Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 196. 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 04-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat IRC st ructure HF Optimisation to Min.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- Boat IRC structure HF Optimisation to Min ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.25003 0.95575 0.14186 C 1.65929 -0.19311 0.39559 C 0.68342 -0.88497 -0.52452 C -0.73323 -0.98665 0.10503 C -1.36782 0.37222 0.26644 C -2.47252 0.75617 -0.33846 H 2.93389 1.40663 0.83569 H 1.85802 -0.70185 1.32413 H -0.84409 1.05568 0.91065 H -3.01925 0.10273 -0.99452 H -2.87838 1.74065 -0.20235 H 2.0753 1.49182 -0.77282 H 1.04106 -1.88962 -0.73328 H 0.61478 -0.35324 -1.46618 H -1.35895 -1.6118 -0.52233 H -0.65064 -1.47213 1.07409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 estimate D2E/DX2 ! ! R2 R(1,7) 1.0735 estimate D2E/DX2 ! ! R3 R(1,12) 1.0745 estimate D2E/DX2 ! ! R4 R(2,3) 1.5092 estimate D2E/DX2 ! ! R5 R(2,8) 1.0773 estimate D2E/DX2 ! ! R6 R(3,4) 1.5536 estimate D2E/DX2 ! ! R7 R(3,13) 1.0867 estimate D2E/DX2 ! ! R8 R(3,14) 1.0836 estimate D2E/DX2 ! ! R9 R(4,5) 1.5084 estimate D2E/DX2 ! ! R10 R(4,15) 1.0844 estimate D2E/DX2 ! ! R11 R(4,16) 1.087 estimate D2E/DX2 ! ! R12 R(5,6) 1.3167 estimate D2E/DX2 ! ! R13 R(5,9) 1.0754 estimate D2E/DX2 ! ! R14 R(6,10) 1.0753 estimate D2E/DX2 ! ! R15 R(6,11) 1.0735 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.8579 estimate D2E/DX2 ! ! A2 A(2,1,12) 121.7661 estimate D2E/DX2 ! ! A3 A(7,1,12) 116.3759 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.9391 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.6994 estimate D2E/DX2 ! ! A6 A(3,2,8) 115.3595 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.875 estimate D2E/DX2 ! ! A8 A(2,3,13) 109.1566 estimate D2E/DX2 ! ! A9 A(2,3,14) 110.2318 estimate D2E/DX2 ! ! A10 A(4,3,13) 108.5089 estimate D2E/DX2 ! ! A11 A(4,3,14) 109.057 estimate D2E/DX2 ! ! A12 A(13,3,14) 107.9138 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.5942 estimate D2E/DX2 ! ! A14 A(3,4,15) 109.2363 estimate D2E/DX2 ! ! A15 A(3,4,16) 108.7363 estimate D2E/DX2 ! ! A16 A(5,4,15) 109.785 estimate D2E/DX2 ! ! A17 A(5,4,16) 109.8105 estimate D2E/DX2 ! ! A18 A(15,4,16) 107.585 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.5067 estimate D2E/DX2 ! ! A20 A(4,5,9) 115.579 estimate D2E/DX2 ! ! A21 A(6,5,9) 119.9008 estimate D2E/DX2 ! ! A22 A(5,6,10) 121.9827 estimate D2E/DX2 ! ! A23 A(5,6,11) 121.76 estimate D2E/DX2 ! ! A24 A(10,6,11) 116.2573 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 179.6881 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 0.2171 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -0.4678 estimate D2E/DX2 ! ! D4 D(12,1,2,8) -179.9388 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -115.792 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 124.1016 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 5.7384 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 63.6994 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -56.407 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -174.7702 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 66.5548 estimate D2E/DX2 ! ! D12 D(2,3,4,15) -171.8654 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -54.72 estimate D2E/DX2 ! ! D14 D(13,3,4,5) -172.9607 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -51.3809 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 65.7645 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -55.6501 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 65.9297 estimate D2E/DX2 ! ! D19 D(14,3,4,16) -176.9249 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 117.2898 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -61.3708 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -3.9717 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 177.3676 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -122.0615 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 59.2778 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 0.9849 estimate D2E/DX2 ! ! D27 D(4,5,6,11) -179.0976 estimate D2E/DX2 ! ! D28 D(9,5,6,10) 179.5914 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -0.4911 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.250032 0.955749 0.141862 2 6 0 1.659289 -0.193111 0.395586 3 6 0 0.683417 -0.884970 -0.524524 4 6 0 -0.733225 -0.986651 0.105028 5 6 0 -1.367824 0.372223 0.266441 6 6 0 -2.472518 0.756174 -0.338462 7 1 0 2.933888 1.406627 0.835694 8 1 0 1.858017 -0.701854 1.324130 9 1 0 -0.844085 1.055680 0.910653 10 1 0 -3.019246 0.102733 -0.994517 11 1 0 -2.878379 1.740645 -0.202350 12 1 0 2.075295 1.491817 -0.772817 13 1 0 1.041056 -1.889624 -0.733282 14 1 0 0.614779 -0.353239 -1.466176 15 1 0 -1.358949 -1.611798 -0.522327 16 1 0 -0.650639 -1.472132 1.074088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316523 0.000000 3 C 2.507309 1.509171 0.000000 4 C 3.560070 2.537371 1.553560 0.000000 5 C 3.666729 3.082157 2.532538 1.508413 0.000000 6 C 4.751107 4.302534 3.562008 2.501852 1.316691 7 H 1.073477 2.092238 3.488012 4.439524 4.460803 8 H 2.073423 1.077268 2.197894 2.877821 3.560674 9 H 3.189763 2.844583 2.856417 2.198281 1.075372 10 H 5.457498 4.889642 3.860850 2.760733 2.095193 11 H 5.199533 4.968639 4.436670 3.483434 2.091440 12 H 1.074495 2.092178 2.765518 3.847233 3.766778 13 H 3.213043 2.129486 1.086653 2.160138 3.452260 14 H 2.640698 2.140748 1.083585 2.164950 2.731112 15 H 4.478637 3.459046 2.167843 1.084395 2.135082 16 H 3.895837 2.726174 2.163337 1.087009 2.137357 6 7 8 9 10 6 C 0.000000 7 H 5.570544 0.000000 8 H 4.862468 2.416973 0.000000 9 H 2.074075 3.794979 3.249807 0.000000 10 H 1.075316 6.363145 5.459961 3.044521 0.000000 11 H 1.073514 5.913675 5.543410 2.417913 1.824864 12 H 4.627358 1.825307 3.042464 3.398097 5.285173 13 H 4.416031 4.112149 2.512204 3.864077 4.530318 14 H 3.468997 3.711334 3.074570 3.124524 3.692765 15 H 2.623192 5.420660 3.819198 3.071474 2.432934 16 H 3.206226 4.603577 2.636134 2.540466 3.517048 11 12 13 14 15 11 H 0.000000 12 H 4.992618 0.000000 13 H 5.368679 3.536291 0.000000 14 H 4.264242 2.453179 1.754800 0.000000 15 H 3.694581 4.635645 2.425224 2.523970 0.000000 16 H 4.112670 4.430211 2.510521 3.050598 1.752070 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.240646 -0.987694 0.133243 2 6 0 1.692142 0.136456 -0.277441 3 6 0 0.655487 0.922357 0.487610 4 6 0 -0.702554 0.975223 -0.265038 5 6 0 -1.344358 -0.387280 -0.348585 6 6 0 -2.501417 -0.701411 0.195666 7 1 0 2.971708 -1.509364 -0.454773 8 1 0 1.975206 0.551498 -1.230396 9 1 0 -0.780829 -1.134249 -0.878585 10 1 0 -3.089332 0.017026 0.738354 11 1 0 -2.911109 -1.690833 0.120629 12 1 0 1.982173 -1.431480 1.077057 13 1 0 1.011479 1.939296 0.628748 14 1 0 0.500588 0.484561 1.466640 15 1 0 -1.367293 1.663422 0.245274 16 1 0 -0.532271 1.364220 -1.265676 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8292715 1.9686049 1.6830075 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9680545913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722913. