Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5316. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\an ti_2B3LYP.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- anti_2B3LYP ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.87026 -0.45407 0.16925 H 1.89032 -1.53081 0.16633 C 2.95638 0.21881 -0.1467 H 3.87302 -0.27492 -0.40773 H 2.97507 1.29326 -0.15474 C 0.54397 0.17004 0.52733 H 0.21024 -0.19684 1.49298 H 0.64956 1.24707 0.60198 C -0.54395 -0.16993 -0.52724 H -0.64949 -1.24697 -0.60192 H -0.21027 0.19699 -1.49288 C -1.87024 0.45409 -0.16908 H -1.89016 1.53083 -0.16514 C -2.95642 -0.21892 0.1464 H -2.9752 -1.29338 0.15369 H -3.87306 0.2747 0.40767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 estimate D2E/DX2 ! ! R2 R(1,3) 1.3161 estimate D2E/DX2 ! ! R3 R(1,6) 1.5089 estimate D2E/DX2 ! ! R4 R(3,4) 1.0734 estimate D2E/DX2 ! ! R5 R(3,5) 1.0746 estimate D2E/DX2 ! ! R6 R(6,7) 1.0856 estimate D2E/DX2 ! ! R7 R(6,8) 1.0848 estimate D2E/DX2 ! ! R8 R(6,9) 1.5528 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) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6789 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.5031 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.8103 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.8666 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.8239 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.3092 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.9698 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.9647 estimate D2E/DX2 ! ! A9 A(1,6,9) 111.352 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7138 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3447 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4092 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4082 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3458 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.351 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7137 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9647 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9708 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5069 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8076 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6772 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8236 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8667 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.1668 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.9849 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.1072 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 1.0747 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 55.7993 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 174.2517 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -64.3066 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -125.2207 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -6.7683 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 114.6734 estimate D2E/DX2 ! ! D11 D(1,6,9,10) 58.232 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -58.942 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 179.9955 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -62.8291 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 179.9968 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.9343 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 179.9968 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 62.8227 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.2398 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.2486 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6983 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -174.3116 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.7415 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -55.8587 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 125.1945 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.0918 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.0979 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9979 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1918 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 1.870261 -0.454070 0.169247 2 1 0 1.890321 -1.530814 0.166334 3 6 0 2.956376 0.218806 -0.146697 4 1 0 3.873020 -0.274922 -0.407732 5 1 0 2.975073 1.293261 -0.154737 6 6 0 0.543971 0.170040 0.527328 7 1 0 0.210244 -0.196845 1.492981 8 1 0 0.649563 1.247068 0.601982 9 6 0 -0.543951 -0.169933 -0.527238 10 1 0 -0.649490 -1.246967 -0.601920 11 1 0 -0.210272 0.196991 -1.492876 12 6 0 -1.870243 0.454090 -0.169082 13 1 0 -1.890163 1.530826 -0.165136 14 6 0 -2.956420 -0.218920 0.146400 15 1 0 -2.975202 -1.293378 0.153687 16 1 0 -3.873056 0.274700 0.407667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076935 0.000000 3 C 1.316141 2.072591 0.000000 4 H 2.091899 2.416177 1.073379 0.000000 5 H 2.092544 3.042232 1.074648 1.824696 0.000000 6 C 1.508901 2.199064 2.505272 3.486387 2.763529 7 H 2.138713 2.522325 3.225298 4.127315 3.546783 8 H 2.138045 3.073418 2.634242 3.704950 2.445967 9 C 2.528685 2.873800 3.542346 4.419835 3.829259 10 H 2.751823 2.668600 3.918927 4.629868 4.448616 11 H 2.741378 3.186029 3.440978 4.251295 3.624754 12 C 3.864013 4.265465 4.832402 5.794263 4.917469 13 H 4.265257 4.876021 5.021023 6.044324 4.871043 14 C 4.832460 5.021191 5.936216 6.852112 6.128620 15 H 4.917641 4.871329 6.128665 6.946264 6.495505 16 H 5.794276 6.044389 6.852122 7.808242 6.946267 6 7 8 9 10 6 C 0.000000 7 H 1.085571 0.000000 8 H 1.084763 1.752645 0.000000 9 C 1.552825 2.156576 2.169678 0.000000 10 H 2.169668 2.496098 3.058942 1.084767 0.000000 11 H 2.156579 3.040934 2.496079 1.085556 1.752635 12 C 2.528656 2.741276 2.751868 1.508884 2.138032 13 H 2.873369 3.185264 2.668182 2.199087 3.073465 14 C 3.542475 3.441152 3.919156 2.505233 2.634158 15 H 3.829592 3.625349 4.449017 2.763470 2.445819 16 H 4.419886 4.251305 4.630047 3.486357 3.704877 11 12 13 14 15 11 H 0.000000 12 C 2.138700 0.000000 13 H 2.522706 1.076928 0.000000 14 C 3.225142 1.316150 2.072576 0.000000 15 H 3.546436 2.092548 3.042217 1.074647 0.000000 16 H 4.127238 2.091908 2.416158 1.073379 1.824697 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 -1.870261 0.454070 0.169247 2 1 0 -1.890321 1.530814 0.166334 3 6 0 -2.956376 -0.218806 -0.146697 4 1 0 -3.873020 0.274922 -0.407732 5 1 0 -2.975073 -1.293261 -0.154737 6 6 0 -0.543971 -0.170040 0.527328 7 1 0 -0.210244 0.196845 1.492981 8 1 0 -0.649563 -1.247068 0.601982 9 6 0 0.543951 0.169933 -0.527238 10 1 0 0.649490 1.246967 -0.601920 11 1 0 0.210272 -0.196991 -1.492876 12 6 0 1.870243 -0.454090 -0.169082 13 1 0 1.890163 -1.530826 -0.165136 14 6 0 2.956420 0.218920 0.146400 15 1 0 2.975202 1.293378 0.153687 16 1 0 3.873056 -0.274700 0.407667 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9070896 1.3638035 1.3465684 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 213.0939402943 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609549455 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81016 -0.77125 -0.71179 -0.63159 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47882 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40159 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32614 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03336 0.11079 0.11818 0.13257 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24099 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50991 0.53036 Alpha virt. eigenvalues -- 0.53215 0.54912 0.58119 0.60416 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68469 0.69643 0.70105 Alpha virt. eigenvalues -- 0.75213 0.76893 0.79561 0.84320 0.85744 Alpha virt. eigenvalues -- 0.87449 0.88791 0.90953 0.91331 0.94481 Alpha virt. eigenvalues -- 0.94558 0.96767 0.97902 1.00197 1.11372 Alpha virt. eigenvalues -- 1.18439 1.19744 1.31238 1.32491 1.34801 Alpha virt. eigenvalues -- 1.37442 1.47136 1.49152 1.60036 1.61921 Alpha virt. eigenvalues -- 1.68262 1.71866 1.75975 1.84564 1.91065 Alpha virt. eigenvalues -- 1.92665 1.95281 2.00600 2.00714 2.02947 Alpha virt. eigenvalues -- 2.10830 2.14555 2.21389 2.25219 2.26407 Alpha virt. eigenvalues -- 2.37022 2.38052 2.43404 2.47893 2.51602 Alpha virt. eigenvalues -- 2.61160 2.64060 2.79180 2.80634 2.87305 Alpha virt. eigenvalues -- 2.94871 4.11922 4.14380 4.19009 4.33364 Alpha virt. eigenvalues -- 4.40022 4.51779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.758302 0.368938 0.696105 -0.024940 -0.035489 0.389228 2 H 0.368938 0.610590 -0.049094 -0.008986 0.006652 -0.057387 3 C 0.696105 -0.049094 4.993755 0.366700 0.370517 -0.032577 4 H -0.024940 -0.008986 0.366700 0.570548 -0.045748 0.005339 5 H -0.035489 0.006652 0.370517 -0.045748 0.575949 -0.013611 6 C 0.389228 -0.057387 -0.032577 0.005339 -0.013611 5.051629 7 H -0.031325 -0.002381 0.001488 -0.000224 0.000174 0.364679 8 H -0.037340 0.005550 -0.007220 0.000047 0.007240 0.369320 9 C -0.043169 -0.001888 -0.002430 -0.000113 0.000233 0.355112 10 H -0.002160 0.003952 