0.00001 -0.00004 0.00008 0.00005 -0.06721 D6 -2.10772 0.00000 -0.00015 0.00006 -0.00008 -2.10780 D7 2.06972 0.00000 -0.00010 0.00004 -0.00006 2.06966 D8 3.08786 0.00000 -0.00019 0.00004 -0.00015 3.08771 D9 1.04740 -0.00001 -0.00030 0.00002 -0.00028 1.04712 D10 -1.05834 0.00000 -0.00026 0.00000 -0.00026 -1.05860 D11 1.00328 0.00001 0.00006 0.00005 0.00011 1.00339 D12 -1.02015 0.00000 -0.00004 0.00007 0.00003 -1.02012 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11816 0.00000 -0.00010 0.00002 -0.00008 1.11809 D16 -1.00328 -0.00001 -0.00006 -0.00005 -0.00011 -1.00339 D17 -1.11816 0.00000 0.00010 -0.00002 0.00008 -1.11809 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02015 0.00000 0.00004 -0.00008 -0.00003 1.02012 D20 1.05834 0.00000 0.00026 0.00000 0.00026 1.05860 D21 -2.06973 0.00000 0.00010 -0.00004 0.00006 -2.06967 D22 -3.08787 0.00000 0.00019 -0.00004 0.00015 -3.08771 D23 0.06725 -0.00001 0.00004 -0.00008 -0.00004 0.06721 D24 -1.04740 0.00001 0.00030 -0.00002 0.00028 -1.04712 D25 2.10772 0.00000 0.00015 -0.00006 0.00008 2.10780 D26 -0.01225 0.00000 0.00001 -0.00005 -0.00004 -0.01229 D27 3.13427 0.00001 0.00017 0.00004 0.00020 3.13447 D28 -3.13991 -0.00001 -0.00015 -0.00010 -0.00025 -3.14016 D29 0.00661 0.00000 0.00001 -0.00001 0.00000 0.00661 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000211 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-1.471058D-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) 1.0868 -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) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5482 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -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) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4755 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6586 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8653 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9769 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2991 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7196 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7473 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7736 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6706 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6517 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.611 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1964 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.611 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1964 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6706 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6517 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7473 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7736 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7196 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2992 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9769 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6586 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8653 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4755 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9034 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.7017 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3785 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.5803 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -3.8535 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -120.7636 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.5863 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 176.9216 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 60.0116 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6386 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.4836 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.4503 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 64.0661 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.4836 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -64.0661 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.4503 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6384 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5865 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.9217 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.8533 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -60.0117 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.7633 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.7017 