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692627668 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17326 -11.16848 -11.16827 -11.16783 -11.15855 Alpha occ. eigenvalues -- -11.15425 -1.09976 -1.04959 -0.97674 -0.86566 Alpha occ. eigenvalues -- -0.76641 -0.74700 -0.65335 -0.63734 -0.59997 Alpha occ. eigenvalues -- -0.59649 -0.54865 -0.52215 -0.50766 -0.47380 Alpha occ. eigenvalues -- -0.46450 -0.36960 -0.35242 Alpha virt. eigenvalues -- 0.18471 0.19572 0.29147 0.30100 0.30566 Alpha virt. eigenvalues -- 0.31013 0.33350 0.36011 0.36354 0.37454 Alpha virt. eigenvalues -- 0.38100 0.38883 0.43617 0.50445 0.52538 Alpha virt. eigenvalues -- 0.59888 0.60605 0.86535 0.87515 0.94231 Alpha virt. eigenvalues -- 0.94864 0.96909 1.01327 1.02876 1.04106 Alpha virt. eigenvalues -- 1.08978 1.10143 1.11533 1.11943 1.14143 Alpha virt. eigenvalues -- 1.17330 1.19459 1.29463 1.31544 1.34777 Alpha virt. eigenvalues -- 1.34904 1.38387 1.39947 1.40416 1.43550 Alpha virt. eigenvalues -- 1.44713 1.53289 1.59800 1.63985 1.65608 Alpha virt. eigenvalues -- 1.74126 1.76950 2.00827 2.08751 2.33304 Alpha virt. eigenvalues -- 2.48565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195527 0.541809 -0.079294 0.000506 0.000180 0.000061 2 C 0.541809 5.289620 0.270505 -0.091359 -0.000639 0.000190 3 C -0.079294 0.270505 5.455502 0.248762 -0.091691 0.000436 4 C 0.000506 -0.091359 0.248762 5.462489 0.266472 -0.080733 5 C 0.000180 -0.000639 -0.091691 0.266472 5.290623 0.543939 6 C 0.000061 0.000190 0.000436 -0.080733 0.543939 5.196374 7 H 0.395949 -0.051578 0.002584 -0.000072 0.000004 0.000000 8 H -0.041084 0.397842 -0.040488 0.000118 0.000151 0.000001 9 H 0.001599 0.004114 -0.001445 -0.039383 0.395292 -0.039155 10 H 0.000000 -0.000001 0.000018 -0.001859 -0.054717 0.399697 11 H 0.000001 0.000001 -0.000070 0.002663 -0.051701 0.396730 12 H 0.399420 -0.054323 -0.001813 0.000001 0.000086 0.000006 13 H 0.001167 -0.048430 0.386608 -0.044779 0.004126 -0.000026 14 H 0.001803 -0.048916 0.388819 -0.041662 -0.000300 0.001015 15 H -0.000049 0.003546 -0.037698 0.393781 -0.050369 0.001876 16 H 0.000177 -0.001321 -0.048413 0.383961 -0.047943 0.000939 7 8 9 10 11 12 1 C 0.395949 -0.041084 0.001599 0.000000 0.000001 0.399420 2 C -0.051578 0.397842 0.004114 -0.000001 0.000001 -0.054323 3 C 0.002584 -0.040488 -0.001445 0.000018 -0.000070 -0.001813 4 C -0.000072 0.000118 -0.039383 -0.001859 0.002663 0.000001 5 C 0.000004 0.000151 0.395292 -0.054717 -0.051701 0.000086 6 C 0.000000 0.000001 -0.039155 0.399697 0.396730 0.000006 7 H 0.466612 -0.002089 0.000035 0.000000 0.000000 -0.021377 8 H -0.002089 0.460485 0.000069 0.000000 0.000000 0.002296 9 H 0.000035 0.000069 0.442146 0.002187 -0.001948 0.000042 10 H 0.000000 0.000000 0.002187 0.472704 -0.021985 0.000000 11 H 0.000000 0.000000 -0.001948 -0.021985 0.467843 0.000000 12 H -0.021377 0.002296 0.000042 0.000000 0.000000 0.464688 13 H -0.000062 -0.000733 0.000012 -0.000002 0.000001 0.000054 14 H 0.000055 0.002209 0.000302 0.000057 -0.000012 0.002253 15 H 0.000001 -0.000039 0.002170 0.002384 0.000056 -0.000001 16 H 0.000001 0.001863 -0.000223 0.000073 -0.000065 0.000006 13 14 15 16 1 C 0.001167 0.001803 -0.000049 0.000177 2 C -0.048430 -0.048916 0.003546 -0.001321 3 C 0.386608 0.388819 -0.037698 -0.048413 4 C -0.044779 -0.041662 0.393781 0.383961 5 C 0.004126 -0.000300 -0.050369 -0.047943 6 C -0.000026 0.001015 0.001876 0.000939 7 H -0.000062 0.000055 0.000001 0.000001 8 H -0.000733 0.002209 -0.000039 0.001863 9 H 0.000012 0.000302 0.002170 -0.000223 10 H -0.000002 0.000057 0.002384 0.000073 11 H 0.000001 -0.000012 0.000056 -0.000065 12 H 0.000054 0.002253 -0.000001 0.000006 13 H 0.504404 -0.021916 -0.002100 -0.000516 14 H -0.021916 0.489665 -0.000840 0.003157 15 H -0.002100 -0.000840 0.491832 -0.023270 16 H -0.000516 0.003157 -0.023270 0.513977 Mulliken charges: 1 1 C -0.417773 2 C -0.211062 3 C -0.452321 4 C -0.458908 5 C -0.203514 6 C -0.421351 7 H 0.209937 8 H 0.219399 9 H 0.234185 10 H 0.201445 11 H 0.208486 12 H 0.208662 13 H 0.222192 14 H 0.224309 15 H 0.218718 16 H 0.217595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000827 2 C 0.008337 3 C -0.005820 4 C -0.022595 5 C 0.030671 6 C -0.011421 Electronic spatial extent (au): = 764.4494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1549 Y= 0.2925 Z= -0.0515 Tot= 0.3350 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1818 YY= -37.4193 ZZ= -39.1076 XY= -0.7714 XZ= -2.2400 YZ= -0.1156 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2789 YY= 1.4836 ZZ= -0.2047 XY= -0.7714 XZ= -2.2400 YZ= -0.1156 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.0889 YYY= -0.5557 ZZZ= -0.0697 XYY= 0.0293 XXY= -4.8903 XXZ= 1.1505 XZZ= 3.5105 YZZ= 0.7307 YYZ= 0.0570 XYZ= -1.8327 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -756.0084 YYYY= -216.9109 ZZZZ= -91.6632 XXXY= -9.6632 XXXZ= -31.4141 YYYX= 2.6931 YYYZ= 1.4318 ZZZX= -2.9494 ZZZY= -2.7550 XXYY= -146.4809 XXZZ= -142.7841 YYZZ= -51.7019 XXYZ= 1.4694 YYXZ= 0.0740 ZZXY= -3.0730 N-N= 2.179680545913D+02 E-N=-9.741570399042D+02 KE= 2.312791313111D+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 0.000110650 -0.000121800 0.000044408 2 6 0.000061551 0.000048643 0.000024198 3 6 0.000028182 0.000047110 -0.000005945 4 6 0.000015121 0.000057860 -0.000011075 5 6 -0.000359714 0.000305973 -0.000247226 6 6 0.000132894 -0.000332014 0.000183147 7 1 0.000002217 -0.000018470 -0.000001792 8 1 -0.000006633 0.000017838 -0.000019891 9 1 -0.000208316 -0.000165418 -0.000260561 10 1 0.000209689 0.000166822 0.000278010 11 1 -0.000020528 -0.000028752 -0.000010332 12 1 0.000021292 -0.000027737 0.000029338 13 1 -0.000000948 0.000009138 -0.000002568 14 1 0.000005847 0.000001663 0.000006630 15 1 0.000011661 0.000017864 0.000017713 16 1 -0.000002966 0.000021280 -0.000024056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359714 RMS 0.000127670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000647197 RMS 0.000161268 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00645 0.00655 0.01713 0.01719 Eigenvalues --- 0.03191 0.03191 0.03193 0.03193 0.04159 Eigenvalues --- 0.04178 0.05431 0.05441 0.09147 0.09170 Eigenvalues --- 0.12707 0.12727 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21978 Eigenvalues --- 0.22000 0.22001 0.27351 0.31434 0.31511 Eigenvalues --- 0.35161 0.35202 0.35468 0.35565 0.36326 Eigenvalues --- 0.36559 0.36566 0.36668 0.36789 0.36794 Eigenvalues --- 0.62763 0.62806 RFO step: Lambda=-4.85357257D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03218904 RMS(Int)= 0.00024983 Iteration 2 RMS(Cart)= 0.00038110 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48787 -0.00010 0.00000 -0.00016 -0.00016 2.48771 R2 2.02858 -0.00001 0.00000 -0.00002 -0.00002 2.02856 R3 2.03050 -0.00004 0.00000 -0.00012 -0.00012 2.03039 R4 2.85192 0.00012 0.00000 0.00039 0.00039 2.85231 R5 2.03574 -0.00003 0.00000 -0.00007 -0.00007 2.03567 R6 2.93580 0.00017 0.00000 0.00062 0.00062 2.93642 R7 2.05348 -0.00001 0.00000 -0.00002 -0.00002 2.05345 R8 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04766 R9 2.85049 0.00005 0.00000 0.00016 0.00016 2.85064 R10 2.04921 -0.00003 0.00000 -0.00008 -0.00008 2.04913 R11 2.05415 -0.00003 0.00000 -0.00009 -0.00009 2.05406 R12 2.48819 -0.00053 0.00000 -0.00085 -0.00085 2.48733 R13 2.03216 -0.00036 0.00000 -0.00099 -0.00099 2.03117 R14 2.03205 -0.00038 0.00000 -0.00103 -0.00103 2.03102 R15 2.02865 -0.00002 0.00000 -0.00005 -0.00005 2.02859 A1 2.12682 -0.00002 0.00000 -0.00012 -0.00012 2.12670 A2 2.12522 0.00001 0.00000 0.00007 0.00007 2.12529 A3 2.03114 0.00001 0.00000 0.00004 0.00004 2.03119 A4 2.18060 0.00024 0.00000 0.00111 0.00111 2.18171 A5 2.08915 -0.00012 0.00000 -0.00056 -0.00056 2.08859 A6 2.01340 -0.00012 0.00000 -0.00052 -0.00052 2.01288 A7 1.95259 0.00022 0.00000 0.00111 0.00111 1.95369 A8 1.90514 -0.00016 0.00000 -0.00244 -0.00244 1.90270 A9 1.92391 0.00002 0.00000 0.00189 0.00188 1.92579 A10 1.89384 -0.00012 0.00000 -0.00195 -0.00195 1.89189 A11 1.90340 0.00001 0.00000 0.00152 0.00152 1.90492 A12 1.88345 0.00003 0.00000 -0.00024 -0.00023 1.88322 A13 1.94769 0.00065 0.00000 0.00322 0.00322 1.95091 A14 1.90653 -0.00007 0.00000 0.00007 0.00007 1.90661 A15 1.89781 -0.00028 0.00000 -0.00142 -0.00142 1.89639 A16 1.91611 -0.00030 0.00000 -0.00163 -0.00163 1.91448 A17 1.91655 -0.00009 0.00000 0.00017 0.00017 1.91673 A18 1.87771 0.00009 0.00000 -0.00055 -0.00055 1.87716 A19 2.17305 -0.00009 0.00000 -0.00041 -0.00041 2.17264 A20 2.01723 0.00012 0.00000 0.00071 0.00071 2.01794 A21 2.09266 -0.00003 0.00000 -0.00021 -0.00021 2.09246 A22 2.12900 -0.00011 0.00000 -0.00067 -0.00067 2.12833 A23 2.12511 0.00008 0.00000 0.00051 0.00051 2.12563 A24 2.02907 0.00002 0.00000 0.00015 0.00015 2.02923 D1 3.13615 0.00004 0.00000 0.00219 0.00219 3.13834 D2 0.00379 -0.00002 0.00000 -0.00158 -0.00158 0.00221 D3 -0.00817 0.00002 0.00000 0.00142 0.00142 -0.00674 D4 -3.14052 -0.00005 0.00000 -0.00235 -0.00235 3.14032 D5 -2.02095 -0.00019 0.00000 -0.01323 -0.01323 -2.03418 D6 2.16598 -0.00006 0.00000 -0.00987 -0.00987 2.15611 D7 0.10015 -0.00001 0.00000 -0.00922 -0.00922 0.09093 D8 1.11176 -0.00013 0.00000 -0.00961 -0.00961 1.10216 D9 -0.98449 0.00000 0.00000 -0.00625 -0.00625 -0.99074 D10 -3.05032 0.00005 0.00000 -0.00560 -0.00560 -3.05592 D11 1.16160 0.00023 0.00000 0.03694 0.03694 1.19854 D12 -2.99962 0.00022 0.00000 0.03703 0.03703 -2.96258 D13 -0.95504 0.00012 0.00000 0.03562 0.03562 -0.91943 D14 -3.01873 0.00008 0.00000 0.03330 0.03330 -2.98543 D15 -0.89677 0.00007 0.00000 0.03340 0.03340 -0.86337 D16 1.14781 -0.00003 0.00000 0.03198 0.03198 1.17979 D17 -0.97128 0.00005 0.00000 0.03277 0.03276 -0.93851 D18 1.15069 0.00004 0.00000 0.03286 0.03286 1.18355 D19 -3.08792 -0.00006 0.00000 0.03145 0.03145 -3.05648 D20 2.04709 0.00019 0.00000 0.01923 0.01923 2.06632 D21 -1.07112 0.00011 0.00000 0.01422 0.01422 -1.05691 D22 -0.06932 0.00006 0.00000 0.01812 0.01812 -0.05120 D23 3.09565 -0.00002 0.00000 0.01311 0.01311 3.10876 D24 -2.13037 0.00020 0.00000 0.01967 0.01967 -2.11071 D25 1.03459 0.00011 0.00000 0.01465 0.01465 1.04925 D26 0.01719 0.00000 0.00000 -0.00132 -0.00132 0.01587 D27 -3.12584 -0.00006 0.00000 -0.00295 -0.00295 -3.12879 D28 3.13446 0.00009 0.00000 0.00391 0.00391 3.13837 D29 -0.00857 0.00003 0.00000 0.00228 0.00227 -0.00630 Item Value Threshold Converged? Maximum Force 0.000647 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.077451 0.001800 NO RMS Displacement 0.032111 0.001200 NO Predicted change in Energy=-2.458228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.279305 0.941597 0.153663 2 6 0 1.670031 -0.199782 0.396665 3 6 0 0.682690 -0.868347 -0.528752 4 6 0 -0.731413 -0.970863 0.107152 5 6 0 -1.380095 0.383460 0.250608 6 6 0 -2.501568 0.738878 -0.339703 7 1 0 2.971905 1.373666 0.850765 8 1 0 1.863547 -0.721694 1.318934 9 1 0 -0.855294 1.086740 0.871314 10 1 0 -3.051533 0.063533 -0.969447 11 1 0 -2.919364 1.719982 -0.216206 12 1 0 2.112332 1.489689 -0.755251 13 1 0 1.031575 -1.872760 -0.752856 14 1 0 0.613604 -0.323602 -1.462893 15 1 0 -1.354205 -1.610993 -0.507818 16 1 0 -0.640610 -1.441235 1.082853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316438 0.000000 3 C 2.508140 1.509377 0.000000 4 C 3.567084 2.538763 1.553888 0.000000 5 C 3.702988 3.108822 2.535646 1.508495 0.000000 6 C 4.810535 4.338843 3.571891 2.501268 1.316241 7 H 1.073466 2.092085 3.488581 4.445710 4.503399 8 H 2.072981 1.077229 2.197698 2.874773 3.589415 9 H 3.218975 2.873621 2.854460 2.198413 1.074847 10 H 5.518171 4.922273 3.873892 2.758986 2.093942 11 H 5.269615 5.012350 4.446563 3.483151 2.091305 12 H 1.074434 2.092092 2.766860 3.858101 3.799019 13 H 3.209239 2.127882 1.086641 2.158971 3.451611 14 H 2.643585 2.142271 1.083578 2.166347 2.722289 15 H 4.489506 3.457689 2.168156 1.084355 2.133945 16 H 3.881647 2.711295 2.162543 1.086963 2.137518 6 7 8 9 10 6 C 0.000000 7 H 5.637293 0.000000 8 H 4.892707 2.416231 0.000000 9 H 2.073111 3.837995 3.295891 0.000000 10 H 1.074770 6.427397 5.478256 3.042832 0.000000 11 H 1.073486 5.997117 5.585220 2.417454 1.824463 12 H 4.693024 1.825271 3.042097 3.408062 5.361465 13 H 4.412986 4.108012 2.511861 3.867408 4.524148 14 H 3.477745 3.714205 3.075614 3.097620 3.718413 15 H 2.620419 5.428551 3.805497 3.070616 2.428593 16 H 3.199957 4.585607 2.616157 2.545878 3.505541 11 12 13 14 15 11 H 0.000000 12 H 5.065726 0.000000 13 H 5.367095 3.531869 0.000000 14 H 4.267590 2.456617 1.754634 0.000000 15 H 3.691904 4.657503 2.412574 2.538073 0.000000 16 H 4.107745 4.421270 2.520366 3.050079 1.751648 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.271110 -0.973625 0.128575 2 6 0 1.703577 0.142983 -0.276520 3 6 0 0.653202 0.908328 0.491059 4 6 0 -0.700497 0.958892 -0.270198 5 6 0 -1.357338 -0.397558 -0.334709 6 6 0 -2.530264 -0.683272 0.189793 7 1 0 3.012576 -1.478528 -0.461028 8 1 0 1.982664 0.569082 -1.225716 9 1 0 -0.794008 -1.163343 -0.836236 10 1 0 -3.119893 0.055822 0.700878 11 1 0 -2.952517 -1.668294 0.128101 12 1 0 2.019155 -1.427319 1.069366 13 1 0 0.998724 1.927106 0.644332 14 1 0 0.496707 0.459658 1.464889 15 1 0 -1.362030 1.662083 0.223484 16 1 0 -0.520112 1.329250 -1.276072 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9866604 1.9322662 1.6632409 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6596551759 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat IRC structure HF Optimisation to Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001046 0.000287 -0.000265 Ang= 0.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722914. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692642298 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032397 0.000033124 0.000001547 2 6 -0.000216191 0.000167639 -0.000109884 3 6 0.000003278 -0.000162347 0.000232132 4 6 0.000030005 -0.000015556 -0.000212864 5 6 0.000212570 -0.000134396 0.000104046 6 6 -0.000184660 -0.000031125 0.000124460 7 1 0.000002533 -0.000010638 -0.000010025 8 1 -0.000121891 0.000015029 0.000022344 9 1 0.000271736 0.000141020 -0.000025131 10 1 0.000000475 0.000007420 -0.000068052 11 1 0.000009659 -0.000003502 -0.000007419 12 1 -0.000018484 0.000037133 0.000002326 13 1 0.000038598 -0.000031299 -0.000078620 14 1 0.000049653 -0.000002088 0.000035456 15 1 -0.000008792 0.000000549 -0.000036041 16 1 -0.000100885 -0.000010963 0.000025725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271736 RMS 0.000100193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507436 RMS 0.000131416 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.46D-05 DEPred=-2.46D-05 R= 5.95D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3772D-01 Trust test= 5.95D-01 RLast= 1.13D-01 DXMaxT set to 3.38D-01 ITU= 1 0 Eigenvalues --- 0.00333 0.00496 0.00655 0.01713 0.01738 Eigenvalues --- 0.03191 0.03192 0.03193 0.03205 0.04102 Eigenvalues --- 0.04577 0.05436 0.05498 0.09172 0.09181 Eigenvalues --- 0.12698 0.12802 0.15983 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16065 0.21734 0.21987 Eigenvalues --- 0.22000 0.24256 0.27673 0.31473 0.31654 Eigenvalues --- 0.35162 0.35208 0.35471 0.35565 0.36325 Eigenvalues --- 0.36511 0.36666 0.36788 0.36793 0.36890 Eigenvalues --- 0.62773 0.62874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.53813843D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71883 0.28117 Iteration 1 RMS(Cart)= 0.01096628 RMS(Int)= 0.00004381 Iteration 2 RMS(Cart)= 0.00006332 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48771 0.00006 0.00004 -0.00003 0.00002 2.48773 R2 2.02856 -0.00001 0.00001 -0.00003 -0.00002 2.02853 R3 2.03039 0.00002 0.00003 -0.00003 0.00000 2.03039 R4 2.85231 -0.00016 -0.00011 -0.00013 -0.00024 2.85207 R5 2.03567 -0.00001 0.00002 -0.00006 -0.00004 2.03562 R6 2.93642 -0.00025 -0.00017 -0.00027 -0.00045 2.93598 R7 2.05345 0.00006 0.00001 0.00010 0.00011 2.05356 R8 2.04766 -0.00003 0.00000 -0.00008 -0.00008 2.04759 R9 2.85064 -0.00014 -0.00004 -0.00022 -0.00027 2.85038 R10 2.04913 0.00003 0.00002 0.00000 0.00003 2.04916 R11 2.05406 0.00002 0.00002 -0.00001 0.00001 2.05407 R12 2.48733 0.00012 0.00024 -0.00038 -0.00014 2.48720 R13 2.03117 0.00021 0.00028 -0.00018 0.00010 2.03126 R14 2.03102 0.00003 0.00029 -0.00055 -0.00026 2.03076 R15 2.02859 -0.00001 0.00002 -0.00005 -0.00003 2.02856 A1 2.12670 -0.00001 0.00003 -0.00013 -0.00009 2.12661 A2 2.12529 0.00002 -0.00002 0.00014 0.00012 2.12541 A3 2.03119 -0.00001 -0.00001 -0.00001 -0.00003 2.03116 A4 2.18171 0.00006 -0.00031 0.00086 0.00055 2.18226 A5 2.08859 0.00003 0.00016 -0.00017 -0.00001 2.08858 A6 2.01288 -0.00009 0.00015 -0.00070 -0.00055 2.01233 A7 1.95369 -0.00051 -0.00031 -0.00111 -0.00142 1.95227 A8 1.90270 0.00025 0.00069 0.00028 0.00097 1.90367 A9 1.92579 0.00002 -0.00053 -0.00006 -0.00059 1.92520 A10 1.89189 0.00016 0.00055 0.00008 0.00063 1.89252 A11 1.90492 0.00018 -0.00043 0.00090 0.00048 1.90540 A12 1.88322 -0.00009 0.00007 -0.00006 0.00000 1.88322 A13 1.95091 -0.00045 -0.00091 0.00035 -0.00056 1.95035 A14 1.90661 0.00019 -0.00002 0.00159 0.00157 1.90818 A15 1.89639 0.00012 0.00040 -0.00124 -0.00084 1.89555 A16 1.91448 0.00022 0.00046 0.00071 0.00117 1.91564 A17 1.91673 0.00000 -0.00005 -0.00127 -0.00132 1.91541 A18 1.87716 -0.00007 0.00015 -0.00016 -0.00001 1.87716 A19 2.17264 0.00006 0.00012 -0.00005 0.00007 2.17271 A20 2.01794 -0.00012 -0.00020 -0.00010 -0.00030 2.01764 A21 2.09246 0.00006 0.00006 0.00018 0.00024 2.09270 A22 2.12833 0.00002 0.00019 -0.00030 -0.00011 2.12822 A23 2.12563 -0.00001 -0.00014 0.00025 0.00010 2.12573 A24 2.02923 -0.00001 -0.00004 0.00005 0.00001 2.02923 D1 3.13834 -0.00001 -0.00062 0.00065 0.00003 3.13837 D2 0.00221 0.00003 0.00044 0.00017 0.00061 0.00283 D3 -0.00674 0.00001 -0.00040 0.00061 0.00021 -0.00653 D4 3.14032 0.00005 0.00066 0.00013 0.00079 3.14111 D5 -2.03418 0.00005 0.00372 -0.00788 -0.00416 -2.03834 D6 2.15611 0.00000 0.00278 -0.00747 -0.00470 2.15141 D7 0.09093 -0.00005 0.00259 -0.00753 -0.00494 0.08599 D8 1.10216 0.00001 0.00270 -0.00742 -0.00472 1.09744 D9 -0.99074 -0.00004 0.00176 -0.00701 -0.00526 -0.99599 D10 -3.05592 -0.00009 0.00157 -0.00707 -0.00550 -3.06141 D11 1.19854 -0.00028 -0.01039 -0.00375 -0.01413 1.18441 D12 -2.96258 -0.00017 -0.01041 -0.00154 -0.01195 -2.97453 D13 -0.91943 -0.00008 -0.01001 -0.00154 -0.01156 -0.93098 D14 -2.98543 -0.00017 -0.00936 -0.00403 -0.01339 -2.99882 D15 -0.86337 -0.00006 -0.00939 -0.00182 -0.01121 -0.87458 D16 1.17979 0.00003 -0.00899 -0.00182 -0.01082 1.16897 D17 -0.93851 -0.00009 -0.00921 -0.00355 -0.01277 -0.95128 D18 1.18355 0.00003 -0.00924 -0.00134 -0.01058 1.17297 D19 -3.05648 0.00012 -0.00884 -0.00135 -0.01019 -3.06667 D20 2.06632 0.00016 -0.00541 0.02276 0.01736 2.08368 D21 -1.05691 0.00018 -0.00400 0.02065 0.01665 -1.04026 D22 -0.05120 0.00007 -0.00510 0.02004 0.01494 -0.03626 D23 3.10876 0.00009 -0.00369 0.01792 0.01423 3.12299 D24 -2.11071 0.00002 -0.00553 0.02057 0.01504 -2.09567 D25 1.04925 0.00004 -0.00412 0.01845 0.01433 1.06358 D26 0.01587 -0.00004 0.00037 -0.00142 -0.00105 0.01482 D27 -3.12879 0.00002 0.00083 -0.00111 -0.00028 -3.12908 D28 3.13837 -0.00006 -0.00110 0.00078 -0.00032 3.13805 D29 -0.00630 0.00000 -0.00064 0.00109 0.00045 -0.00585 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.027686 0.001800 NO RMS Displacement 0.010968 0.001200 NO Predicted change in Energy=-1.040015D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276612 0.943505 0.152678 2 6 0 1.664675 -0.195654 0.399426 3 6 0 0.685859 -0.872207 -0.529028 4 6 0 -0.731647 -0.973418 0.098881 5 6 0 -1.375165 0.382653 0.247492 6 6 0 -2.501726 0.740424 -0.331439 7 1 0 2.962759 1.381086 0.852698 8 1 0 1.848897 -0.709626 1.328010 9 1 0 -0.842154 1.084841 0.862501 10 1 0 -3.059416 0.066174 -0.955299 11 1 0 -2.915781 1.722663 -0.204561 12 1 0 2.118345 1.484232 -0.762185 13 1 0 1.038307 -1.877099 -0.745564 14 1 0 0.622104 -0.332430 -1.466380 15 1 0 -1.354369 -1.608717 -0.521175 16 1 0 -0.646394 -1.448158 1.072973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316448 0.000000 3 C 2.508392 1.509249 0.000000 4 C 3.567508 2.537243 1.553652 0.000000 5 C 3.695812 3.098089 2.534853 1.508354 0.000000 6 C 4.807091 4.332356 3.577753 2.501121 1.316169 7 H 1.073453 2.092029 3.488663 4.445286 4.492296 8 H 2.072966 1.077206 2.197198 2.870462 3.571438 9 H 3.201644 2.852770 2.846263 2.198126 1.074898 10 H 5.520011 4.921470 3.884501 2.758723 2.093696 11 H 5.262666 5.002531 4.450892 3.483012 2.091285 12 H 1.074435 2.092170 2.767524 3.860562 3.799676 13 H 3.208745 2.128519 1.086699 2.159274 3.452172 14 H 2.643247 2.141704 1.083538 2.166460 2.727230 15 H 4.489091 3.458161 2.169110 1.084369 2.134675 16 H 3.887281 2.713571 2.161717 1.086968 2.136444 6 7 8 9 10 6 C 0.000000 7 H 5.627897 0.000000 8 H 4.876918 2.416131 0.000000 9 H 2.073233 3.816440 3.267807 0.000000 10 H 1.074631 6.423740 5.468720 3.042750 0.000000 11 H 1.073468 5.982616 5.564796 2.417719 1.824334 12 H 4.699345 1.825246 3.042127 3.400540 5.371907 13 H 4.422076 4.107764 2.513912 3.859416 4.540004 14 H 3.492480 3.713883 3.075047 3.094575 3.738138 15 H 2.621238 5.428078 3.806410 3.071185 2.429179 16 H 3.194451 4.591201 2.614756 2.549255 3.497107 11 12 13 14 15 11 H 0.000000 12 H 5.070524 0.000000 13 H 5.374550 3.530624 0.000000 14 H 4.281615 2.456601 1.754652 0.000000 15 H 3.692742 4.656625 2.418115 2.535501 0.000000 16 H 4.103208 4.428374 2.515807 3.049959 1.751660 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.268997 -0.973629 0.131442 2 6 0 1.698119 0.138328 -0.281698 3 6 0 0.656439 0.914668 0.486437 4 6 0 -0.702083 0.960758 -0.265979 5 6 0 -1.352728 -0.398613 -0.328436 6 6 0 -2.529168 -0.686124 0.186954 7 1 0 3.003893 -1.486454 -0.459524 8 1 0 1.967221 0.551938 -1.239239 9 1 0 -0.781747 -1.164672 -0.820919 10 1 0 -3.125925 0.053247 0.688992 11 1 0 -2.946971 -1.673132 0.127045 12 1 0 2.026467 -1.415464 1.080320 13 1 0 1.005761 1.933952 0.627681 14 1 0 0.506225 0.475409 1.465488 15 1 0 -1.363947 1.661477 0.230796 16 1 0 -0.528436 1.331365 -1.272953 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9725215 1.9370701 1.6647797 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7213204161 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat IRC structure HF Optimisation to Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001701 -0.000372 -0.000142 Ang= 0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722941. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692656215 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012012 -0.000004040 -0.000023163 2 6 -0.000009883 0.000006511 -0.000033507 3 6 -0.000092678 -0.000062533 0.000087659 4 6 0.000155299 0.000032461 0.000055832 5 6 0.000047460 -0.000095654 -0.000003910 6 6 -0.000170707 0.000081027 0.000067705 7 1 0.000002213 -0.000004281 -0.000000937 8 1 -0.000038939 0.000001541 0.000047907 9 1 0.000181621 0.000079378 -0.000043650 10 1 -0.000060368 -0.000040801 -0.000141982 11 1 -0.000016936 -0.000002240 0.000036457 12 1 -0.000011476 0.000021442 -0.000009590 13 1 0.000035476 0.000020299 -0.000031074 14 1 0.000006865 0.000016470 -0.000024039 15 1 0.000045118 0.000047106 -0.000051835 16 1 -0.000085077 -0.000096685 0.000068126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181621 RMS 0.000065613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239241 RMS 0.000053654 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= -1.39D-05 DEPred=-1.04D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.36D-02 DXNew= 5.6798D-01 1.6073D-01 Trust test= 1.34D+00 RLast= 5.36D-02 DXMaxT set to 3.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00359 0.00650 0.01715 0.01737 Eigenvalues --- 0.03190 0.03192 0.03197 0.03216 0.04228 Eigenvalues --- 0.04776 0.05437 0.05550 0.09152 0.09179 Eigenvalues --- 0.12753 0.12791 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16077 0.21807 0.21989 Eigenvalues --- 0.22241 0.24326 0.27507 0.31466 0.31744 Eigenvalues --- 0.35184 0.35252 0.35483 0.35607 0.36338 Eigenvalues --- 0.36666 0.36679 0.36790 0.36794 0.37007 Eigenvalues --- 0.62819 0.63484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-7.58158584D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.77016 -0.57870 -0.19146 Iteration 1 RMS(Cart)= 0.01226069 RMS(Int)= 0.00006684 Iteration 2 RMS(Cart)= 0.00009794 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48773 0.00002 -0.00002 0.00002 0.00001 2.48773 R2 2.02853 0.00000 -0.00002 0.00001 -0.00002 2.02852 R3 2.03039 0.00002 -0.00002 0.00009 0.00007 2.03045 R4 2.85207 -0.00003 -0.00011 -0.00001 -0.00012 2.85195 R5 2.03562 0.00003 -0.00005 0.00018 0.00013 2.03576 R6 2.93598 -0.00009 -0.00022 -0.00030 -0.00052 2.93546 R7 2.05356 0.00000 0.00008 -0.00007 0.00001 2.05358 R8 2.04759 0.00003 -0.00006 0.00018 0.00012 2.04771 R9 2.85038 0.00002 -0.00018 0.00027 0.00010 2.85047 R10 2.04916 -0.00002 0.00001 -0.00014 -0.00014 2.04902 R11 2.05407 0.00010 -0.00001 0.00048 0.00047 2.05454 R12 2.48720 0.00024 -0.00027 0.00065 0.00038 2.48758 R13 2.03126 0.00012 -0.00012 0.00040 0.00028 2.03154 R14 2.03076 0.00014 -0.00040 0.00070 0.00030 2.03105 R15 2.02856 0.00001 -0.00004 0.00005 0.00002 2.02858 A1 2.12661 -0.00001 -0.00009 -0.00004 -0.00013 2.12648 A2 2.12541 0.00001 0.00011 0.00004 0.00014 2.12555 A3 2.03116 0.00000 -0.00001 0.00000 -0.00001 