0.000078 0.000005 0.000025 -0.038302 11 H 0.000363 -0.000183 0.002028 -0.000066 0.000100 -0.043129 12 C 0.004243 0.000007 -0.000024 0.000002 -0.000013 -0.043164 13 H 0.000008 0.000006 0.000001 0.000000 0.000000 -0.001892 14 C -0.000024 0.000001 -0.000002 0.000000 0.000000 -0.002427 15 H -0.000013 0.000000 0.000000 0.000000 0.000000 0.000233 16 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000113 7 8 9 10 11 12 1 C -0.031325 -0.037340 -0.043169 -0.002160 0.000363 0.004243 2 H -0.002381 0.005550 -0.001888 0.003952 -0.000183 0.000007 3 C 0.001488 -0.007220 -0.002430 0.000078 0.002028 -0.000024 4 H -0.000224 0.000047 -0.000113 0.000005 -0.000066 0.000002 5 H 0.000174 0.007240 0.000233 0.000025 0.000100 -0.000013 6 C 0.364679 0.369320 0.355112 -0.038302 -0.043129 -0.043164 7 H 0.592132 -0.035781 -0.043132 -0.004713 0.006383 0.000365 8 H -0.035781 0.594864 -0.038299 0.005536 -0.004714 -0.002164 9 C -0.043132 -0.038299 5.051628 0.369318 0.364677 0.389224 10 H -0.004713 0.005536 0.369318 0.594867 -0.035778 -0.037340 11 H 0.006383 -0.004714 0.364677 -0.035778 0.592128 -0.031334 12 C 0.000365 -0.002164 0.389224 -0.037340 -0.031334 4.758307 13 H -0.000183 0.003955 -0.057393 0.005550 -0.002373 0.368937 14 C 0.002027 0.000078 -0.032574 -0.007221 0.001484 0.696099 15 H 0.000100 0.000025 -0.013614 0.007242 0.000174 -0.035486 16 H -0.000066 0.000005 0.005340 0.000047 -0.000224 -0.024941 13 14 15 16 1 C 0.000008 -0.000024 -0.000013 0.000002 2 H 0.000006 0.000001 0.000000 0.000000 3 C 0.000001 -0.000002 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.001892 -0.002427 0.000233 -0.000113 7 H -0.000183 0.002027 0.000100 -0.000066 8 H 0.003955 0.000078 0.000025 0.000005 9 C -0.057393 -0.032574 -0.013614 0.005340 10 H 0.005550 -0.007221 0.007242 0.000047 11 H -0.002373 0.001484 0.000174 -0.000224 12 C 0.368937 0.696099 -0.035486 -0.024941 13 H 0.610595 -0.049094 0.006652 -0.008986 14 C -0.049094 4.993767 0.370517 0.366700 15 H 0.006652 0.370517 0.575947 -0.045748 16 H -0.008986 0.366700 -0.045748 0.570553 Mulliken charges: 1 1 C -0.042729 2 H 0.124224 3 C -0.339324 4 H 0.137435 5 H 0.133971 6 C -0.302941 7 H 0.150458 8 H 0.138896 9 C -0.302921 10 H 0.138893 11 H 0.150465 12 C -0.042719 13 H 0.124219 14 C -0.339330 15 H 0.133971 16 H 0.137432 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081495 3 C -0.067918 6 C -0.013587 9 C -0.013563 12 C 0.081500 14 C -0.067927 Electronic spatial extent (au): = 908.2211 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0002 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4338 YY= -35.6272 ZZ= -40.3326 XY= -0.1196 XZ= 1.2065 YZ= 0.2623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3026 YY= 2.5040 ZZ= -2.2014 XY= -0.1196 XZ= 1.2065 YZ= 0.2623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= 0.0001 ZZZ= 0.0007 XYY= -0.0002 XXY= 0.0023 XXZ= -0.0002 XZZ= -0.0007 YZZ= 0.0000 YYZ= 0.0008 XYZ= -0.0046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1015.0038 YYYY= -98.7777 ZZZZ= -86.3205 XXXY= -6.3032 XXXZ= 27.8140 YYYX= 0.9413 YYYZ= 0.2347 ZZZX= -0.1010 ZZZY= 1.1439 XXYY= -182.6435 XXZZ= -209.6717 YYZZ= -33.1640 XXYZ= -1.1566 YYXZ= 0.2600 ZZXY= -0.1614 N-N= 2.130939402943D+02 E-N=-9.683883699914D+02 KE= 2.325012363453D+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 -0.019020330 0.001570665 0.007196207 2 1 0.000419546 -0.010241372 -0.000318799 3 6 0.010357971 0.004738442 -0.002957201 4 1 0.008665693 -0.004423006 -0.002532112 5 1 0.000127861 0.010015840 0.000019143 6 6 0.003608926 -0.008508880 -0.012499717 7 1 -0.002844122 -0.002108347 0.007747963 8 1 0.000981499 0.008113441 0.001371205 9 6 -0.003606223 0.008504982 0.012498353 10 1 -0.000983335 -0.008110240 -0.001374999 11 1 0.002851234 0.002112950 -0.007756772 12 6 0.019010637 -0.001583800 -0.007147857 13 1 -0.000418587 0.010246247 0.000305995 14 6 -0.010356352 -0.004732376 0.002938750 15 1 -0.000129236 -0.010016421 -0.000026412 16 1 -0.008665183 0.004421876 0.002536251 ------------------------------------------------------------------- Cartesian Forces: Max 0.019020330 RMS 0.007197926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022400801 RMS 0.005333307 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 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09093 0.09093 Eigenvalues --- 0.12676 0.12676 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27412 0.31461 0.31463 Eigenvalues --- 0.35330 0.35331 0.35424 0.35425 0.36367 Eigenvalues --- 0.36368 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62900 0.62903 RFO step: Lambda=-4.26600263D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02353543 RMS(Int)= 0.00008634 Iteration 2 RMS(Cart)= 0.00008889 RMS(Int)= 0.00001699 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03511 0.01025 0.00000 0.02786 0.02786 2.06297 R2 2.48715 0.02240 0.00000 0.03537 0.03537 2.52252 R3 2.85141 -0.00053 0.00000 -0.00167 -0.00167 2.84974 R4 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R5 2.03079 0.01002 0.00000 0.02701 0.02701 2.05780 R6 2.05143 0.00848 0.00000 0.02371 0.02371 2.07514 R7 2.04991 0.00824 0.00000 0.02300 0.02300 2.07290 R8 2.93441 0.00007 0.00000 0.00026 0.00026 2.93467 R9 2.04991 0.00824 0.00000 0.02299 0.02299 2.07290 R10 2.05140 0.00849 0.00000 0.02374 0.02374 2.07515 R11 2.85138 -0.00052 0.00000 -0.00164 -0.00164 2.84974 R12 2.03510 0.01025 0.00000 0.02787 0.02787 2.06297 R13 2.48716 0.02239 0.00000 0.03536 0.03536 2.52252 R14 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 R15 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 A1 2.08879 -0.00109 0.00000 -0.00536 -0.00536 2.08343 A2 2.01591 -0.00048 0.00000 -0.00166 -0.00166 2.01425 A3 2.17835 0.00157 0.00000 0.00697 0.00697 2.18532 A4 2.12697 0.00035 0.00000 0.00215 0.00215 2.12912 A5 2.12623 -0.00025 0.00000 -0.00151 -0.00151 2.12472 A6 2.02998 -0.00011 0.00000 -0.00064 -0.00064 2.02934 A7 1.91933 -0.00055 0.00000 -0.00055 -0.00055 1.91878 A8 1.91925 -0.00119 0.00000 -0.00424 -0.00431 1.91494 A9 1.94346 0.00304 0.00000 0.01628 0.01624 1.95970 A10 1.87996 -0.00007 0.00000 -0.00958 -0.00960 1.87036 A11 1.89097 -0.00107 0.00000 -0.00499 -0.00501 1.88596 A12 1.90955 -0.00025 0.00000 0.00224 0.00221 1.91176 A13 1.90953 -0.00025 0.00000 0.00226 0.00223 1.91177 A14 1.89099 -0.00107 0.00000 -0.00501 -0.00503 1.88596 A15 1.94344 0.00304 0.00000 0.01628 0.01625 1.95969 A16 1.87996 -0.00007 0.00000 -0.00959 -0.00961 1.87035 A17 1.91925 -0.00119 0.00000 -0.00425 -0.00432 1.91493 A18 1.91935 -0.00055 0.00000 -0.00053 -0.00053 1.91882 A19 2.01598 -0.00049 0.00000 -0.00172 -0.00172 2.01426 A20 2.17830 0.00158 0.00000 0.00701 0.00701 2.18532 A21 2.08876 -0.00108 0.00000 -0.00534 -0.00534 2.08342 A22 2.12622 -0.00025 0.00000 -0.00150 -0.00150 2.12472 A23 2.12697 0.00035 0.00000 0.00215 0.00215 2.12912 A24 2.02998 -0.00011 0.00000 -0.00064 -0.00064 2.02934 D1 -0.00291 0.00002 0.00000 -0.00015 -0.00015 -0.00306 D2 -3.14133 0.00003 0.00000 0.00007 0.00008 -3.14125 D3 -3.12601 0.00009 0.00000 0.00331 0.00331 -3.12270 D4 0.01876 0.00010 0.00000 0.00354 0.00353 0.02229 D5 0.97388 0.00062 0.00000 0.01860 0.01860 0.99248 D6 3.04127 -0.00053 0.00000 0.00392 0.00394 3.04520 D7 -1.12236 0.00036 0.00000 0.01468 0.01467 -1.10769 D8 -2.18551 0.00054 0.00000 0.01522 0.01523 -2.17029 D9 -0.11813 -0.00060 0.00000 0.00055 0.00056 -0.11757 D10 2.00143 0.00029 0.00000 0.01131 0.01129 2.01272 D11 1.01634 -0.00032 0.00000 -0.00686 -0.00689 1.00945 D12 -1.02873 0.00050 0.00000 0.00620 0.00618 -1.02255 D13 3.14151 0.00000 0.00000 0.00001 0.00001 3.14152 D14 -1.09657 -0.00083 0.00000 -0.01304 -0.01305 -1.10963 D15 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D16 1.02860 -0.00050 0.00000 -0.00617 -0.00615 1.02245 D17 3.14154 0.00000 0.00000 0.00001 0.00001 3.14154 D18 1.09646 0.00083 0.00000 0.01307 0.01308 1.10954 D19 -1.01648 0.00032 0.00000 0.00687 0.00691 -1.00957 D20 1.12135 -0.00036 0.00000 -0.01421 -0.01420 1.10715 D21 -2.00186 -0.00030 0.00000 -0.01142 -0.01140 -2.01326 D22 -3.04231 0.00053 0.00000 -0.00343 -0.00344 -3.04575 D23 0.11766 0.00060 0.00000 -0.00063 -0.00064 0.11702 D24 -0.97492 -0.00061 0.00000 -0.01811 -0.01812 -0.99303 D25 2.18506 -0.00055 0.00000 -0.01532 -0.01532 2.16974 D26 -0.01906 -0.00009 0.00000 -0.00324 -0.00324 -0.02230 D27 3.12585 -0.00009 0.00000 -0.00306 -0.00306 3.12279 D28 -3.14156 -0.00004 0.00000 -0.00038 -0.00039 3.14124 D29 0.00335 -0.00003 0.00000 -0.00020 -0.00020 0.00314 Item Value Threshold Converged? Maximum Force 0.022401 0.000450 NO RMS Force 0.005333 0.000300 NO Maximum Displacement 0.078256 0.001800 NO RMS Displacement 0.023501 0.001200 NO Predicted change in Energy=-2.159881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879431 -0.452375 0.168072 2 1 0 1.898226 -1.543857 0.159857 3 6 0 2.986710 0.223885 -0.145703 4 1 0 3.914360 -0.279550 -0.408445 5 1 0 3.011285 1.312544 -0.149527 6 6 0 0.551342 0.169248 0.520051 7 1 0 0.216624 -0.192985 1.501180 8 1 0 0.661115 1.257948 0.597139 9 6 0 -0.551281 -0.169177 -0.519843 10 1 0 -0.661020 -1.257877 -0.596970 11 1 0 -0.216574 0.193090 -1.500967 12 6 0 -1.879385 0.452371 -0.167802 13 1 0 -1.898103 1.543850 -0.159014 14 6 0 -2.986783 -0.223966 0.145398 15 1 0 -3.011448 -1.312624 0.148637 16 1 0 -3.914467 0.279406 0.408144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091675 0.000000 3 C 1.334859 2.098351 0.000000 4 H 2.122069 2.446679 1.087665 0.000000 5 H 2.120590 3.081177 1.088943 1.848607 0.000000 6 C 1.508020 2.208748 2.525317 3.517586 2.794061 7 H 2.146948 2.540037 3.249520 4.162621 3.577930 8 H 2.143268 3.093828 2.651319 3.736135 2.466534 9 C 2.542005 2.889952 3.579365 4.468394 3.876146 10 H 2.772727 2.684085 3.962978 4.682603 4.504786 11 H 2.756003 3.201203 3.478321 4.299024 3.674050 12 C 3.880731 4.285164 4.871506 5.844750 4.965771 13 H 4.285051 4.903848 5.060028 6.096862 4.914843 14 C 4.871624 5.060201 5.997327 6.923555 6.198764 15 H 4.965994 4.915128 6.198822 7.024557 6.576756 16 H 5.844860 6.096994 6.923588 7.891121 7.024558 6 7 8 9 10 6 C 0.000000 7 H 1.098119 0.000000 8 H 1.096932 1.766372 0.000000 9 C 1.552961 2.162124 2.180421 0.000000 10 H 2.180423 2.511272 3.082744 1.096932 0.000000 11 H 2.162123 3.057711 2.511236 1.098121 1.766366 12 C 2.541994 2.755946 2.772765 1.508017 2.143256 13 H 2.889713 3.200767 2.683860 2.208753 3.093841 14 C 3.579569 3.478638 3.963243 2.525316 2.651274 15 H 3.876515 3.674698 4.505187 2.794058 2.466462 16 H 4.468569 4.299278 4.682864 3.517586 3.736095 11 12 13 14 15 11 H 0.000000 12 C 2.146973 0.000000 13 H 2.540262 1.091675 0.000000 14 C 3.249386 1.334862 2.098348 0.000000 15 H 3.577665 2.120591 3.081174 1.088943 0.000000 16 H 4.162520 2.122072 2.446674 1.087665 1.848607 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 -1.878512 0.455401 0.170080 2 1 0 -1.895189 1.546941 0.165865 3 6 0 -2.987163 -0.217555 -0.145946 4 1 0 -3.913884 0.288639 -0.406658 5 1 0 -3.013853 -1.306143 -0.153751 6 6 0 -0.551565 -0.170083 0.519515 7 1 0 -0.215954 0.187905 1.501897 8 1 0 -0.663437 -1.258843 0.592639 9 6 0 0.551512 0.170006 -0.519354 10 1 0 0.663351 1.258766 -0.592517 11 1 0 0.215913 -0.188017 -1.501730 12 6 0 1.878475 -0.455404 -0.169857 13 1 0 1.895075 -1.546942 -0.165068 14 6 0 2.987245 0.217631 0.145595 15 1 0 3.014024 1.306220 0.152815 16 1 0 3.914000 -0.288499 0.406311 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8651624 1.3408062 1.3226858 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 211.4186225471 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\pw1413\Desktop\Y3Comp lab- Transition states- Files\anti_2B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001750 0.000001 0.000657 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611613133 A.U. after 11 cycles NFock= 11 Conv=0.20D-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 -0.000951726 0.001782930 0.000352007 2 1 0.000667944 0.000004333 -0.000373974 3 6 -0.000547934 -0.000957946 0.000242325 4 1 -0.000530367 -0.000031786 0.000320159 5 1 -0.000347845 -0.000287553 0.000046034 6 6 0.001043492 -0.001719737 -0.002956879 7 1 0.000041965 0.000279091 0.000765382 8 1 -0.000186304 0.000442244 0.000373860 9 6 -0.001040957 0.001716986 0.002960140 10 1 0.000186053 -0.000442529 -0.000375402 11 1 -0.000043383 -0.000276664 -0.000764280 12 6 0.000947513 -0.001784261 -0.000351400 13 1 -0.000667562 -0.000003938 0.000370716 14 6 0.000549558 0.000959617 -0.000246968 15 1 0.000348146 0.000287281 -0.000044130 16 1 0.000531408 0.000031931 -0.000317591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002960140 RMS 0.000923947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001974764 RMS 0.000580877 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= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3601D-01 Trust test= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-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 --- 0.04089 0.05360 0.05418 0.09243 0.09253 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21838 0.21956 Eigenvalues --- 0.22001 0.22006 0.27318 0.30859 0.31462 Eigenvalues --- 0.34862 0.35330 0.35392 0.35425 0.36368 Eigenvalues --- 0.36372 0.36649 0.36699 0.36806 0.37728 Eigenvalues --- 0.62902 0.67100 RFO step: Lambda=-9.76851645D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01839. Iteration 1 RMS(Cart)= 0.00871581 RMS(Int)= 0.00003317 Iteration 2 RMS(Cart)= 0.00004526 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06355 R2 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R3 2.84974 -0.00185 0.00003 -0.00583 -0.00580 2.84395 R4 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R5 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05755 R6 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R7 2.07290 0.00045 -0.00042 0.00212 0.00169 2.07460 R8 2.93467 -0.00152 0.00000 -0.00543 -0.00543 2.92924 R9 2.07290 0.00045 -0.00042 0.00212 0.00169 2.07460 R10 2.07515 0.00058 -0.00044 0.00252 0.00208 2.07723 R11 2.84974 -0.00185 0.00003 -0.00582 -0.00579 2.84394 R12 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R13 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R14 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05755 R15 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 A1 2.08343 -0.00076 0.00010 -0.00487 -0.00477 2.07866 A2 2.01425 0.00077 0.00003 0.00468 0.00471 2.01895 A3 2.18532 -0.00001 -0.00013 0.00024 0.00011 2.18543 A4 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A5 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311 A6 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 A7 1.91878 -0.00021 0.00001 -0.00109 -0.00108 1.91770 A8 1.91494 0.00003 0.00008 0.00119 0.00126 1.91620 A9 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A10 1.87036 -0.00024 0.00018 -0.00540 -0.00523 1.86514 A11 1.88596 0.00012 0.00009 0.00117 0.00127 1.88723 A12 1.91176 -0.00009 -0.00004 0.00034 0.00030 1.91206 A13 1.91177 -0.00009 -0.00004 0.00035 0.00031 1.91207 A14 1.88596 0.00012 0.00009 0.00117 0.00126 1.88722 A15 1.95969 0.00036 -0.00030 0.00337 0.00307 1.96276 A16 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A17 1.91493 0.00003 0.00008 0.00120 0.00127 1.91620 A18 1.91882 -0.00021 0.00001 -0.00112 -0.00111 1.91771 A19 2.01426 0.00077 0.00003 0.00467 0.00470 2.01895 A20 2.18532 -0.00001 -0.00013 0.00025 0.00012 2.18543 A21 2.08342 -0.00076 0.00010 -0.00486 -0.00476 2.07866 A22 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311 A23 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A24 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 D1 -0.00306 -0.00010 0.00000 -0.00251 -0.00251 -0.00557 D2 -3.14125 -0.00001 0.00000 0.00036 0.00035 -3.14090 D3 -3.12270 -0.00017 -0.00006 -0.00582 -0.00588 -3.12858 D4 0.02229 -0.00008 -0.00006 -0.00296 -0.00302 0.01927 D5 0.99248 0.00030 -0.00034 0.01727 0.01692 1.00941 D6 3.04520 -0.00011 -0.00007 0.01075 0.01067 3.05587 D7 -1.10769 0.00005 -0.00027 0.01431 0.01404 -1.09365 D8 -2.17029 0.00035 -0.00028 0.02036 0.02008 -2.15021 D9 -0.11757 -0.00005 -0.00001 0.01384 0.01383 -0.10374 D10 2.01272 0.00010 -0.00021 0.01740 0.01720 2.02992 D11 1.00945 -0.00022 0.00013 -0.00400 -0.00387 1.00558 D12 -1.02255 0.00005 -0.00011 0.00159 0.00148 -1.02108 D13 3.14152 0.00000 0.00000 0.00006 0.00006 3.14158 D14 -1.10963 -0.00027 0.00024 -0.00556 -0.00532 -1.11495 D15 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D16 1.02245 -0.00005 0.00011 -0.00151 -0.00139 1.02105 D17 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157 D18 1.10954 0.00027 -0.00024 0.00562 0.00538 1.11492 D19 -1.00957 0.00022 -0.00013 0.00409 0.00396 -1.00561 D20 1.10715 -0.00004 0.00026 -0.01411 -0.01385 1.09330 D21 -2.01326 -0.00010 0.00021 -0.01724 -0.01703 -2.03029 D22 -3.04575 0.00011 0.00006 -0.01052 -0.01046 -3.05621 D23 0.11702 0.00006 0.00001 -0.01365 -0.01364 0.10338 D24 -0.99303 -0.00030 0.00033 -0.01705 -0.01672 -1.00975 D25 2.16974 -0.00035 0.00028 -0.02018 -0.01990 2.14984 D26 -0.02230 0.00008 0.00006 0.00302 0.00307 -0.01923 D27 3.12279 0.00017 0.00006 0.00577 0.00582 3.12860 D28 3.14124 0.00001 0.00001 -0.00033 -0.00032 3.14093 D29 0.00314 0.00010 0.00000 0.00242 0.00243 0.00557 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025379 0.001800 NO RMS Displacement 0.008717 0.001200 NO Predicted change in Energy=-5.042061D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878231 -0.450435 0.161787 2 1 0 1.899100 -1.542114 0.146427 3 6 0 2.987742 0.223801 -0.143021 4 1 0 3.914925 -0.281638 -0.401719 5 1 0 3.013700 1.312298 -0.140138 6 6 0 0.553951 0.171575 0.514302 7 1 0 0.225665 -0.182729 1.501714 8 1 0 0.662876 1.261560 0.587072 9 6 0 -0.553906 -0.171568 -0.514129 10 1 0 -0.662826 -1.261552 -0.586922 11 1 0 -0.225619 0.182750 -1.501538 12 6 0 -1.878191 0.450425 -0.161610 13 1 0 -1.898986 1.542101 -0.145910 14 6 0 -2.987803 -0.223825 0.142801 15 1 0 -3.013834 -1.312319 0.139593 16 1 0 -3.914992 0.281602 0.401499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091986 0.000000 3 C 1.333611 2.094606 0.000000 4 H 2.119942 2.439839 1.087226 0.000000 5 H 2.118413 3.077681 1.088811 