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.5803 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9035 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3785 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998423 -0.225201 0.135014 2 1 0 3.032053 -1.313040 0.117113 3 1 0 3.923639 0.284005 0.391743 4 6 0 1.881219 0.445259 -0.148834 5 1 0 1.896413 1.536530 -0.116051 6 6 0 0.559515 -0.178793 -0.504169 7 1 0 0.668142 -1.269819 -0.562515 8 1 0 0.244177 0.160286 -1.501643 9 6 0 -0.559507 0.178791 0.504155 10 1 0 -0.668134 1.269817 0.562501 11 1 0 -0.244169 -0.160289 1.501629 12 6 0 -1.881212 -0.445262 0.148820 13 1 0 -1.896405 -1.536532 0.116034 14 6 0 -2.998417 0.225199 -0.135024 15 1 0 -3.032047 1.313038 -0.117120 16 1 0 -3.923632 -0.284007 -0.391752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088506 0.000000 3 H 1.086841 1.849567 0.000000 4 C 1.333503 2.118198 2.118892 0.000000 5 H 2.093121 3.076377 2.436456 1.091868 0.000000 6 C 2.521702 2.790332 3.512003 1.504196 2.209132 7 H 2.647260 2.460049 3.731386 2.141071 3.095735 8 H 3.226936 3.544477 4.139886 2.142711 2.558084 9 C 3.599770 3.908282 4.485789 2.540580 2.873962 10 H 3.982645 4.534413 4.699506 2.772200 2.666171 11 H 3.519412 3.738897 4.335881 2.758259 3.174614 12 C 4.884614 4.989410 5.855521 3.877823 4.274120 13 H 5.067474 4.933523 6.104365 4.274119 4.887028 14 C 6.019790 6.228669 6.942319 4.884615 5.067475 15 H 6.228670 6.612448 7.049781 4.989412 4.933525 16 H 6.942319 7.049781 7.906716 5.855522 6.104367 6 7 8 9 10 6 C 0.000000 7 H 1.097972 0.000000 8 H 1.099712 1.762643 0.000000 9 C 1.548159 2.177930 2.160898 0.000000 10 H 2.177930 3.082377 2.514769 1.097972 0.000000 11 H 2.160898 2.514769 3.059558 1.099712 1.762642 12 C 2.540580 2.772200 2.758259 1.504196 2.141071 13 H 2.873961 2.666170 3.174612 2.209132 3.095735 14 C 3.599772 3.982647 3.519414 2.521702 2.647260 15 H 3.908285 4.534416 3.738902 2.790332 2.460049 16 H 4.485791 4.699508 4.335884 3.512003 3.731385 11 12 13 14 15 11 H 0.000000 12 C 2.142711 0.000000 13 H 2.558086 1.091868 0.000000 14 C 3.226935 1.333503 2.093121 0.000000 15 H 3.544475 2.118198 3.076377 1.088506 0.000000 16 H 4.139885 2.118892 2.436456 1.086841 1.849567 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 2.999267 -0.203141 0.150333 2 1 0 3.037196 -1.289342 0.210118 3 1 0 3.922426 0.326741 0.369935 4 6 0 1.879463 0.440931 -0.180490 5 1 0 1.890341 1.531810 -0.225682 6 6 0 0.560286 -0.212109 -0.490194 7 1 0 0.673230 -1.304079 -0.470534 8 1 0 0.243754 0.053663 -1.509282 9 6 0 -0.560285 0.212108 0.490192 10 1 0 -0.673229 1.304079 0.470533 11 1 0 -0.243753 -0.053663 1.509280 12 6 0 -1.879463 -0.440931 0.180488 13 1 0 -1.890340 -1.531810 0.225677 14 6 0 -2.999267 0.203141 -0.150330 15 1 0 -3.037198 1.289342 -0.210112 16 1 0 -3.922427 -0.326741 -0.369931 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2777884 1.3346982 1.3142985 ********************************************************************** 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 -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45810 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35061 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02741 0.10996 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15083 0.15794 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37521 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60563 0.60757 Alpha virt. eigenvalues -- 0.65083 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74652 0.76286 0.79369 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87553 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95924 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17504 1.18907 1.30463 1.30963 1.33676 Alpha virt. eigenvalues -- 1.37829 1.47355 1.48767 1.60923 1.62169 Alpha virt. eigenvalues -- 1.67720 1.71129 1.75442 1.85541 1.90203 Alpha virt. eigenvalues -- 1.91171 1.94113 1.98929 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08911 2.13624 2.20153 2.23354 2.25379 Alpha virt. eigenvalues -- 2.34891 2.35734 2.41828 2.46362 2.51936 Alpha virt. eigenvalues -- 2.59873 2.61719 2.78460 2.78808 2.85135 Alpha virt. eigenvalues -- 2.93633 4.10562 4.12833 4.18608 4.32156 Alpha virt. eigenvalues -- 4.39385 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007048 0.368720 0.365375 0.685003 -0.047491 -0.032352 2 H 0.368720 0.574892 -0.043779 -0.035268 0.006120 -0.012404 3 H 0.365375 -0.043779 