2.03115 A4 2.18226 -0.00003 0.00064 -0.00042 0.00022 2.18248 A5 2.08858 0.00003 -0.00011 0.00018 0.00007 2.08865 A6 2.01233 0.00001 -0.00052 0.00024 -0.00029 2.01205 A7 1.95227 -0.00006 -0.00088 0.00043 -0.00046 1.95182 A8 1.90367 0.00002 0.00028 -0.00032 -0.00004 1.90363 A9 1.92520 -0.00001 -0.00010 -0.00015 -0.00025 1.92495 A10 1.89252 0.00005 0.00011 0.00038 0.00050 1.89301 A11 1.90540 0.00003 0.00066 -0.00009 0.00057 1.90597 A12 1.88322 -0.00002 -0.00004 -0.00027 -0.00031 1.88291 A13 1.95035 -0.00007 0.00019 0.00014 0.00032 1.95067 A14 1.90818 0.00000 0.00122 -0.00127 -0.00005 1.90813 A15 1.89555 0.00006 -0.00092 0.00124 0.00032 1.89587 A16 1.91564 0.00003 0.00059 -0.00094 -0.00035 1.91530 A17 1.91541 0.00001 -0.00098 0.00102 0.00004 1.91545 A18 1.87716 -0.00002 -0.00011 -0.00020 -0.00030 1.87685 A19 2.17271 0.00010 -0.00003 0.00076 0.00073 2.17344 A20 2.01764 -0.00012 -0.00010 -0.00094 -0.00104 2.01660 A21 2.09270 0.00002 0.00015 0.00017 0.00032 2.09301 A22 2.12822 0.00005 -0.00021 0.00056 0.00035 2.12857 A23 2.12573 -0.00003 0.00018 -0.00037 -0.00020 2.12553 A24 2.02923 -0.00002 0.00004 -0.00019 -0.00015 2.02908 D1 3.13837 0.00000 0.00044 -0.00025 0.00020 3.13857 D2 0.00283 0.00001 0.00017 0.00038 0.00055 0.00338 D3 -0.00653 0.00001 0.00043 0.00010 0.00053 -0.00600 D4 3.14111 0.00002 0.00016 0.00073 0.00089 -3.14119 D5 -2.03834 0.00001 -0.00574 -0.00194 -0.00768 -2.04602 D6 2.15141 -0.00002 -0.00551 -0.00248 -0.00798 2.14343 D7 0.08599 -0.00001 -0.00557 -0.00187 -0.00744 0.07855 D8 1.09744 0.00000 -0.00548 -0.00254 -0.00802 1.08942 D9 -0.99599 -0.00004 -0.00524 -0.00308 -0.00832 -1.00432 D10 -3.06141 -0.00002 -0.00531 -0.00247 -0.00778 -3.06919 D11 1.18441 -0.00002 -0.00381 0.00081 -0.00301 1.18140 D12 -2.97453 -0.00004 -0.00211 -0.00116 -0.00327 -2.97780 D13 -0.93098 -0.00003 -0.00208 -0.00140 -0.00348 -0.93446 D14 -2.99882 -0.00001 -0.00394 0.00093 -0.00301 -3.00183 D15 -0.87458 -0.00002 -0.00224 -0.00103 -0.00327 -0.87785 D16 1.16897 -0.00001 -0.00221 -0.00127 -0.00348 1.16549 D17 -0.95128 0.00001 -0.00356 0.00077 -0.00279 -0.95406 D18 1.17297 -0.00001 -0.00186 -0.00119 -0.00305 1.16992 D19 -3.06667 0.00000 -0.00183 -0.00143 -0.00326 -3.06992 D20 2.08368 0.00003 0.01705 0.00634 0.02339 2.10707 D21 -1.04026 0.00003 0.01554 0.00701 0.02255 -1.01770 D22 -0.03626 0.00006 0.01498 0.00850 0.02348 -0.01278 D23 3.12299 0.00007 0.01347 0.00917 0.02264 -3.13755 D24 -2.09567 0.00006 0.01535 0.00869 0.02403 -2.07164 D25 1.06358 0.00007 0.01384 0.00936 0.02320 1.08678 D26 0.01482 -0.00006 -0.00106 -0.00249 -0.00355 0.01127 D27 -3.12908 -0.00003 -0.00078 -0.00159 -0.00238 -3.13146 D28 3.13805 -0.00006 0.00050 -0.00320 -0.00270 3.13535 D29 -0.00585 -0.00004 0.00078 -0.00230 -0.00152 -0.00737 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.041238 0.001800 NO RMS Displacement 0.012257 0.001200 NO Predicted change in Energy=-4.652798D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.282361 0.941196 0.154627 2 6 0 1.662967 -0.193583 0.402970 3 6 0 0.688980 -0.871414 -0.529520 4 6 0 -0.731176 -0.971700 0.091830 5 6 0 -1.374079 0.384807 0.239651 6 6 0 -2.510705 0.737152 -0.323171 7 1 0 2.964635 1.379622 0.857883 8 1 0 1.836501 -0.702671 1.336373 9 1 0 -0.831444 1.091942 0.840678 10 1 0 -3.076998 0.058663 -0.934836 11 1 0 -2.924296 1.719482 -0.195401 12 1 0 2.134227 1.477455 -0.764593 13 1 0 1.042851 -1.876416 -0.743238 14 1 0 0.630238 -0.332752 -1.467916 15 1 0 -1.351919 -1.605114 -0.531998 16 1 0 -0.651235 -1.448403 1.065689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316452 0.000000 3 C 2.508481 1.509186 0.000000 4 C 3.569947 2.536572 1.553376 0.000000 5 C 3.699507 3.095941 2.534941 1.508405 0.000000 6 C 4.821142 4.337405 3.587206 2.501824 1.316372 7 H 1.073444 2.091950 3.488646 4.446861 4.494029 8 H 2.073068 1.077277 2.197006 2.866048 3.562756 9 H 3.192048 2.840113 2.836177 2.197600 1.075047 10 H 5.539723 4.931594 3.900246 2.760176 2.094212 11 H 5.276128 5.006080 4.458715 3.483494 2.091363 12 H 1.074469 2.092285 2.767884 3.865534 3.809277 13 H 3.206475 2.128442 1.086706 2.159404 3.452644 14 H 2.642934 2.141521 1.083602 2.166682 2.729095 15 H 4.490339 3.457763 2.168777 1.084295 2.134413 16 H 3.891812 2.714645 2.161894 1.087216 2.136703 6 7 8 9 10 6 C 0.000000 7 H 5.637996 0.000000 8 H 4.870870 2.416108 0.000000 9 H 2.073726 3.807002 3.253349 0.000000 10 H 1.074788 6.438952 5.466305 3.043457 0.000000 11 H 1.073478 5.992029 5.556829 2.418118 1.824390 12 H 4.724224 1.825261 3.042310 3.394218 5.403593 13 H 4.431135 4.105925 2.516414 3.851353 4.555700 14 H 3.510079 3.713620 3.075052 3.081537 3.765764 15 H 2.621565 5.428909 3.804108 3.070707 2.430294 16 H 3.187979 4.595152 2.611172 2.556650 3.486786 11 12 13 14 15 11 H 0.000000 12 H 5.096195 0.000000 13 H 5.382273 3.527040 0.000000 14 H 4.297169 2.456317 1.754511 0.000000 15 H 3.693048 4.659350 2.419329 2.534520 0.000000 16 H 4.097883 4.435017 2.515023 3.050575 1.751605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275473 -0.969850 0.132829 2 6 0 1.696515 0.135479 -0.286815 3 6 0 0.659377 0.916518 0.482579 4 6 0 -0.702748 0.958378 -0.262968 5 6 0 -1.352271 -0.401906 -0.318019 6 6 0 -2.536930 -0.683876 0.181892 7 1 0 3.006693 -1.486196 -0.459612 8 1 0 1.954616 0.539539 -1.251514 9 1 0 -0.772841 -1.173414 -0.792112 10 1 0 -3.141261 0.060459 0.667606 11 1 0 -2.953784 -1.671523 0.125859 12 1 0 2.043433 -1.402621 1.088523 13 1 0 1.009964 1.936387 0.616316 14 1 0 0.514786 0.482844 1.465032 15 1 0 -1.363044 1.659577 0.235054 16 1 0 -0.535065 1.326485 -1.272135 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0039450 1.9310456 1.6602456 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6740150064 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat IRC structure HF Optimisation to Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001752 -0.000299 -0.000144 Ang= 0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661069 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007573 0.000021030 -0.000005881 2 6 0.000029672 -0.000023587 0.000036351 3 6 -0.000039984 0.000003173 0.000057282 4 6 0.000054701 -0.000022447 -0.000038403 5 6 -0.000065349 0.000022949 -0.000029096 6 6 0.000085671 -0.000013455 0.000021338 7 1 0.000011249 0.000003954 -0.000005103 8 1 0.000020553 0.000006528 -0.000009625 9 1 -0.000016633 0.000023441 0.000019142 10 1 -0.000018203 -0.000019572 0.000011872 11 1 0.000011454 0.000005263 0.000010068 12 1 0.000003108 -0.000008593 -0.000002033 13 1 -0.000005752 0.000000369 -0.000003702 14 1 -0.000018059 0.000005669 -0.000007673 15 1 -0.000010477 -0.000041393 -0.000028772 16 1 -0.000034379 0.000036672 -0.000025766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085671 RMS 0.000027462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117211 RMS 0.000026711 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= -4.85D-06 DEPred=-4.65D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.11D-02 DXNew= 5.6798D-01 1.8328D-01 Trust test= 1.04D+00 RLast= 6.11D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00209 0.00359 0.00650 0.01716 0.01746 Eigenvalues --- 0.03189 0.03192 0.03201 0.03255 0.04256 Eigenvalues --- 0.04739 0.05441 0.05538 0.09152 0.09188 Eigenvalues --- 0.12784 0.12815 0.15999 0.16000 0.16000 Eigenvalues --- 0.16004 0.16049 0.16108 0.21974 0.22009 Eigenvalues --- 0.22370 0.24585 0.27488 0.31487 0.31797 Eigenvalues --- 0.35206 0.35263 0.35527 0.35603 0.36340 Eigenvalues --- 0.36665 0.36669 0.36790 0.36795 0.37143 Eigenvalues --- 0.62824 0.63885 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.01941043D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96595 0.10987 -0.03969 -0.03613 Iteration 1 RMS(Cart)= 0.00108598 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48773 0.00002 0.00000 0.00004 0.00003 2.48776 R2 2.02852 0.00001 0.00000 0.00001 0.00001 2.02853 R3 2.03045 0.00000 -0.00001 0.00000 -0.00001 2.03045 R4 2.85195 0.00004 0.00000 0.00013 0.00013 2.85208 R5 2.03576 -0.00001 -0.00001 -0.00001 -0.00002 2.03574 R6 2.93546 -0.00003 0.00001 -0.00014 -0.00013 2.93532 R7 2.05358 0.00000 