1.849666 0.000000 6 C 1.504952 2.209409 2.521536 3.512926 2.789248 7 H 2.144306 2.546589 3.240292 4.152527 3.564256 8 H 2.142168 3.095643 2.648582 3.732960 2.461256 9 C 2.539669 2.886515 3.582920 4.471600 3.881951 10 H 2.770459 2.679549 3.966103 4.685119 4.510118 11 H 2.755677 3.194585 3.488975 4.309218 3.690863 12 C 3.876447 4.281709 4.871244 5.844122 4.967281 13 H 4.281617 4.901357 5.061427 6.098608 4.918061 14 C 4.871344 5.061593 5.999100 6.924413 6.201432 15 H 4.967457 4.918310 6.201488 7.025882 6.580124 16 H 5.844208 6.098743 6.924420 7.891134 7.025843 6 7 8 9 10 6 C 0.000000 7 H 1.099221 0.000000 8 H 1.097828 1.764567 0.000000 9 C 1.550086 2.161361 2.178775 0.000000 10 H 2.178783 2.513101 3.082506 1.097829 0.000000 11 H 2.161357 3.058881 2.513075 1.099222 1.764563 12 C 2.539671 2.755675 2.770467 1.504951 2.142165 13 H 2.886368 3.194346 2.679384 2.209409 3.095651 14 C 3.583068 3.489228 3.966258 2.521535 2.648564 15 H 3.882195 3.691301 4.510353 2.789249 2.461227 16 H 4.471720 4.309422 4.685257 3.512924 3.732945 11 12 13 14 15 11 H 0.000000 12 C 2.144307 0.000000 13 H 2.546708 1.091987 0.000000 14 C 3.240187 1.333611 2.094605 0.000000 15 H 3.564083 2.118414 3.077680 1.088810 0.000000 16 H 4.152445 2.119941 2.439835 1.087226 1.849666 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 -1.877152 0.450577 0.173424 2 1 0 -1.895503 1.542344 0.185331 3 6 0 -2.988275 -0.213280 -0.147851 4 1 0 -3.914336 0.300596 -0.393622 5 1 0 -3.016745 -1.301447 -0.172141 6 6 0 -0.554246 -0.183090 0.509975 7 1 0 -0.224958 0.145692 1.505845 8 1 0 -0.665674 -1.274298 0.555534 9 6 0 0.554208 0.183071 -0.509840 10 1 0 0.665631 1.274279 -0.555422 11 1 0 0.224918 -0.145725 -1.505707 12 6 0 1.877119 -0.450580 -0.173284 13 1 0 1.895395 -1.542352 -0.184851 14 6 0 2.988342 0.213302 0.147594 15 1 0 3.016886 1.301474 0.171559 16 1 0 3.914410 -0.300562 0.393366 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0042901 1.3410929 1.3222257 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 211.5712411472 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\pw1413\Desktop\Y3Comp lab- Transition states- Files\anti_2B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.010472 0.000184 0.000111 Ang= -1.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611681597 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 -0.000287206 0.000292598 0.000190065 2 1 0.000116070 0.000134594 -0.000179387 3 6 0.000277338 -0.000056408 0.000120273 4 1 -0.000230823 0.000049234 0.000102314 5 1 -0.000071243 -0.000189135 -0.000046616 6 6 0.000114811 -0.000548582 -0.000956292 7 1 0.000044083 0.000187925 0.000189624 8 1 -0.000016966 -0.000016698 0.000094294 9 6 -0.000114047 0.000547616 0.000956442 10 1 0.000016942 0.000016848 -0.000094688 11 1 -0.000044074 -0.000187104 -0.000189078 12 6 0.000286206 -0.000292533 -0.000190139 13 1 -0.000116197 -0.000134819 0.000177696 14 6 -0.000276641 0.000056663 -0.000118259 15 1 0.000071049 0.000189086 0.000046162 16 1 0.000230697 -0.000049286 -0.000102409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956442 RMS 0.000272437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406774 RMS 0.000140724 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=-5.04D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.87D-02 DXNew= 5.6511D-01 1.7622D-01 Trust test= 1.36D+00 RLast= 5.87D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00473 0.00648 0.01704 0.01707 Eigenvalues --- 0.03149 0.03198 0.03198 0.03220 0.04059 Eigenvalues --- 0.04060 0.04984 0.05405 0.09172 0.09291 Eigenvalues --- 0.12813 0.12885 0.15538 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21291 0.21948 Eigenvalues --- 0.22000 0.22036 0.27155 0.31462 0.31904 Eigenvalues --- 0.35068 0.35330 0.35425 0.35485 0.36368 Eigenvalues --- 0.36431 0.36649 0.36713 0.36806 0.37326 Eigenvalues --- 0.62902 0.68195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.67636844D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50408 -0.50408 Iteration 1 RMS(Cart)= 0.01144039 RMS(Int)= 0.00004651 Iteration 2 RMS(Cart)= 0.00006557 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06355 -0.00013 0.00030 -0.00042 -0.00013 2.06343 R2 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R3 2.84395 -0.00031 -0.00292 0.00053 -0.00239 2.84156 R4 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R5 2.05755 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 R6 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07823 R7 2.07460 -0.00001 0.00085 -0.00039 0.00047 2.07506 R8 2.92924 -0.00041 -0.00274 -0.00035 -0.00308 2.92615 R9 2.07460 -0.00001 0.00085 -0.00039 0.00047 2.07506 R10 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07824 R11 2.84394 -0.00031 -0.00292 0.00054 -0.00238 2.84156 R12 2.06356 -0.00013 0.00030 -0.00042 -0.00013 2.06343 R13 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R14 2.05755 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 R15 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 A1 2.07866 -0.00024 -0.00240 -0.00048 -0.00288 2.07578 A2 2.01895 0.00009 0.00237 -0.00057 0.00180 2.02075 A3 2.18543 0.00015 0.00006 0.00105 0.00111 2.18654 A4 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A5 2.12311 -0.00002 -0.00081 0.00035 -0.00046 2.12264 A6 2.03203 0.00008 0.00136 -0.00014 0.00121 2.03324 A7 1.91770 -0.00010 -0.00054 -0.00008 -0.00063 1.91708 A8 1.91620 -0.00012 0.00064 -0.00111 -0.00048 1.91572 A9 1.96276 0.00033 0.00154 0.00218 0.00371 1.96647 A10 1.86514 -0.00006 -0.00263 -0.00138 -0.00402 1.86112 A11 1.88723 -0.00004 0.00064 -0.00019 0.00044 1.88767 A12 1.91206 -0.00003 0.00015 0.00042 0.00056 1.91263 A13 1.91207 -0.00003 0.00015 0.00041 0.00056 1.91263 A14 1.88722 -0.00004 0.00064 -0.00019 0.00045 1.88767 A15 1.96276 0.00033 0.00155 0.00217 0.00372 1.96648 A16 1.86513 -0.00006 -0.00263 -0.00138 -0.00401 1.86112 A17 1.91620 -0.00012 0.00064 -0.00111 -0.00048 1.91572 A18 1.91771 -0.00010 -0.00056 -0.00007 -0.00064 1.91707 A19 2.01895 0.00009 0.00237 -0.00057 0.00179 2.02075 A20 2.18543 0.00015 0.00006 0.00105 0.00111 2.18655 A21 2.07866 -0.00024 -0.00240 -0.00048 -0.00288 2.07578 A22 2.12311 -0.00002 -0.00081 0.00035 -0.00046 2.12264 A23 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A24 2.03203 0.00008 0.00136 -0.00015 0.00121 2.03324 D1 -0.00557 -0.00002 -0.00127 0.00034 -0.00093 -0.00649 D2 -3.14090 -0.00005 0.00018 -0.00199 -0.00182 3.14046 D3 -3.12858 -0.00004 -0.00296 0.00009 -0.00287 -3.13145 D4 0.01927 -0.00006 -0.00152 -0.00225 -0.00376 0.01551 D5 1.00941 0.00017 0.00853 0.01380 0.02233 1.03174 D6 3.05587 -0.00003 0.00538 0.01142 0.01680 3.07267 D7 -1.09365 0.00007 0.00708 0.01266 0.01973 -1.07392 D8 -2.15021 0.00019 0.01012 0.01405 0.02417 -2.12603 D9 -0.10374 -0.00002 0.00697 0.01167 0.01864 -0.08510 D10 2.02992 0.00009 0.00867 0.01291 0.02158 2.05150 D11 1.00558 -0.00005 -0.00195 -0.00038 -0.00233 1.00325 D12 -1.02108 0.00006 0.00074 0.00115 0.00189 -1.01918 D13 3.14158 0.00000 0.00003 -0.00002 0.00001 3.14159 D14 -1.11495 -0.00011 -0.00268 -0.00153 -0.00422 -1.11917 D15 3.14158 0.00000 0.00001 -0.00001 0.00000 3.14158 D16 1.02105 -0.00006 -0.00070 -0.00118 -0.00188 1.01917 D17 3.14157 0.00000 0.00002 -0.00001 0.00001 3.14158 D18 1.11492 0.00011 0.00271 0.00152 0.00423 1.11915 D19 -1.00561 0.00005 0.00200 0.00035 0.00235 -1.00326 D20 1.09330 -0.00007 -0.00698 -0.01252 -0.01950 1.07380 D21 -2.03029 -0.00009 -0.00859 -0.01277 -0.02136 -2.05165 D22 -3.05621 0.00004 -0.00527 -0.01130 -0.01657 -3.07278 D23 0.10338 0.00002 -0.00687 -0.01155 -0.01842 0.08495 D24 -1.00975 -0.00017 -0.00843 -0.01368 -0.02210 -1.03185 D25 2.14984 -0.00019 -0.01003 -0.01392 -0.02396 2.12588 D26 -0.01923 0.00006 0.00155 0.00221 0.00375 -0.01547 D27 3.12860 0.00004 0.00293 -0.00006 0.00287 3.13148 D28 3.14093 0.00005 -0.00016 0.00195 0.00180 -3.14046 D29 0.00557 0.00002 0.00122 -0.00031 0.00092 0.00649 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031615 0.001800 NO RMS Displacement 0.011433 0.001200 NO Predicted change in Energy=-1.653694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879817 -0.447542 0.154899 2 1 0 1.899190 -1.538999 0.129698 3 6 0 2.993567 0.224382 -0.138565 4 1 0 3.919411 -0.283355 -0.395728 5 1 0 3.023162 1.312463 -0.127953 6 6 0 0.557436 0.175101 0.508030 7 1 0 0.236098 -0.169514 1.501730 8 1 0 0.666306 1.265797 0.573603 9 6 0 -0.557411 -0.175107 -0.507932 10 1 0 -0.666280 -1.265802 -0.573519 11 1 0 -0.236073 0.169518 -1.501630 12 6 0 -1.879798 0.447530 -0.154809 13 1 0 -1.899141 1.538985 -0.129495 14 6 0 -2.993591 -0.224394 0.138488 15 1 0 -3.023217 -1.312473 0.127763 16 1 0 -3.919442 0.283344 0.395628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091919 0.000000 3 C 1.333432 2.092639 0.000000 4 H 2.118983 2.435982 1.086793 0.000000 5 H 2.117749 3.075798 1.088535 1.849757 0.000000 6 C 1.503689 2.209430 2.520962 3.511387 2.788884 7 H 2.143144 2.554180 3.232546 4.144889 3.552443 8 H 2.140900 3.095793 2.647238 3.731242 2.459498 9 C 2.540404 2.881261 3.592418 4.479536 3.895864 10 H 