0.568447 -0.024693 -0.008205 0.004904 4 C 0.685003 -0.035268 -0.024693 4.770345 0.367102 0.388350 5 H -0.047491 0.006120 -0.008205 0.367102 0.610168 -0.056902 6 C -0.032352 -0.012404 0.004904 0.388350 -0.056902 5.054555 7 H -0.006769 0.007085 0.000054 -0.037931 0.005400 0.367800 8 H 0.000818 0.000154 -0.000207 -0.032398 -0.001956 0.363114 9 C -0.001593 0.000191 -0.000103 -0.041027 -0.002107 0.351914 10 H 0.000082 0.000020 0.000005 -0.002063 0.004042 -0.038444 11 H 0.001650 0.000066 -0.000051 0.000499 -0.000168 -0.043985 12 C -0.000045 -0.000008 0.000002 0.003959 0.000030 -0.041027 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002107 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001593 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.006769 0.000818 -0.001593 0.000082 0.001650 -0.000045 2 H 0.007085 0.000154 0.000191 0.000020 0.000066 -0.000008 3 H 0.000054 -0.000207 -0.000103 0.000005 -0.000051 0.000002 4 C -0.037931 -0.032398 -0.041027 -0.002063 0.000499 0.003959 5 H 0.005400 -0.001956 -0.002107 0.004042 -0.000168 0.000030 6 C 0.367800 0.363114 0.351914 -0.038444 -0.043985 -0.041027 7 H 0.597681 -0.035502 -0.038444 0.005349 -0.004589 -0.002063 8 H -0.035502 0.596248 -0.043985 -0.004589 0.006297 0.000499 9 C -0.038444 -0.043985 5.054555 0.367800 0.363114 0.388350 10 H 0.005349 -0.004589 0.367800 0.597681 -0.035502 -0.037931 11 H -0.004589 0.006297 0.363114 -0.035502 0.596248 -0.032398 12 C -0.002063 0.000499 0.388350 -0.037931 -0.032398 4.770345 13 H 0.004042 -0.000168 -0.056902 0.005400 -0.001956 0.367102 14 C 0.000082 0.001650 -0.032352 -0.006769 0.000818 0.685003 15 H 0.000020 0.000066 -0.012404 0.007085 0.000154 -0.035268 16 H 0.000005 -0.000051 0.004904 0.000054 -0.000207 -0.024693 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 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001593 0.000191 -0.000103 7 H 0.004042 0.000082 0.000020 0.000005 8 H -0.000168 0.001650 0.000066 -0.000051 9 C -0.056902 -0.032352 -0.012404 0.004904 10 H 0.005400 -0.006769 0.007085 0.000054 11 H -0.001956 0.000818 0.000154 -0.000207 12 C 0.367102 0.685003 -0.035268 -0.024693 13 H 0.610168 -0.047491 0.006120 -0.008205 14 C -0.047491 5.007048 0.368720 0.365375 15 H 0.006120 0.368720 0.574892 -0.043779 16 H -0.008205 0.365375 -0.043779 0.568447 Mulliken charges: 1 1 C -0.340444 2 H 0.134211 3 H 0.138251 4 C -0.041857 5 H 0.123963 6 C -0.301911 7 H 0.137778 8 H 0.150010 9 C -0.301911 10 H 0.137778 11 H 0.150010 12 C -0.041857 13 H 0.123963 14 C -0.340444 15 H 0.134211 16 H 0.138251 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067983 4 C 0.082106 6 C -0.014123 9 C -0.014122 12 C 0.082106 14 C -0.067983 Electronic spatial extent (au): = 926.3092 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3825 YY= -35.8018 ZZ= -40.5338 XY= 0.1568 XZ= 1.1416 YZ= -0.4386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1431 YY= 2.4375 ZZ= -2.2944 XY= 0.1568 XZ= 1.1416 YZ= -0.4386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5838 YYYY= -100.4454 ZZZZ= -83.7552 XXXY= 8.2900 XXXZ= 27.2985 YYYX= -1.2009 YYYZ= -0.9521 ZZZX= -0.3432 ZZZY= -0.9018 XXYY= -187.1113 XXZZ= -215.9196 YYZZ= -33.4063 XXYZ= -0.2067 YYXZ= 0.4440 ZZXY= 0.0971 N-N= 2.114834127653D+02 E-N=-9.649333792189D+02 KE= 2.322230584263D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RB3LYP|6-31G(d)|C6H10|SH2313|12-Oc t-2015|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,2.9984232997,-0.2252007776,0.1350139436 |H,3.0320531288,-1.3130400871,0.1171134497|H,3.923638507,0.2840048068, 0.3917434538|C,1.8812191679,0.4452594147,-0.1488338848|H,1.8964130176, 1.5365298048,-0.1160507527|C,0.5595152698,-0.1787932066,-0.5041694416| H,0.6681416006,-1.2698192153,-0.5625152721|H,0.2441772387,0.1602861971 ,-1.5016432852|C,-0.5595074967,0.1787907932,0.504155279|H,-0.668133840 7,1.2698167684,0.562501206|H,-0.2441694195,-0.1602886047,1.5016291403| C,-1.8812115431,-0.4452615166,0.148819602|H,-1.8964047873,-1.536531824 3,0.1160336259|C,-2.9984167256,0.2251987978,-0.1350238827|H,-3.0320472 752,1.3130380271,-0.1171199411|H,-3.9236323122,-0.2840066276,-0.391752 3601||Version=EM64W-G09RevD.01|State=1-A|HF=-234.6117117|RMSD=7.526e-0 09|RMSF=1.236e-005|Dipole=0.,0.,0.0000003|Quadrupole=-0.105687,1.84029 8,-1.734611,0.0634065,0.8543869,-0.0757112|PG=C01 [X(C6H10)]||@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 2 minutes 8.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 15:19:46 2015.