Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6276. 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 19-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\b3_anti2_try3.chk Default route: MaxDisk=10GB ------------------------------------------- # opt freq 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -7.65804 -2.15615 2.10216 H -7.12487 -3.08386 2.10217 H -8.72804 -2.15616 2.10208 C -6.98277 -0.98117 2.10225 H -5.91277 -0.98117 2.10233 C -7.75014 0.35402 2.10224 H -8.79877 0.16273 2.19534 H -7.4225 0.9537 2.92561 C -7.4798 1.10145 0.7832 H -7.80743 0.50177 -0.04017 H -6.43116 1.29275 0.69011 C -8.24716 2.43665 0.78319 H -9.31716 2.43664 0.78311 C -7.5719 3.61164 0.78329 H -8.07261 4.52092 1.04288 H -6.53422 3.62998 0.52295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.8865 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.2269 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8859 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2275 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2412 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8722 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 5.3 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 125.3 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -114.7 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -174.7 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -54.7 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 65.3 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -65.3003 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 114.7 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 54.6997 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -125.3 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 174.6997 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -5.3 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -163.6899 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 16.3004 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 16.3104 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -163.6994 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 -7.658042 -2.156155 2.102161 2 1 0 -7.124875 -3.083857 2.102168 3 1 0 -8.728042 -2.156159 2.102080 4 6 0 -6.982773 -0.981175 2.102254 5 1 0 -5.912773 -0.981170 2.102335 6 6 0 -7.750136 0.354024 2.102243 7 1 0 -8.798773 0.162728 2.195341 8 1 0 -7.422500 0.953703 2.925614 9 6 0 -7.479797 1.101454 0.783204 10 1 0 -7.807433 0.501774 -0.040166 11 1 0 -6.431160 1.292749 0.690106 12 6 0 -8.247160 2.436652 0.783194 13 1 0 -9.317160 2.436636 0.783108 14 6 0 -7.571903 3.611639 0.783287 15 1 0 -8.072614 4.520923 1.042883 16 1 0 -6.534219 3.629981 0.522947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.103938 2.427032 3.050630 1.070000 0.000000 6 C 2.511867 3.494278 2.693941 1.540000 2.271265 7 H 2.585955 3.653893 2.321839 2.148263 3.105824 8 H 3.225643 4.131409 3.471872 2.148263 2.588590 9 C 3.519010 4.402552 3.729556 2.514809 2.921128 10 H 3.417084 4.232284 3.535724 2.732977 3.221672 11 H 3.923528 4.650789 4.377705 2.732977 2.726504 12 C 4.814624 5.785779 4.802564 3.875581 4.344076 13 H 5.058290 6.084561 4.814615 4.344069 5.001160 14 C 5.917288 6.838783 6.028546 4.814632 5.058309 15 H 6.773279 7.736471 6.792269 5.708161 6.005030 16 H 6.102152 6.922314 6.386387 4.894708 4.913590 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024611 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732977 1.540000 2.148263 13 H 2.921122 2.726497 3.221670 2.271258 2.588581 14 C 3.519016 3.923531 3.417091 2.511875 3.225649 15 H 4.311530 4.566107 4.085631 3.480178 4.170957 16 H 3.834648 4.466200 3.704633 2.712066 3.424011 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.105820 1.070000 0.000000 14 C 2.585967 1.355200 2.103938 0.000000 15 H 3.638672 2.107627 2.441440 1.070000 