2.771778 2.674095 3.975464 4.693120 4.523048 11 H 2.757145 3.184275 3.505928 4.323906 3.716979 12 C 3.877085 4.278784 4.878498 5.850048 4.978740 13 H 4.278750 4.895762 5.066247 6.103061 4.927514 14 C 4.878543 5.066318 6.010343 6.933864 6.215645 15 H 4.978814 4.927617 6.215669 7.037984 6.596543 16 H 5.850091 6.103125 6.933868 7.899052 7.037967 6 7 8 9 10 6 C 0.000000 7 H 1.099754 0.000000 8 H 1.098076 1.762560 0.000000 9 C 1.548453 2.160655 2.177937 0.000000 10 H 2.177942 2.514516 3.082316 1.098076 0.000000 11 H 2.160653 3.059095 2.514500 1.099755 1.762559 12 C 2.540410 2.757151 2.771786 1.503689 2.140900 13 H 2.881213 3.184198 2.674042 2.209426 3.095793 14 C 3.592485 3.506043 3.975531 2.520964 2.647237 15 H 3.895966 3.717160 4.523144 2.788890 2.459498 16 H 4.479597 4.324010 4.693184 3.511389 3.731242 11 12 13 14 15 11 H 0.000000 12 C 2.143140 0.000000 13 H 2.554210 1.091920 0.000000 14 C 3.232501 1.333431 2.092639 0.000000 15 H 3.552378 2.117749 3.075799 1.088535 0.000000 16 H 4.144847 2.118982 2.435981 1.086793 1.849757 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 -1.878412 0.444998 0.177559 2 1 0 -1.894372 1.536387 0.207605 3 6 0 -2.994246 -0.207739 -0.149380 4 1 0 -3.918491 0.315246 -0.380413 5 1 0 -3.027243 -1.294866 -0.193819 6 6 0 -0.557994 -0.198839 0.498575 7 1 0 -0.235614 0.094063 1.508395 8 1 0 -0.670275 -1.291110 0.508904 9 6 0 0.557975 0.198832 -0.498510 10 1 0 0.670254 1.291103 -0.508853 11 1 0 0.235594 -0.094079 -1.508329 12 6 0 1.878398 -0.444998 -0.177502 13 1 0 1.894329 -1.536391 -0.207436 14 6 0 2.994276 0.207747 0.149270 15 1 0 3.027303 1.294878 0.193596 16 1 0 3.918527 -0.315237 0.380280 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1689251 1.3376139 1.3179186 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 211.5516542919 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\pw1413\Desktop\Y3Comp lab- Transition states- Files\anti_2B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.012652 0.000202 0.000240 Ang= -1.45 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611703563 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 0.000195292 -0.000251920 -0.000142638 2 1 -0.000115364 0.000030436 -0.000013650 3 6 0.000036023 0.000156571 0.000071537 4 1 0.000039073 -0.000000570 0.000022600 5 1 0.000049191 -0.000000627 -0.000031308 6 6 -0.000337760 0.000223617 0.000255076 7 1 0.000066788 0.000007182 -0.000049748 8 1 0.000024056 -0.000066478 -0.000081956 9 6 0.000337355 -0.000224009 -0.000255145 10 1 -0.000023909 0.000066443 0.000082015 11 1 -0.000066696 -0.000007183 0.000050165 12 6 -0.000194773 0.000252850 0.000141151 13 1 0.000115005 -0.000030608 0.000013663 14 6 -0.000036015 -0.000156828 -0.000070305 15 1 -0.000049243 0.000000593 0.000030965 16 1 -0.000039024 0.000000531 -0.000022423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337760 RMS 0.000132350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235163 RMS 0.000065354 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= -2.20D-05 DEPred=-1.65D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 7.28D-02 DXNew= 5.6511D-01 2.1851D-01 Trust test= 1.33D+00 RLast= 7.28D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00319 0.00648 0.01694 0.01704 Eigenvalues --- 0.03131 0.03198 0.03198 0.03222 0.04028 Eigenvalues --- 0.04032 0.05394 0.05426 0.09185 0.09334 Eigenvalues --- 0.12841 0.12914 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16902 0.21805 0.21943 Eigenvalues --- 0.22000 0.22047 0.27184 0.31462 0.33732 Eigenvalues --- 0.35301 0.35330 0.35425 0.35867 0.36368 Eigenvalues --- 0.36536 0.36649 0.36761 0.36806 0.37489 Eigenvalues --- 0.62902 0.69697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.35258722D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37439 -0.50090 0.12651 Iteration 1 RMS(Cart)= 0.00630522 RMS(Int)= 0.00001329 Iteration 2 RMS(Cart)= 0.00001957 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R2 2.51982 0.00017 0.00017 -0.00004 0.00014 2.51996 R3 2.84156 0.00024 -0.00016 0.00036 0.00020 2.84176 R4 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R5 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R6 2.07823 -0.00007 0.00011 -0.00004 0.00008 2.07831 R7 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R8 2.92615 0.00000 -0.00047 -0.00037 -0.00084 2.92532 R9 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R10 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R11 2.84156 0.00024 -0.00016 0.00036 0.00020 2.84176 R12 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R13 2.51982 0.00017 0.00017 -0.00004 0.00014 2.51996 R14 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R15 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 A1 2.07578 0.00011 -0.00048 0.00067 0.00019 2.07597 A2 2.02075 -0.00011 0.00008 -0.00035 -0.00027 2.02048 A3 2.18654 0.00000 0.00040 -0.00029 0.00011 2.18665 A4 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A5 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A6 2.03324 -0.00005 0.00011 -0.00014 -0.00003 2.03321 A7 1.91708 -0.00001 -0.00010 -0.00046 -0.00056 1.91652 A8 1.91572 -0.00001 -0.00034 0.00007 -0.00026 1.91546 A9 1.96647 -0.00004 0.00100 -0.00077 0.00024 1.96671 A10 1.86112 0.00002 -0.00084 0.00066 -0.00018 1.86094 A11 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A12 1.91263 0.00002 0.00017 0.00015 0.00032 1.91295 A13 1.91263 0.00002 0.00017 0.00015 0.00032 1.91295 A14 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A15 1.96648 -0.00004 0.00100 -0.00077 0.00023 1.96671 A16 1.86112 0.00002 -0.00084 0.00067 -0.00018 1.86094 A17 1.91572 -0.00001 -0.00034 0.00008 -0.00026 1.91546 A18 1.91707 -0.00001 -0.00010 -0.00046 -0.00056 1.91651 A19 2.02075 -0.00011 0.00008 -0.00035 -0.00027 2.02048 A20 2.18655 0.00000 0.00040 -0.00029 0.00011 2.18666 A21 2.07578 0.00011 -0.00048 0.00067 0.00019 2.07597 A22 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A23 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A24 2.03324 -0.00005 0.00011 -0.00014 -0.00003 2.03321 D1 -0.00649 -0.00001 -0.00003 -0.00034 -0.00037 -0.00686 D2 3.14046 0.00000 -0.00073 0.00087 0.00015 3.14061 D3 -3.13145 -0.00003 -0.00033 -0.00237 -0.00270 -3.13415 D4 0.01551 -0.00003 -0.00103 -0.00116 -0.00219 0.01332 D5 1.03174 0.00002 0.00622 0.00424 0.01046 1.04219 D6 3.07267 0.00003 0.00494 0.00482 0.00976 3.08243 D7 -1.07392 0.00003 0.00561 0.00453 0.01014 -1.06377 D8 -2.12603 0.00004 0.00651 0.00622 0.01273 -2.11330 D9 -0.08510 0.00005 0.00523 0.00680 0.01203 -0.07306 D10 2.05150 0.00005 0.00590 0.00652 0.01242 2.06392 D11 1.00325 0.00002 -0.00038 0.00034 -0.00005 1.00320 D12 -1.01918 -0.00003 0.00052 -0.00077 -0.00025 -1.01943 D13 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D14 -1.11917 0.00005 -0.00091 0.00111 0.00021 -1.11896 D15 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D16 1.01917 0.00003 -0.00053 0.00079 0.00026 1.01943 D17 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D18 1.11915 -0.00005 0.00090 -0.00109 -0.00019 1.11896 D19 -1.00326 -0.00002 0.00038 -0.00032 0.00006 -1.00320 D20 1.07380 -0.00003 -0.00555 -0.00451 -0.01006 1.06374 D21 -2.05165 -0.00005 -0.00584 -0.00646 -0.01230 -2.06395 D22 -3.07278 -0.00003 -0.00488 -0.00480 -0.00968 -3.08246 D23 0.08495 -0.00005 -0.00517 -0.00675 -0.01192 0.07303 D24 -1.03185 -0.00002 -0.00616 -0.00421 -0.01037 -1.04222 D25 2.12588 -0.00004 -0.00645 -0.00616 -0.01261 2.11327 D26 -0.01547 0.00003 0.00102 0.00114 0.00216 -0.01331 D27 3.13148 0.00003 0.00034 0.00233 0.00267 3.13415 D28 -3.14046 0.00000 0.00071 -0.00085 -0.00014 -3.14060 D29 0.00649 0.00001 0.00004 0.00034 0.00037 0.00686 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.016784 0.001800 NO RMS Displacement 0.006303 0.001200 NO Predicted change in Energy=-2.567186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880577 -0.446095 0.150637 2 1 0 1.897631 -1.537457 0.120816 3 6 0 2.996647 0.224871 -0.136459 4 1 0 3.922181 -0.283941 -0.392570 5 1 0 3.028809 1.312799 -0.121006 6 6 0 0.558922 0.177559 0.505162 7 1 0 0.241597 -0.162738 1.501681 8 1 0 0.667817 1.268530 0.565687 9 6 0 -0.558913 -0.177572 -0.505116 10 1 0 -0.667809 -1.268542 -0.565642 11 1 0 -0.241586 0.162726 -1.501634 12 6 0 -1.880569 0.446085 -0.150600 13 1 0 -1.897611 1.537446 -0.120755 14 6 0 -2.996652 -0.224875 0.136457 15 1 0 -3.028824 -1.312802 0.120987 16 1 0 -3.922185 0.283942 0.392563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091902 0.000000 3 C 1.333503 2.092803 0.000000 4 H 2.118847 2.435912 1.086783 0.000000 5 H 2.118002 3.076036 1.088512 1.849713 0.000000 6 C 1.503797 2.209330 2.521194 3.511469 2.789480 7 H 2.142864 2.557164 3.228629 4.141205 3.546671 8 H 2.140792 3.095789 2.646824 3.730859 2.459225 9 C 2.540321 2.876749 3.597204 4.483769 3.903907 10 H 2.771957 2.669274 3.980291 4.697595 4.530564 11 H 2.757578 3.177926 3.514785 4.332031 3.731526 12 C 3.877235 4.275851 4.882251 5.853494 4.985385 13 H 4.275839 4.890526 5.067234 6.104205 4.931540 14 C 4.882264 5.067259 6.016343 6.939280 6.223898 15 H 4.985406 