0.00001 -0.00001 0.00000 2.05358 R8 2.04771 0.00001 -0.00001 0.00004 0.00003 2.04774 R9 2.85047 0.00002 -0.00002 0.00008 0.00006 2.85053 R10 2.04902 0.00005 0.00000 0.00012 0.00012 2.04914 R11 2.05454 -0.00004 -0.00002 -0.00008 -0.00010 2.05444 R12 2.48758 -0.00009 -0.00005 -0.00008 -0.00014 2.48745 R13 2.03154 0.00002 -0.00004 0.00010 0.00006 2.03160 R14 2.03105 0.00002 -0.00007 0.00011 0.00004 2.03110 R15 2.02858 0.00000 -0.00001 0.00001 0.00000 2.02858 A1 2.12648 0.00001 -0.00001 0.00008 0.00008 2.12656 A2 2.12555 -0.00001 0.00001 -0.00007 -0.00006 2.12549 A3 2.03115 0.00000 0.00000 -0.00001 -0.00001 2.03113 A4 2.18248 -0.00004 0.00007 -0.00024 -0.00016 2.18232 A5 2.08865 0.00001 -0.00002 0.00003 0.00000 2.08865 A6 2.01205 0.00004 -0.00005 0.00021 0.00016 2.01221 A7 1.95182 0.00012 -0.00005 0.00056 0.00050 1.95232 A8 1.90363 -0.00003 -0.00001 0.00000 -0.00001 1.90362 A9 1.92495 -0.00003 0.00003 -0.00012 -0.00008 1.92487 A10 1.89301 -0.00003 -0.00004 -0.00002 -0.00006 1.89296 A11 1.90597 -0.00005 0.00007 -0.00035 -0.00028 1.90569 A12 1.88291 0.00002 0.00000 -0.00010 -0.00009 1.88281 A13 1.95067 0.00002 0.00006 0.00004 0.00010 1.95077 A14 1.90813 -0.00002 0.00012 -0.00017 -0.00004 1.90808 A15 1.89587 0.00002 -0.00013 0.00029 0.00016 1.89603 A16 1.91530 0.00001 0.00004 0.00014 0.00018 1.91548 A17 1.91545 -0.00004 -0.00010 -0.00025 -0.00035 1.91510 A18 1.87685 0.00000 -0.00001 -0.00005 -0.00006 1.87679 A19 2.17344 0.00000 -0.00003 0.00006 0.00002 2.17347 A20 2.01660 0.00003 0.00004 0.00007 0.00011 2.01672 A21 2.09301 -0.00002 0.00000 -0.00013 -0.00013 2.09289 A22 2.12857 0.00001 -0.00004 0.00009 0.00005 2.12862 A23 2.12553 -0.00002 0.00003 -0.00015 -0.00012 2.12541 A24 2.02908 0.00001 0.00001 0.00006 0.00007 2.02916 D1 3.13857 0.00001 0.00007 0.00044 0.00052 3.13909 D2 0.00338 0.00000 -0.00003 0.00001 -0.00002 0.00336 D3 -0.00600 0.00000 0.00005 0.00006 0.00011 -0.00589 D4 -3.14119 -0.00001 -0.00006 -0.00037 -0.00043 3.14157 D5 -2.04602 0.00000 -0.00053 0.00024 -0.00029 -2.04631 D6 2.14343 -0.00001 -0.00044 -0.00009 -0.00053 2.14290 D7 0.07855 0.00000 -0.00045 0.00010 -0.00036 0.07820 D8 1.08942 0.00001 -0.00043 0.00066 0.00023 1.08965 D9 -1.00432 0.00000 -0.00034 0.00033 -0.00001 -1.00433 D10 -3.06919 0.00001 -0.00035 0.00052 0.00016 -3.06903 D11 1.18140 -0.00001 0.00037 -0.00050 -0.00013 1.18127 D12 -2.97780 0.00000 0.00054 -0.00041 0.00013 -2.97767 D13 -0.93446 0.00001 0.00053 -0.00040 0.00013 -0.93433 D14 -3.00183 0.00000 0.00029 -0.00016 0.00013 -3.00171 D15 -0.87785 0.00002 0.00047 -0.00007 0.00039 -0.87745 D16 1.16549 0.00002 0.00045 -0.00006 0.00039 1.16588 D17 -0.95406 -0.00002 0.00031 -0.00048 -0.00017 -0.95424 D18 1.16992 -0.00001 0.00049 -0.00039 0.00010 1.17002 D19 -3.06992 0.00000 0.00047 -0.00038 0.00009 -3.06983 D20 2.10707 0.00000 0.00121 0.00096 0.00217 2.10924 D21 -1.01770 -0.00001 0.00101 0.00066 0.00166 -1.01604 D22 -0.01278 0.00001 0.00099 0.00105 0.00204 -0.01074 D23 -3.13755 0.00000 0.00078 0.00074 0.00153 -3.13603 D24 -2.07164 0.00002 0.00103 0.00118 0.00221 -2.06943 D25 1.08678 0.00001 0.00083 0.00087 0.00170 1.08847 D26 0.01127 0.00002 -0.00001 0.00025 0.00025 0.01152 D27 -3.13146 -0.00001 -0.00005 -0.00031 -0.00036 -3.13181 D28 3.13535 0.00003 0.00021 0.00057 0.00078 3.13614 D29 -0.00737 0.00000 0.00017 0.00001 0.00018 -0.00719 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003351 0.001800 NO RMS Displacement 0.001086 0.001200 YES Predicted change in Energy=-1.501674D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283107 0.940970 0.154889 2 6 0 1.663224 -0.193503 0.403494 3 6 0 0.689247 -0.871192 -0.529219 4 6 0 -0.731277 -0.971427 0.091124 5 6 0 -1.374271 0.385089 0.238793 6 6 0 -2.511626 0.736810 -0.322777 7 1 0 2.965709 1.379249 0.857928 8 1 0 1.836685 -0.702547 1.336923 9 1 0 -0.831314 1.092709 0.839013 10 1 0 -3.078748 0.057737 -0.933063 11 1 0 -2.925290 1.719089 -0.194834 12 1 0 2.135310 1.476932 -0.764557 13 1 0 1.043053 -1.876211 -0.742960 14 1 0 0.630874 -0.332480 -1.467628 15 1 0 -1.351586 -1.604936 -0.533151 16 1 0 -0.652189 -1.448020 1.065050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316468 0.000000 3 C 2.508451 1.509254 0.000000 4 C 3.570411 2.537001 1.553306 0.000000 5 C 3.700332 3.096493 2.534993 1.508437 0.000000 6 C 4.822791 4.338471 3.588019 2.501806 1.316300 7 H 1.073451 2.092015 3.488687 4.447625 4.495232 8 H 2.073077 1.077267 2.197167 2.866834 3.563576 9 H 3.192283 2.840200 2.835678 2.197726 1.075078 10 H 5.541951 4.933133 3.901767 2.760209 2.094193 11 H 5.277800 5.007041 4.459400 3.483438 2.091231 12 H 1.074466 2.092262 2.767701 3.865743 3.809986 13 H 3.206303 2.128492 1.086705 2.159300 3.452647 14 H 2.642747 2.141532 1.083619 2.166430 2.728990 15 H 4.490660 3.458110 2.168731 1.084360 2.134621 16 H 3.892510 2.715255 2.161915 1.087164 2.136443 6 7 8 9 10 6 C 0.000000 7 H 5.639858 0.000000 8 H 4.871772 2.416196 0.000000 9 H 2.073612 3.807867 3.254086 0.000000 10 H 1.074810 6.441234 5.467389 3.043415 0.000000 11 H 1.073480 5.993969 5.557607 2.417835 1.824452 12 H 4.726200 1.825256 3.042289 3.394101 5.406376 13 H 4.431724 4.105785 2.516596 3.851023 4.556922 14 H 3.511321 3.713446 3.075132 3.080544 3.768199 15 H 2.621779 5.429502 3.804806 3.070961 2.430534 16 H 3.187013 4.596253 2.612305 2.557045 3.485390 11 12 13 14 15 11 H 0.000000 12 H 5.098323 0.000000 13 H 5.382785 3.526622 0.000000 14 H 4.298284 2.455933 1.754463 0.000000 15 H 3.693257 4.659388 2.419071 2.534273 0.000000 16 H 4.096935 4.435420 2.515173 3.050432 1.751577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276272 -0.969500 0.132933 2 6 0 1.696815 0.135369 -0.287283 3 6 0 0.659602 0.916444 0.482106 4 6 0 -0.702945 0.958118 -0.262534 5 6 0 -1.352513 -0.402199 -0.317120 6 6 0 -2.537793 -0.683601 0.181448 7 1 0 3.007849 -1.485799 -0.459121 8 1 0 1.954865 0.539147 -1.252104 9 1 0 -0.772786 -1.174200 -0.790113 10 1 0 -3.142876 0.061270 0.665450 11 1 0 -2.954662 -1.671248 0.125468 12 1 0 2.044534 -1.401719 1.088947 13 1 0 1.010075 1.936382 0.615613 14 1 0 0.515358 0.482964 1.464714 15 1 0 -1.362893 1.659556 0.235753 16 1 0 -0.536084 1.325864 -1.271913 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080428 1.9300654 1.6595373 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6629058320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat IRC structure HF Optimisation to Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 -0.000013 -0.000014 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661210 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002950 -0.000002411 -0.000011940 2 6 0.000009240 -0.000027106 0.000008006 3 6 -0.000028853 0.000011401 0.000010390 4 6 0.000034175 0.000000100 0.000004040 5 6 -0.000004589 -0.000008075 -0.000001227 6 6 -0.000019164 -0.000001236 0.000009316 7 1 -0.000003261 0.000002420 0.000000181 8 1 0.000000485 0.000006367 -0.000001909 9 1 0.000003884 -0.000000829 -0.000005466 10 1 0.000005445 0.000005890 -0.000006684 11 1 0.000000566 0.000003108 -0.000003171 12 1 -0.000005204 0.000002660 0.000002167 13 1 0.000003802 0.000000596 0.000002868 14 1 0.000004777 0.000003968 -0.000005995 15 1 0.000003442 0.000005078 -0.000005002 16 1 -0.000007697 -0.000001933 0.000004426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034175 RMS 0.000009527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024243 RMS 0.000006805 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= -1.41D-07 DEPred=-1.50D-07 R= 9.41D-01 Trust test= 9.41D-01 RLast= 4.98D-03 DXMaxT set to 3.38D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00210 0.00358 0.00632 0.01715 0.01799 Eigenvalues --- 0.03189 0.03192 0.03207 0.03549 0.04250 Eigenvalues --- 0.05007 0.05438 0.05521 0.09099 0.09289 Eigenvalues --- 0.12492 0.12794 0.15920 0.15999 0.16000 Eigenvalues --- 0.16005 0.16050 0.16205 0.20628 0.22014 Eigenvalues --- 0.22439 0.23522 0.27450 0.31554 0.31949 Eigenvalues --- 0.35217 0.35304 0.35501 0.35912 0.36329 Eigenvalues --- 0.36668 0.36676 0.36792 0.36808 0.37173 Eigenvalues --- 0.62814 0.65189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.02793394D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05456 -0.01763 -0.08805 0.03698 0.01414 Iteration 1 RMS(Cart)= 0.00023147 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48776 0.00000 0.00000 0.00000 0.00001 2.48777 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R4 2.85208 -0.00001 0.00001 -0.00002 -0.00002 2.85206 R5 2.03574 0.00000 0.00001 -0.00002 -0.00002 2.03572 R6 2.93532 -0.00002 -0.00001 -0.00006 -0.00007 2.93525 R7 2.05358 0.00000 0.00000 0.00001 0.00000 2.05358 R8 2.04774 0.00001 0.00001 0.00001 0.00002 2.04776 R9 2.85053 0.00000 0.00002 0.00000 0.00001 2.85055 R10 2.04914 0.00000 0.00000 0.00001 0.00001 2.04915 R11 2.05444 0.00000 0.00001 -0.00001 0.00000 2.05444 R12 2.48745 0.00001 0.00003 -0.00002 0.00000 2.48745 R13 2.03160 0.00000 0.00002 -0.00002 0.00000 2.03160 R14 2.03110 0.00000 0.00004 -0.00005 -0.00001 2.03109 R15 2.02858 0.00000 0.00000 0.00000 0.00001 2.02859 A1 2.12656 0.00000 0.00001 0.00002 0.00002 2.12658 A2 2.12549 0.00000 -0.00001 -0.00001 -0.00002 2.12547 A3 2.03113 0.00000 0.00000 0.00000 0.00000 2.03113 A4 2.18232 -0.00002 -0.00004 -0.00008 -0.00013 2.18219 A5 2.08865 0.00001 0.00001 0.00002 0.00003 2.08868 A6 2.01221 0.00002 0.00003 0.00007 0.00010 2.01231 A7 1.95232 0.00002 0.00007 0.00007 0.00014 1.95246 A8 1.90362 -0.00001 -0.00002 -0.00004 -0.00006 1.90356 A9 1.92487 -0.00001 -0.00001 -0.00005 -0.00006 1.92481 A10 1.89296 0.00000 0.00001 -0.00001 0.00000 1.89296 A11 1.90569 0.00000 -0.00004 0.00003 -0.00001 1.90568 A12 1.88281 0.00000 -0.00001 0.00000 -0.00002 1.88280 A13 1.95077 0.00001 0.00000 0.00004 0.00004 1.95080 A14 1.90808 -0.00001 -0.00009 -0.00001 -0.00009 1.90799 A15 1.89603 0.00001 0.00008 0.00004 0.00012 1.89615 A16 1.91548 0.00000 -0.00004 -0.00001 -0.00005 1.91543 A17 1.91510 0.00000 0.00005 -0.00007 -0.00003 1.91507 A18 1.87679 0.00000 -0.00001 0.00001 0.00001 1.87680 A19 2.17347 0.00001 0.00003 0.00002 0.00005 2.17352 A20 2.01672 -0.00001 -0.00003 0.00000 -0.00003 2.01669 A21 2.09289 0.00000 0.00000 -0.00002 -0.00003 2.09286 A22 2.12862 0.00000 0.00003 -0.00002 0.00001 2.12863 A23 2.12541 0.00000 -0.00003 0.00002 -0.00001 2.12540 A24 2.02916 0.00000 0.00000 0.00000 0.00000 2.02916 D1 3.13909 0.00000 0.00000 -0.00015 -0.00015 3.13894 D2 0.00336 0.00000 0.00001 -0.00003 -0.00002 0.00333 D3 -0.00589 0.00000 0.00000 0.00010 0.00010 -0.00579 D4 3.14157 0.00001 0.00000 0.00022 0.00022 -3.14140 D5 -2.04631 0.00000 0.00010 0.00028 0.00038 -2.04593 D6 2.14290 0.00000 0.00006 0.00027 0.00032 2.14322 D7 0.07820 0.00001 0.00009 0.00033 0.00041 0.07861 D8 1.08965 0.00000 0.00009 0.00016 0.00026 1.08991 D9 -1.00433 0.00000 0.00005 0.00016 0.00021 -1.00412 D10 -3.06903 0.00000 0.00008 0.00021 0.00030 -3.06873 D11 1.18127 0.00000 0.00008 0.00001 0.00009 1.18135 D12 -2.97767 0.00000 -0.00003 0.00002 -0.00001 -2.97768 D13 -0.93433 0.00000 -0.00003 0.00005 0.00002 -0.93432 D14 -3.00171 0.00000 0.00011 -0.00001 0.00010 -3.00160 D15 -0.87745 0.00000 0.00000 0.00000 0.00000 -0.87745 D16 1.16588 0.00000 -0.00001 0.00004 0.00003 1.16591 D17 -0.95424 0.00000 0.00008 0.00000 0.00008 -0.95416 D18 1.17002 0.00000 -0.00003 0.00001 -0.00002 1.17000 D19 -3.06983 0.00000 -0.00004 0.00004 0.00001 -3.06983 D20 2.10924 -0.00001 -0.00018 0.00011 -0.00007 2.10918 D21 -1.01604 -0.00001 -0.00013 0.00015 0.00002 -1.01602 D22 -0.01074 0.00000 -0.00004 0.00010 0.00006 -0.01069 D23 -3.13603 0.00000 0.00001 0.00014 0.00014 -3.13588 D24 -2.06943 0.00000 -0.00004 0.00013 0.00009 -2.06934 D25 1.08847 0.00001 0.00001 0.00017 0.00018 1.08865 D26 0.01152 -0.00001 -0.00005 -0.00011 -0.00016 0.01136 D27 -3.13181 0.00000 -0.00005 0.00022 0.00017 -3.13164 D28 3.13614 -0.00001 -0.00010 -0.00015 -0.00025 3.13589 D29 -0.00719 0.00000 -0.00010 0.00018 0.00008 -0.00711 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001175 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-1.321067D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0745 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5093 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0773 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5533 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0867 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0836 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5084 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0844 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0872 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3163 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0751 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0748 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.8427 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.7817 -DE/DX = 0.0 ! ! A3 A(7,1,12) 116.3754 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.0375 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.6708 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.2909 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.8599 -DE/DX = 0.0 ! ! A8 A(2,3,13) 109.0696 -DE/DX = 0.0 ! ! A9 A(2,3,14) 110.2867 -DE/DX = 0.0 ! ! A10 A(4,3,13) 108.4584 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.188 -DE/DX = 0.0 ! ! A12 A(13,3,14) 107.8773 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.7707 -DE/DX = 0.0 ! ! A14 A(3,4,15) 109.3252 -DE/DX = 0.0 ! ! A15 A(3,4,16) 108.6346 -DE/DX = 0.0 ! ! A16 A(5,4,15) 109.7488 -DE/DX = 0.0 ! ! A17 A(5,4,16) 109.7271 -DE/DX = 0.0 ! ! A18 A(15,4,16) 107.5324 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.5305 -DE/DX = 0.0 ! ! A20 A(4,5,9) 115.5493 -DE/DX = 0.0 ! ! A21 A(6,5,9) 119.9137 -DE/DX = 0.0 ! ! A22 A(5,6,10) 121.9607 -DE/DX = 0.0 ! ! A23 A(5,6,11) 121.7772 -DE/DX = 0.0 ! ! A24 A(10,6,11) 116.2621 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.8564 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 0.1923 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -0.3374 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) -180.0014 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -117.2449 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) 122.7791 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 4.4805 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 62.4323 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -57.5438 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -175.8424 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 67.6815 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) -170.6077 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -53.5332 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) -171.9851 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -50.2743 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 66.8002 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -54.6737 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 67.037 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) -175.8885 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 120.8508 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -58.2149 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -0.6155 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) -179.6812 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) -118.5695 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 62.3648 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 0.6599 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -179.4397 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) 179.6873 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -0.4122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283107 0.940970 0.154889 2 6 0 1.663224 -0.193503 0.403494 3 6 0 0.689247 -0.871192 -0.529219 4 6 0 -0.731277 -0.971427 0.091124 5 6 0 -1.374271 0.385089 0.238793 6 6 0 -2.511626 0.736810 -0.322777 7 1 0 2.965709 1.379249 0.857928 8 1 0 1.836685 -0.702547 1.336923 9 1 0 -0.831314 1.092709 0.839013 10 1 0 -3.078748 0.057737 -0.933063 11 1 0 -2.925290 1.719089 -0.194834 12 1 0 2.135310 1.476932 -0.764557 13 1 0 1.043053 -1.876211 -0.742960 14 1 0 0.630874 -0.332480 -1.467628 15 1 0 -1.351586 -1.604936 -0.533151 16 1 0 -0.652189 -1.448020 1.065050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316468 0.000000 3 C 2.508451 1.509254 0.000000 4 C 3.570411 2.537001 1.553306 0.000000 5 C 3.700332 3.096493 2.534993 1.508437 0.000000 6 C 4.822791 4.338471 3.588019 2.501806 1.316300 7 H 1.073451 2.092015 3.488687 4.447625 4.495232 8 H 2.073077 1.077267 2.197167 2.866834 3.563576 9 H 3.192283 2.840200 2.835678 2.197726 1.075078 10 H 5.541951 4.933133 3.901767 2.760209 2.094193 11 H 5.277800 5.007041 4.459400 3.483438 2.091231 12 H 1.074466 2.092262 2.767701 3.865743 3.809986 13 H 3.206303 2.128492 1.086705 2.159300 3.452647 14 H 2.642747 2.141532 1.083619 2.166430 2.728990 15 H 4.490660 3.458110 2.168731 1.084360 2.134621 16 H 3.892510 2.715255 2.161915 1.087164 2.136443 6 7 8 9 10 6 C 0.000000 7 H 5.639858 0.000000 8 H 4.871772 2.416196 0.000000 9 H 2.073612 3.807867 3.254086 0.000000 10 H 1.074810 6.441234 5.467389 3.043415 0.000000 11 H 1.073480 5.993969 5.557607 2.417835 1.824452 12 H 4.726200 1.825256 3.042289 3.394101 5.406376 13 H 4.431724 4.105785 2.516596 3.851023 4.556922 14 H 3.511321 3.713446 3.075132 3.080544 3.768199 15 H 2.621779 5.429502 3.804806 3.070961 2.430534 16 H 3.187013 4.596253 2.612305 2.557045 3.485390 11 12 13 14 15 11 H 0.000000 12 H 5.098323 0.000000 13 H 5.382785 3.526622 0.000000 14 H 4.298284 2.455933 1.754463 0.000000 15 H 3.693257 4.659388 2.419071 2.534273 0.000000 16 H 4.096935 4.435420 2.515173 3.050432 1.751577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276272 -0.969500 0.132933 2 6 0 1.696815 0.135369 -0.287283 3 6 0 0.659602 0.916444 0.482106 4 6 0 -0.702945 0.958118 -0.262534 5 6 0 -1.352513 -0.402199 -0.317120 6 6 0 -2.537793 -0.683601 0.181448 7 1 0 3.007849 -1.485799 -0.459121 8 1 0 1.954865 0.539147 -1.252104 9 1 0 -0.772786 -1.174200 -0.790113 10 1 0 -3.142876 0.061270 0.665450 11 1 0 -2.954662 -1.671248 0.125468 12 1 0 2.044534 -1.401719 1.088947 13 1 0 1.010075 1.936382 0.615613 14 1 0 0.515358 0.482964 1.464714 15 1 0 -1.362893 1.659556 0.235753 16 1 0 -0.536084 1.325864 -1.271913 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080428 1.9300654 1.6595373 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63718 -0.60048 Alpha occ. eigenvalues -- -0.59748 -0.54805 -0.52245 -0.50760 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29150 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36383 0.37591 Alpha virt. eigenvalues -- 0.38116 0.38940 0.43549 0.50524 0.52540 Alpha virt. eigenvalues -- 0.59831 0.60601 0.86674 0.87432 0.94277 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01302 1.02700 1.04078 Alpha virt. eigenvalues -- 1.08675 1.10365 1.11576 1.11996 1.14076 Alpha virt. eigenvalues -- 1.17224 1.19477 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40007 1.40323 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53749 1.59656 1.63882 1.66020 Alpha virt. eigenvalues -- 1.73928 1.77059 2.01325 2.08159 2.33002 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195622 0.542001 -0.078869 0.000616 0.000109 0.000054 2 C 0.542001 5.288866 0.270151 -0.091487 -0.000169 0.000198 3 C -0.078869 0.270151 5.455932 0.248889 -0.090473 0.000540 4 C 0.000616 -0.091487 0.248889 5.462608 0.265654 -0.080373 5 C 0.000109 -0.000169 -0.090473 0.265654 5.290724 0.544562 6 C 0.000054 0.000198 0.000540 -0.080373 0.544562 5.195735 7 H 0.395998 -0.051582 0.002579 -0.000071 0.000002 0.000000 8 H -0.041061 0.397752 -0.040645 0.000035 0.000155 0.000000 9 H 0.001672 0.004261 -0.001727 -0.039525 0.394989 -0.038966 10 H 0.000000 -0.000001 0.000012 -0.001840 -0.054822 0.399800 11 H 0.000000 0.000001 -0.000070 0.002671 -0.051774 0.396779 12 H 0.399405 -0.054376 -0.001785 0.000001 0.000066 0.000004 13 H 0.001056 -0.048690 0.386850 -0.044832 0.004085 -0.000026 14 H 0.001850 -0.048850 0.388720 -0.041339 -0.000312 0.000863 15 H -0.000048 0.003524 -0.037495 0.393972 -0.050600 0.001973 16 H 0.000180 -0.001455 -0.048728 0.383738 -0.048374 0.000665 7 8 9 10 11 12 1 C 0.395998 -0.041061 0.001672 0.000000 0.000000 0.399405 2 C -0.051582 0.397752 0.004261 -0.000001 0.000001 -0.054376 3 C 0.002579 -0.040645 -0.001727 0.000012 -0.000070 -0.001785 4 C -0.000071 0.000035 -0.039525 -0.001840 0.002671 0.000001 5 C 0.000002 0.000155 0.394989 -0.054822 -0.051774 0.000066 6 C 0.000000 0.000000 -0.038966 0.399800 0.396779 0.000004 7 H 0.466343 -0.002097 0.000035 0.000000 0.000000 -0.021369 8 H -0.002097 0.460432 0.000078 0.000000 0.000000 0.002299 9 H 0.000035 0.000078 0.441861 0.002189 -0.001941 0.000050 10 H 0.000000 0.000000 0.002189 0.472546 -0.021971 0.000000 11 H 0.000000 0.000000 -0.001941 -0.021971 0.467843 0.000000 12 H -0.021369 0.002299 0.000050 0.000000 0.000000 0.464954 13 H -0.000063 -0.000652 0.000020 -0.000001 0.000001 0.000055 14 H 0.000054 0.002209 0.000339 0.000046 -0.000011 0.002247 15 H 0.000001 -0.000037 0.002172 0.002396 0.000058 0.000000 16 H 0.000000 0.001982 -0.000048 0.000083 -0.000066 0.000006 13 14 15 16 1 C 0.001056 0.001850 -0.000048 0.000180 2 C -0.048690 -0.048850 0.003524 -0.001455 3 C 0.386850 0.388720 -0.037495 -0.048728 4 C -0.044832 -0.041339 0.393972 0.383738 5 C 0.004085 -0.000312 -0.050600 -0.048374 6 C -0.000026 0.000863 0.001973 0.000665 7 H -0.000063 0.000054 0.000001 0.000000 8 H -0.000652 0.002209 -0.000037 0.001982 9 H 0.000020 0.000339 0.002172 -0.000048 10 H -0.000001 0.000046 0.002396 0.000083 11 H 0.000001 -0.000011 0.000058 -0.000066 12 H 0.000055 0.002247 0.000000 0.000006 13 H 0.503809 -0.021918 -0.002190 -0.000457 14 H -0.021918 0.489416 -0.000744 0.003158 15 H -0.002190 -0.000744 0.491642 -0.023285 16 H -0.000457 0.003158 -0.023285 0.514283 Mulliken charges: 1 1 C -0.418585 2 C -0.210144 3 C -0.453881 4 C -0.458716 5 C -0.203823 6 C -0.421809 7 H 0.210170 8 H 0.219550 9 H 0.234542 10 H 0.201564 11 H 0.208480 12 H 0.208445 13 H 0.222954 14 H 0.224273 15 H 0.218663 16 H 0.218318 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000030 2 C 0.009406 3 C -0.006654 4 C -0.021736 5 C 0.030719 6 C -0.011766 Electronic spatial extent (au): = 772.0590 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2970 Z= -0.0517 Tot= 0.3407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0486 YY= -37.4390 ZZ= -39.2177 XY= -0.8913 XZ= -2.0993 YZ= -0.1628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1469 YY= 1.4628 ZZ= -0.3159 XY= -0.8913 XZ= -2.0993 YZ= -0.1628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7518 YYY= -0.4703 ZZZ= -0.0857 XYY= -0.1332 XXY= -4.9300 XXZ= 1.0572 XZZ= 4.0099 YZZ= 0.8142 YYZ= 0.1323 XYZ= -1.8094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8717 YYYY= -212.8778 ZZZZ= -90.0084 XXXY= -11.2416 XXXZ= -30.2684 YYYX= 2.8104 YYYZ= 1.4254 ZZZX= -2.5746 ZZZY= -2.9699 XXYY= -148.5347 XXZZ= -145.8778 YYZZ= -50.9586 XXYZ= 1.2982 YYXZ= 0.0228 ZZXY= -3.3578 N-N= 2.176629058320D+02 E-N=-9.735425416212D+02 KE= 2.312809914237D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RHF|3-21G|C6H10|AM5713|04-Feb-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Boat IRC structure HF Optimisation to Min||0,1|C,2.2831069981,0.9409703659,0.1 548887443|C,1.6632239786,-0.1935027234,0.4034939054|C,0.6892470687,-0. 8711918672,-0.5292188675|C,-0.7312767275,-0.9714267891,0.0911242304|C, -1.3742712638,0.385088608,0.2387934731|C,-2.5116264844,0.7368101746,-0 .3227767578|H,2.9657092674,1.3792486009,0.8579277742|H,1.8366845977,-0 .7025465188,1.3369233965|H,-0.8313144187,1.0927085091,0.8390132121|H,- 3.0787476298,0.0577366588,-0.9330626127|H,-2.925289647,1.7190894801,-0 .1948337234|H,2.1353100516,1.4769317852,-0.7645565579|H,1.0430529241,- 1.8762114905,-0.7429600592|H,0.6308744352,-0.3324802825,-1.467627958|H ,-1.3515858053,-1.6049355689,-0.533150865|H,-0.6521893451,-1.448019942 2,1.0650496655||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMS D=4.739e-009|RMSF=9.527e-006|Dipole=0.0597532,-0.1193014,0.0126754|Qua drupole=-1.1007782,1.0823924,0.0183858,0.519638,1.5520132,0.0409596|PG =C01 [X(C6H10)]||@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 15:53:21 2016.