0.000000 16 H 2.345467 2.103789 3.039163 1.070000 1.852234 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 -2.944690 0.244404 -0.150476 2 1 0 -3.872469 -0.230398 -0.392734 3 1 0 -2.870721 1.311654 -0.170594 4 6 0 -1.862981 -0.501318 0.181749 5 1 0 -1.936950 -1.568569 0.201868 6 6 0 -0.527673 0.182041 0.530420 7 1 0 -0.664053 1.243163 0.548339 8 1 0 -0.196769 -0.151315 1.491813 9 6 0 0.527665 -0.182038 -0.530385 10 1 0 0.196760 0.151318 -1.491778 11 1 0 0.664045 -1.243160 -0.548304 12 6 0 1.862973 0.501321 -0.181714 13 1 0 1.936933 1.568572 -0.201840 14 6 0 2.944689 -0.244389 0.150512 15 1 0 3.782428 0.208719 0.638145 16 1 0 2.960893 -1.290111 -0.075550 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9813356 1.3765421 1.3541256 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2341799328 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= 3.77D-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) = -234.598256341 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0097 ********************************************************************** 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 -- -10.18738 -10.18666 -10.18189 -10.18070 -10.17343 Alpha occ. eigenvalues -- -10.17246 -0.80632 -0.76217 -0.70669 -0.62604 Alpha occ. eigenvalues -- -0.56190 -0.55192 -0.47842 -0.45679 -0.43879 Alpha occ. eigenvalues -- -0.39883 -0.39473 -0.37998 -0.36455 -0.34728 Alpha occ. eigenvalues -- -0.32126 -0.25041 -0.24126 Alpha virt. eigenvalues -- 0.01292 0.02492 0.11427 0.12176 0.13167 Alpha virt. eigenvalues -- 0.15141 0.15351 0.16656 0.18993 0.19366 Alpha virt. eigenvalues -- 0.20350 0.20945 0.24145 0.28829 0.30382 Alpha virt. eigenvalues -- 0.35449 0.36858 0.49115 0.50944 0.53520 Alpha virt. eigenvalues -- 0.54005 0.55640 0.58616 0.59686 0.60290 Alpha virt. eigenvalues -- 0.65192 0.66135 0.67330 0.68135 0.69337 Alpha virt. eigenvalues -- 0.74003 0.77483 0.78882 0.84710 0.86447 Alpha virt. eigenvalues -- 0.87977 0.89629 0.91124 0.91838 0.93956 Alpha virt. eigenvalues -- 0.95502 0.96158 0.98075 1.00409 1.09217 Alpha virt. eigenvalues -- 1.17869 1.20733 1.25330 1.30124 1.33190 Alpha virt. eigenvalues -- 1.37732 1.46236 1.51069 1.61518 1.62643 Alpha virt. eigenvalues -- 1.67839 1.72340 1.76154 1.81599 1.88688 Alpha virt. eigenvalues -- 1.93181 1.97414 1.98891 2.01794 2.04914 Alpha virt. eigenvalues -- 2.09188 2.14188 2.19061 2.23376 2.25655 Alpha virt. eigenvalues -- 2.35539 2.38812 2.39636 2.46185 2.51158 Alpha virt. eigenvalues -- 2.59153 2.62769 2.75255 2.77332 2.78919 Alpha virt. eigenvalues -- 2.87528 4.10605 4.13181 4.19851 4.33334 Alpha virt. eigenvalues -- 4.39056 4.51110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006779 0.367908 0.372685 0.674830 -0.047357 -0.031483 2 H 0.367908 0.567815 -0.041957 -0.028955 -0.007394 0.005083 3 H 0.372685 -0.041957 0.568475 -0.036187 0.006068 -0.014193 4 C 0.674830 -0.028955 -0.036187 4.812530 0.367949 0.382609 5 H -0.047357 -0.007394 0.006068 0.367949 0.596119 -0.050262 6 C -0.031483 0.005083 -0.014193 0.382609 -0.050262 5.038936 7 H -0.007861 0.000148 0.007519 -0.035126 0.004687 0.373450 8 H 0.001386 -0.000228 0.000255 -0.031312 -0.001577 0.365292 9 C -0.002801 -0.000127 0.000318 -0.047315 -0.001125 0.363517 10 H 0.001990 -0.000074 0.000144 0.000814 -0.000120 -0.043247 11 H 0.000080 0.000009 0.000024 -0.002024 0.003199 -0.039980 12 C -0.000019 0.000003 -0.000024 0.004592 -0.000037 -0.045735 13 H 0.000000 0.000000 0.000000 0.000017 0.000003 -0.002010 14 C -0.000003 0.000000 0.000000 0.000035 0.000002 -0.004013 15 H 0.000000 0.000000 0.000000 0.000003 0.000000 -0.000137 16 H 0.000000 0.000000 0.000000 -0.000009 0.000000 0.000116 7 8 9 10 11 12 1 C -0.007861 0.001386 -0.002801 0.001990 0.000080 -0.000019 2 H 0.000148 -0.000228 -0.000127 -0.000074 0.000009 0.000003 3 H 0.007519 0.000255 0.000318 