4.931574 6.223906 7.045478 6.606607 16 H 5.853506 6.104227 6.939278 7.903986 7.045467 6 7 8 9 10 6 C 0.000000 7 H 1.099794 0.000000 8 H 1.098061 1.762463 0.000000 9 C 1.548010 2.160618 2.177773 0.000000 10 H 2.177774 2.514686 3.082294 1.098061 0.000000 11 H 2.160617 3.059296 2.514683 1.099794 1.762463 12 C 2.540325 2.757587 2.771959 1.503797 2.140793 13 H 2.876738 3.177914 2.669258 2.209329 3.095789 14 C 3.597222 3.514819 3.980305 2.521195 2.646827 15 H 3.903932 3.731570 4.530583 2.789482 2.459229 16 H 4.483784 4.332060 4.697606 3.511469 3.730861 11 12 13 14 15 11 H 0.000000 12 C 2.142860 0.000000 13 H 2.557167 1.091902 0.000000 14 C 3.228616 1.333503 2.092803 0.000000 15 H 3.546657 2.118002 3.076036 1.088512 0.000000 16 H 4.141193 2.118846 2.435912 1.086783 1.849713 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 -1.878941 0.442330 0.179365 2 1 0 -1.892011 1.533404 0.219801 3 6 0 -2.997440 -0.204711 -0.150075 4 1 0 -3.921100 0.322889 -0.372753 5 1 0 -3.033572 -1.291256 -0.204618 6 6 0 -0.559586 -0.207647 0.492791 7 1 0 -0.241062 0.066695 1.509071 8 1 0 -0.672463 -1.299847 0.483045 9 6 0 0.559580 0.207650 -0.492771 10 1 0 0.672459 1.299850 -0.483027 11 1 0 0.241056 -0.066693 -1.509051 12 6 0 1.878937 -0.442329 -0.179355 13 1 0 1.891996 -1.533405 -0.219766 14 6 0 2.997449 0.204709 0.150046 15 1 0 3.033591 1.291254 0.204572 16 1 0 3.921108 -0.322896 0.372718 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2453228 1.3358264 1.3156307 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 211.5177210418 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\pw1413\Desktop\Y3Comp lab- Transition states- Files\anti_2B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006779 0.000082 0.000158 Ang= -0.78 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611708798 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 0.000236116 -0.000135281 -0.000050241 2 1 -0.000084815 0.000016750 -0.000003155 3 6 -0.000030176 0.000050259 0.000067989 4 1 0.000044482 0.000006685 -0.000021628 5 1 0.000025526 0.000005764 -0.000022186 6 6 -0.000192498 0.000191974 0.000230782 7 1 0.000033586 -0.000012985 -0.000056009 8 1 0.000015816 -0.000051130 -0.000060530 9 6 0.000192005 -0.000191900 -0.000231395 10 1 -0.000015826 0.000051198 0.000060605 11 1 -0.000033285 0.000012833 0.000056060 12 6 -0.000235401 0.000135647 0.000050550 13 1 0.000084599 -0.000016868 0.000002954 14 6 0.000030042 -0.000050512 -0.000067026 15 1 -0.000025588 -0.000005733 0.000021827 16 1 -0.000044582 -0.000006701 0.000021404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236116 RMS 0.000098693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204357 RMS 0.000048263 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= -5.24D-06 DEPred=-2.57D-06 R= 2.04D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 5.6511D-01 1.1815D-01 Trust test= 2.04D+00 RLast= 3.94D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00648 0.01704 0.01747 Eigenvalues --- 0.03144 0.03198 0.03198 0.03294 0.04026 Eigenvalues --- 0.04029 0.05348 0.05392 0.09189 0.09338 Eigenvalues --- 0.12843 0.12914 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16211 0.21784 0.21943 Eigenvalues --- 0.22000 0.22075 0.27515 0.31462 0.32634 Eigenvalues --- 0.35126 0.35330 0.35425 0.35461 0.36368 Eigenvalues --- 0.36417 0.36649 0.36708 0.36806 0.37820 Eigenvalues --- 0.62902 0.68571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.47867016D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50694 -0.46196 -0.15693 0.11195 Iteration 1 RMS(Cart)= 0.00314074 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06340 -0.00002 -0.00009 0.00002 -0.00006 2.06333 R2 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R3 2.84176 0.00020 0.00064 0.00013 0.00078 2.84254 R4 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R5 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R6 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R7 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R8 2.92532 0.00009 0.00005 0.00009 0.00014 2.92545 R9 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R10 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R11 2.84176 0.00020 0.00064 0.00013 0.00078 2.84254 R12 2.06340 -0.00002 -0.00009 0.00002 -0.00006 2.06333 R13 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R14 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R15 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 A1 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A2 2.02048 -0.00008 -0.00058 -0.00005 -0.00063 2.01984 A3 2.18665 0.00000 0.00009 -0.00010 0.00000 2.18665 A4 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A5 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A6 2.03321 -0.00004 -0.00026 -0.00001 -0.00027 2.03294 A7 1.91652 -0.00001 -0.00019 -0.00024 -0.00043 1.91609 A8 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A9 1.96671 -0.00001 -0.00006 -0.00010 -0.00016 1.96655 A10 1.86094 0.00003 0.00031 0.00024 0.00056 1.86150 A11 1.88810 0.00000 0.00010 0.00008 0.00018 1.88828 A12 1.91295 0.00001 0.00016 -0.00003 0.00012 1.91307 A13 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A14 1.88810 0.00000 0.00010 0.00008 0.00018 1.88828 A15 1.96671 -0.00001 -0.00006 -0.00010 -0.00016 1.96655 A16 1.86094 0.00003 0.00031 0.00024 0.00056 1.86150 A17 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A18 1.91651 -0.00001 -0.00019 -0.00024 -0.00043 1.91609 A19 2.02048 -0.00008 -0.00058 -0.00005 -0.00063 2.01984 A20 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A21 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A22 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A23 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A24 2.03321 -0.00004 -0.00026 -0.00001 -0.00027 2.03294 D1 -0.00686 0.00001 0.00005 0.00006 0.00011 -0.00675 D2 3.14061 -0.00002 -0.00005 -0.00079 -0.00084 3.13977 D3 -3.13415 0.00002 -0.00084 0.00101 0.00017 -3.13398 D4 0.01332 -0.00001 -0.00094 0.00016 -0.00078 0.01254 D5 1.04219 0.00001 0.00441 0.00130 0.00571 1.04790 D6 3.08243 0.00003 0.00451 0.00149 0.00600 3.08843 D7 -1.06377 0.00002 0.00446 0.00143 0.00589 -1.05789 D8 -2.11330 0.00000 0.00529 0.00037 0.00566 -2.10764 D9 -0.07306 0.00002 0.00539 0.00056 0.00595 -0.06711 D10 2.06392 0.00001 0.00534 0.00050 0.00584 2.06976 D11 1.00320 0.00002 0.00031 0.00000 0.00031 1.00351 D12 -1.01943 -0.00002 -0.00020 -0.00032 -0.00052 -1.01995 D13 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D14 -1.11896 0.00004 0.00051 0.00032 0.00083 -1.11814 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01943 0.00002 0.00020 0.00031 0.00051 1.01995 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11896 -0.00004 -0.00051 -0.00032 -0.00083 1.11814 D19 -1.00320 -0.00002 -0.00031 -0.00001 -0.00031 -1.00351 D20 1.06374 -0.00002 -0.00443 -0.00142 -0.00584 1.05790 D21 -2.06395 -0.00001 -0.00529 -0.00051 -0.00579 -2.06975 D22 -3.08246 -0.00003 -0.00448 -0.00148 -0.00596 -3.08842 D23 0.07303 -0.00002 -0.00534 -0.00057 -0.00591 0.06712 D24 -1.04222 -0.00001 -0.00438 -0.00128 -0.00567 -1.04789 D25 2.11327 0.00000 -0.00524 -0.00038 -0.00562 2.10765 D26 -0.01331 0.00001 0.00092 -0.00016 0.00076 -0.01255 D27 3.13415 -0.00002 0.00083 -0.00100 -0.00017 3.13398 D28 -3.14060 0.00002 0.00005 0.00078 0.00082 -3.13978 D29 0.00686 -0.00001 -0.00004 -0.00006 -0.00011 0.00675 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.008330 0.001800 NO RMS Displacement 0.003140 0.001200 NO Predicted change in Energy=-7.866416D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881198 -0.445391 0.149050 2 1 0 1.896351 -1.536666 0.116408 3 6 0 2.998338 0.225086 -0.135089 4 1 0 3.923594 -0.284058 -0.391812 5 1 0 3.031769 1.312936 -0.117403 6 6 0 0.559535 0.178985 0.504021 7 1 0 0.244019 -0.159357 1.501686 8 1 0 0.668464 1.270017 0.561584 9 6 0 -0.559531 -0.178992 -0.504000 10 1 0 -0.668460 -1.270024 -0.561561 11 1 0 -0.244016 0.159349 -1.501664 12 6 0 -1.881196 0.445382 -0.149027 13 1 0 -1.896352 1.536658 -0.116398 14 6 0 -2.998331 -0.225095 0.135123 15 1 0 -3.031760 -1.312945 0.117446 16 1 0 -3.923589 0.284049 0.391844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091868 0.000000 3 C 1.333519 2.093177 0.000000 4 H 2.118948 2.436601 1.086846 0.000000 5 H 2.118141 3.076373 1.088507 1.849606 0.000000 6 C 1.504209 2.209248 2.521576 3.511954 2.789975 7 H 2.142848 2.558550 3.226934 4.140068 3.544101 8 H 2.140919 3.095700 2.646799 3.730950 2.459284 9 C 2.540591 2.873942 3.599695 4.485760 3.908036 10 H 2.772318 2.666270 3.982793 4.699777 4.534386 11 H 2.758098 3.174240 3.519191 4.335592 3.738677 12 C 3.877878 4.274205 4.884524 5.855477 4.989075 13 H 4.274210 4.887138 5.067402 6.104313 4.933197 14 C 4.884520 5.067395 6.019611 6.942204 6.228276 15 H 4.989069 4.933187 6.228273 7.049461 6.611867 16 H 5.855475 6.104307 6.942204 7.906652 7.049464 6 7 8 9 10 6 C 0.000000 7 H 1.099709 0.000000 8 H 1.097967 1.762684 0.000000 9 C 1.548083 2.160753 2.177858 0.000000 10 H 2.177858 2.514595 3.082309 1.097967 0.000000 11 H 2.160753 3.059390 2.514596 1.099709 1.762684 12 C 2.540591 2.758097 2.772319 1.504209 2.140919 13 H 2.873948 3.174247 2.666278 2.209248 3.095700 14 C 3.599691 3.519183 3.982790 2.521577 2.646800 15 H 3.908029 3.738664 4.534381 2.789975 2.459285 16 H 4.485757 4.335586 4.699776 3.511955 3.730950 11 12 13 14 15 11 H 0.000000 12 C 2.142848 0.000000 13 H 2.558546 1.091868 0.000000 14 C 3.226937 1.333519 2.093177 0.000000 15 H 3.544106 2.118141 3.076373 1.088507 0.000000 16 H 4.140070 2.118948 2.436602 1.086846 1.849606 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 -1.879456 0.441046 0.180566 2 1 0 -1.890326 1.531934 0.225526 3 6 0 -2.999177 -0.203169 -0.150321 4 1 0 -3.922395 0.326548 -0.370098 5 1 0 -3.036875 -1.289388 -0.209949 6 6 0 -0.560298 -0.212143 0.490101 7 1 0 -0.243594 0.053237 1.509234 8 1 0 -0.673512 -1.304073 0.470034 9 6 0 0.560299 0.212142 -0.490105 10 1 0 0.673512 1.304072 -0.470038 11 1 0 0.243595 -0.053238 -1.509238 12 6 0 1.879457 -0.441046 -0.180570 13 1 0 1.890331 -1.531933 -0.225541 14 6 0 2.999174 0.203169 0.150329 15 1 0 3.036870 1.289388 0.209966 16 1 0 3.922394 -0.326547 0.370103 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772928 1.3347689 1.3143450 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 211.4859457260 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\pw1413\Desktop\Y3Comp lab- Transition states- Files\anti_2B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003364 0.000035 0.000082 Ang= -0.39 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611710350 A.U. after 7 cycles NFock= 7 Conv=0.80D-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 0.000021996 0.000006603 -0.000027933 2 1 -0.000008670 -0.000001474 0.000017397 3 6 -0.000014889 -0.000013583 -0.000005916 4 1 0.000009656 0.000007576 0.000010254 5 1 0.000002475 0.000005785 0.000005357 6 6 -0.000015207 0.000016073 0.000036334 7 1 -0.000008591 0.000003821 -0.000002087 8 1 0.000000762 -0.000003732 -0.000008984 9 6 0.000015255 -0.000016127 -0.000036232 10 1 -0.000000769 0.000003717 0.000008984 11 1 0.000008542 -0.000003822 0.000002103 12 6 -0.000022021 -0.000006525 0.000027716 13 1 0.000008682 0.000001464 -0.000017252 14 6 0.000014848 0.000013584 0.000005681 15 1 -0.000002444 -0.000005787 -0.000005265 16 1 -0.000009626 -0.000007574 -0.000010157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036334 RMS 0.000013595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015587 RMS 0.000006613 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= -1.55D-06 DEPred=-7.87D-07 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.6511D-01 6.1187D-02 Trust test= 1.97D+00 RLast= 2.04D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00648 0.01705 0.01762 Eigenvalues --- 0.03144 0.03198 0.03198 0.03335 0.04028 Eigenvalues --- 0.04033 0.04859 0.05392 0.09213 0.09337 Eigenvalues --- 0.12842 0.12935 0.14598 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16092 0.21613 0.21944 Eigenvalues --- 0.22000 0.22055 0.27249 0.30164 0.31462 Eigenvalues --- 0.35066 0.35330 0.35424 0.35425 0.36368 Eigenvalues --- 0.36423 0.36649 0.36709 0.36806 0.37871 Eigenvalues --- 0.62902 0.68098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.10281208D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90152 0.20207 -0.13893 0.03115 0.00420 Iteration 1 RMS(Cart)= 0.00008832 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R2 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R3 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R4 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R5 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R6 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R7 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R8 2.92545 0.00000 0.00003 0.00000 0.00003 2.92549 R9 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R10 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R11 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R13 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R14 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R15 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 A1 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A2 2.01984 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A3 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A4 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A5 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A6 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A7 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A8 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A9 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A10 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A11 1.88828 0.00000 0.00001 -0.00002 -0.00001 1.88827 A12 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A13 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A14 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A15 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A16 1.86150 0.00000 0.00009 0.00000 0.00009 1.86159 A17 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A18 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A19 2.01984 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A20 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A21 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A22 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A23 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A24 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 D1 -0.00675 0.00000 -0.00001 0.00000 0.00000 -0.00675 D2 3.13977 0.00001 0.00016 0.00010 0.00026 3.14003 D3 -3.13398 -0.00001 -0.00017 -0.00005 -0.00022 -3.13420 D4 0.01254 0.00000 0.00000 0.00005 0.00004 0.01259 D5 1.04790 -0.00001 -0.00034 0.00001 -0.00032 1.04758 D6 3.08843 0.00000 -0.00022 0.00003 -0.00019 3.08824 D7 -1.05789 0.00000 -0.00029 -0.00001 -0.00030 -1.05818 D8 -2.10764 0.00000 -0.00018 0.00006 -0.00011 -2.10775 D9 -0.06711 0.00001 -0.00006 0.00008 0.00002 -0.06709 D10 2.06976 0.00000 -0.00012 0.00004 -0.00009 2.06967 D11 1.00351 0.00001 0.00006 0.00005 0.00012 1.00362 D12 -1.01995 0.00000 -0.00005 0.00008 0.00003 -1.01992 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.11814 0.00000 0.00011 -0.00002 0.00009 -1.11805 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.01995 0.00000 0.00005 -0.00008 -0.00003 1.01992 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.11814 0.00000 -0.00011 0.00002 -0.00009 1.11805 D19 -1.00351 -0.00001 -0.00006 -0.00005 -0.00011 -1.00362 D20 1.05790 0.00000 0.00028 0.00001 0.00029 1.05819 D21 -2.06975 0.00000 0.00012 -0.00004 0.00008 -2.06967 D22 -3.08842 0.00000 0.00021 -0.00003 0.00018 -3.08824 D23 0.06712 -0.00001 0.00006 -0.00008 -0.00003 0.06709 D24 -1.04789 0.00001 0.00034 -0.00002 0.00032 -1.04757 D25 2.10765 0.00000 0.00018 -0.00007 0.00011 2.10776 D26 -0.01255 0.00000 0.00000 -0.00005 -0.00004 -0.01259 D27 3.13398 0.00001 0.00017 0.00005 0.00021 3.13420 D28 -3.13978 -0.00001 -0.00016 -0.00010 -0.00026 -3.14003 D29 0.00675 0.00000 0.00001 -0.00001 0.00000 0.00675 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000263 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-1.674886D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3335 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5042 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0868 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0997 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -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) 118.9809 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.7286 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.2858 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.869 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.6515 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.4789 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.7838 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.7347 -DE/DX = 0.0 ! ! A9 A(1,6,9) 112.675 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6559 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1906 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6109 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6109 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1906 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.675 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6559 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7347 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7838 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7286 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2858 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9809 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6515 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.869 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4789 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.3869 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.8957 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -179.5639 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.7187 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 60.0403 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 176.954 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -60.6124 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -120.7588 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -3.8452 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 118.5884 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) 57.4968 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -58.4388 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) -180.0001 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.0644 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.4387 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.0644 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.4969 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6132 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5878 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.9533 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.8457 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -60.0396 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.7594 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.7188 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.5641 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.896 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.387 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881198 -0.445391 0.149050 2 1 0 1.896351 -1.536666 0.116408 3 6 0 2.998338 0.225086 -0.135089 4 1 0 3.923594 -0.284058 -0.391812 5 1 0 3.031769 1.312936 -0.117403 6 6 0 0.559535 0.178985 0.504021 7 1 0 0.244019 -0.159357 1.501686 8 1 0 0.668464 1.270017 0.561584 9 6 0 -0.559531 -0.178992 -0.504000 10 1 0 -0.668460 -1.270024 -0.561561 11 1 0 -0.244016 0.159349 -1.501664 12 6 0 -1.881196 0.445382 -0.149027 13 1 0 -1.896352 1.536658 -0.116398 14 6 0 -2.998331 -0.225095 0.135123 15 1 0 -3.031760 -1.312945 0.117446 16 1 0 -3.923589 0.284049 0.391844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091868 0.000000 3 C 1.333519 2.093177 0.000000 4 H 2.118948 2.436601 1.086846 0.000000 5 H 2.118141 3.076373 1.088507 1.849606 0.000000 6 C 1.504209 2.209248 2.521576 3.511954 2.789975 7 H 2.142848 2.558550 3.226934 4.140068 3.544101 8 H 2.140919 3.095700 2.646799 3.730950 2.459284 9 C 2.540591 2.873942 3.599695 4.485760 3.908036 10 H 2.772318 2.666270 3.982793 4.699777 4.534386 11 H 2.758098 3.174240 3.519191 4.335592 3.738677 12 C 3.877878 4.274205 4.884524 5.855477 4.989075 13 H 4.274210 4.887138 5.067402 6.104313 4.933197 14 C 4.884520 5.067395 6.019611 6.942204 6.228276 15 H 4.989069 4.933187 6.228273 7.049461 6.611867 16 H 5.855475 6.104307 6.942204 7.906652 7.049464 6 7 8 9 10 6 C 0.000000 7 H 1.099709 0.000000 8 H 1.097967 1.762684 0.000000 9 C 1.548083 2.160753 2.177858 0.000000 10 H 2.177858 2.514595 3.082309 1.097967 0.000000 11 H 2.160753 3.059390 2.514596 1.099709 1.762684 12 C 2.540591 2.758097 2.772319 1.504209 2.140919 13 H 2.873948 3.174247 2.666278 2.209248 3.095700 14 C 3.599691 3.519183 3.982790 2.521577 2.646800 15 H 3.908029 3.738664 4.534381 2.789975 2.459285 16 H 4.485757 4.335586 4.699776 3.511955 3.730950 11 12 13 14 15 11 H 0.000000 12 C 2.142848 0.000000 13 H 2.558546 1.091868 0.000000 14 C 3.226937 1.333519 2.093177 0.000000 15 H 3.544106 2.118141 3.076373 1.088507 0.000000 16 H 4.140070 2.118948 2.436602 1.086846 1.849606 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 -1.879456 0.441046 0.180566 2 1 0 -1.890326 1.531934 0.225526 3 6 0 -2.999177 -0.203169 -0.150321 4 1 0 -3.922395 0.326548 -0.370098 5 1 0 -3.036875 -1.289388 -0.209949 6 6 0 -0.560298 -0.212143 0.490101 7 1 0 -0.243594 0.053237 1.509234 8 1 0 -0.673512 -1.304073 0.470034 9 6 0 0.560299 0.212142 -0.490105 10 1 0 0.673512 1.304072 -0.470038 11 1 0 0.243595 -0.053238 -1.509238 12 6 0 1.879457 -0.441046 -0.180570 13 1 0 1.890331 -1.531933 -0.225541 14 6 0 2.999174 0.203169 0.150329 15 1 0 3.036870 1.289388 0.209966 16 1 0 3.922394 -0.326547 0.370103 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772928 1.3347689 1.3143450 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770391 0.367101 0.684987 -0.024702 -0.035268 0.388361 2 H 0.367101 0.610144 -0.047489 -0.008201 0.006120 -0.056900 3 C 0.684987 -0.047489 5.007051 0.365379 0.368717 -0.032343 4 H -0.024702 -0.008201 0.365379 0.568439 -0.043773 0.004904 5 H -0.035268 0.006120 0.368717 -0.043773 0.574892 -0.012413 6 C 0.388361 -0.056900 -0.032343 0.004904 -0.012413 5.054533 7 H -0.032391 -0.001951 0.000816 -0.000207 0.000154 0.363104 8 H -0.037947 0.005400 -0.006775 0.000054 0.007093 0.367802 9 C -0.041030 -0.002107 -0.001595 -0.000103 0.000191 0.351928 10 H -0.002065 0.004042 0.000082 0.000005 0.000020 -0.038447 11 H 0.000502 -0.000168 0.001651 -0.000051 0.000066 -0.044004 12 C 0.003959 0.000030 -0.000045 0.000002 -0.000008 -0.041030 13 H 0.000030 0.000006 0.000000 0.000000 0.000000 -0.002107 14 C -0.000045 0.000000 -0.000001 0.000000 0.000000 -0.001595 15 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000191 16 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.032391 -0.037947 -0.041030 -0.002065 0.000502 0.003959 2 H -0.001951 0.005400 -0.002107 0.004042 -0.000168 0.000030 3 C 0.000816 -0.006775 -0.001595 0.000082 0.001651 -0.000045 4 H -0.000207 0.000054 -0.000103 0.000005 -0.000051 0.000002 5 H 0.000154 0.007093 0.000191 0.000020 0.000066 -0.000008 6 C 0.363104 0.367802 0.351928 -0.038447 -0.044004 -0.041030 7 H 0.596271 -0.035495 -0.044004 -0.004591 0.006301 0.000502 8 H -0.035495 0.597702 -0.038447 0.005350 -0.004591 -0.002065 9 C -0.044004 -0.038447 5.054533 0.367802 0.363104 0.388361 10 H -0.004591 0.005350 0.367802 0.597703 -0.035495 -0.037947 11 H 0.006301 -0.004591 0.363104 -0.035495 0.596271 -0.032391 12 C 0.000502 -0.002065 0.388361 -0.037947 -0.032391 4.770391 13 H -0.000168 0.004042 -0.056899 0.005400 -0.001951 0.367101 14 C 0.001651 0.000082 -0.032343 -0.006775 0.000816 0.684987 15 H 0.000066 0.000020 -0.012412 0.007093 0.000154 -0.035268 16 H -0.000051 0.000005 0.004904 0.000054 -0.000207 -0.024702 13 14 15 16 1 C 0.000030 -0.000045 -0.000008 0.000002 2 H 0.000006 0.000000 0.000000 0.000000 3 C 0.000000 -0.000001 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.002107 -0.001595 0.000191 -0.000103 7 H -0.000168 0.001651 0.000066 -0.000051 8 H 0.004042 0.000082 0.000020 0.000005 9 C -0.056899 -0.032343 -0.012412 0.004904 10 H 0.005400 -0.006775 0.007093 0.000054 11 H -0.001951 0.000816 0.000154 -0.000207 12 C 0.367101 0.684987 -0.035268 -0.024702 13 H 0.610143 -0.047489 0.006120 -0.008201 14 C -0.047489 5.007050 0.368717 0.365379 15 H 0.006120 0.368717 0.574892 -0.043773 16 H -0.008201 0.365379 -0.043773 0.568439 Mulliken charges: 1 1 C -0.041879 2 H 0.123972 3 C -0.340435 4 H 0.138254 5 H 0.134209 6 C -0.301883 7 H 0.149994 8 H 0.137768 9 C -0.301883 10 H 0.137768 11 H 0.149993 12 C -0.041879 13 H 0.123972 14 C -0.340435 15 H 0.134209 16 H 0.138254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082093 3 C -0.067972 6 C -0.014121 9 C -0.014121 12 C 0.082093 14 C -0.067972 Electronic spatial extent (au): = 926.2720 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= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= -0.1567 XZ= 1.1433 YZ= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= -0.1567 XZ= 1.1433 YZ= 0.4382 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= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5346 YYYY= -100.4546 ZZZZ= -83.7476 XXXY= -8.2918 XXXZ= 27.3127 YYYX= 1.1986 YYYZ= 0.9522 ZZZX= -0.3391 ZZZY= 0.9001 XXYY= -187.1080 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= 0.2014 YYXZ= 0.4446 ZZXY= -0.0973 N-N= 2.114859457260D+02 E-N=-9.649384706355D+02 KE= 2.322230955217D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RB3LYP|6-31G(d)|C6H10|PW1413|01-Fe b-2016|0||# opt b3lyp/6-31g(d) geom=connectivity||anti_2B3LYP||0,1|C,1 .8811983352,-0.4453907348,0.1490499584|H,1.8963513112,-1.5366656344,0. 1164080372|C,2.9983376913,0.2250855547,-0.1350885121|H,3.9235942125,-0 .2840583305,-0.3918121172|H,3.0317692015,1.3129357389,-0.1174033858|C, 0.5595345152,0.1789845423,0.5040214444|H,0.244018588,-0.1593565629,1.5 016861182|H,0.6684636454,1.2700171397,0.5615837628|C,-0.5595314722,-0. 1789917488,-0.5039995917|H,-0.6684598195,-1.2700244395,-0.5615614544|H ,-0.2440159492,0.1593493605,-1.5016643921|C,-1.8811955837,0.4453824738 ,-0.1490273601|H,-1.8963523409,1.5366576832,-0.1163975027|C,-2.9983314 128,-0.225094762,0.1351228149|H,-3.0317599302,-1.3129451887,0.11744645 9|H,-3.9235888918,0.2840485485,0.3918441112||Version=EM64W-G09RevD.01| State=1-A|HF=-234.6117104|RMSD=8.036e-009|RMSF=1.360e-005|Dipole=-0.00 00009,0.0000003,-0.0000016|Quadrupole=-0.1053078,1.8402391,-1.7349314, -0.0634793,-0.8555963,-0.0765282|PG=C01 [X(C6H10)]||@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 01 16:56:32 2016.