0.000144 0.000024 -0.000024 4 C -0.035126 -0.031312 -0.047315 0.000814 -0.002024 0.004592 5 H 0.004687 -0.001577 -0.001125 -0.000120 0.003199 -0.000037 6 C 0.373450 0.365292 0.363517 -0.043247 -0.039980 -0.045735 7 H 0.586186 -0.035123 -0.038838 -0.004900 0.005763 -0.002232 8 H -0.035123 0.585153 -0.043209 0.006708 -0.004777 0.001610 9 C -0.038838 -0.043209 5.043229 0.362250 0.373712 0.380704 10 H -0.004900 0.006708 0.362250 0.593718 -0.034386 -0.033793 11 H 0.005763 -0.004777 0.373712 -0.034386 0.587068 -0.035540 12 C -0.002232 0.001610 0.380704 -0.033793 -0.035540 4.824020 13 H 0.003220 0.000008 -0.050788 -0.000726 0.004724 0.368589 14 C 0.000124 0.002584 -0.034512 0.002230 -0.007178 0.671500 15 H 0.000012 -0.000120 0.005238 -0.000224 0.000147 -0.030057 16 H 0.000020 0.000133 -0.014239 0.000437 0.007225 -0.036549 13 14 15 16 1 C 0.000000 -0.000003 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000017 0.000035 0.000003 -0.000009 5 H 0.000003 0.000002 0.000000 0.000000 6 C -0.002010 -0.004013 -0.000137 0.000116 7 H 0.003220 0.000124 0.000012 0.000020 8 H 0.000008 0.002584 -0.000120 0.000133 9 C -0.050788 -0.034512 0.005238 -0.014239 10 H -0.000726 0.002230 -0.000224 0.000437 11 H 0.004724 -0.007178 0.000147 0.007225 12 C 0.368589 0.671500 -0.030057 -0.036549 13 H 0.595725 -0.048368 -0.007113 0.006127 14 C -0.048368 5.015952 0.367833 0.372970 15 H -0.007113 0.367833 0.568408 -0.042131 16 H 0.006127 0.372970 -0.042131 0.567672 Mulliken charges: 1 1 C -0.336133 2 H 0.137771 3 H 0.136872 4 C -0.062451 5 H 0.129844 6 C -0.297944 7 H 0.142953 8 H 0.153215 9 C -0.296015 10 H 0.149181 11 H 0.141934 12 C -0.067031 13 H 0.130592 14 C -0.339157 15 H 0.138140 16 H 0.138228 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061490 4 C 0.067394 6 C -0.001776 9 C -0.004900 12 C 0.063561 14 C -0.062789 Electronic spatial extent (au): = 903.9225 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0421 Y= -0.0023 Z= 0.0181 Tot= 0.0459 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0205 YY= -35.3064 ZZ= -40.2942 XY= 0.3020 XZ= 1.2975 YZ= -0.0870 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8135 YY= 2.9006 ZZ= -2.0871 XY= 0.3020 XZ= 1.2975 YZ= -0.0870 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2003 YYY= 0.1046 ZZZ= 0.2850 XYY= -0.1100 XXY= -0.9166 XXZ= 1.0415 XZZ= 0.8821 YZZ= 0.0928 YYZ= -0.4309 XYZ= 1.0192 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.2576 YYYY= -101.2232 ZZZZ= -87.0854 XXXY= 6.9548 XXXZ= 32.0125 YYYX= 0.3977 YYYZ= -0.1118 ZZZX= 0.5876 ZZZY= -0.8614 XXYY= -180.7525 XXZZ= -206.0924 YYZZ= -33.9894 XXYZ= 3.5082 YYXZ= -1.1042 ZZXY= 0.4485 N-N= 2.122341799328D+02 E-N=-9.665660055707D+02 KE= 2.323484246518D+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 0.025797792 0.030742285 -0.000358199 2 1 0.002097692 -0.012708456 -0.000522899 3 1 -0.011939303 -0.004219368 0.000456877 4 6 -0.045712836 -0.011348193 0.005012395 5 1 0.013343064 0.003618508 -0.000350900 6 6 0.030848694 -0.024555113 -0.020510865 7 1 -0.016594425 -0.003455615 0.004392456 8 1 0.003318466 0.012194556 0.014257207 9 6 -0.031786166 0.025741546 0.009821201 10 1 -0.002903895 -0.014037639 -0.013780616 11 1 0.016741351 0.003527267 -0.004105073 12 6 0.045047763 0.009822058 -0.005119531 13 1 -0.013667046 -0.003902039 0.009956885 14 6 -0.024733476 -0.028809937 0.000856784 15 1 -0.004198478 0.014317498 -0.007270979 16 1 0.014340805 0.003072641 0.007265257 ------------------------------------------------------------------- Cartesian Forces: Max 0.045712836 RMS 0.017035864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019923923 RMS 0.008243428 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.96435464D-02 EMin= 2.36824098D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06530887 RMS(Int)= 0.00457555 Iteration 2 RMS(Cart)= 0.00485330 RMS(Int)= 0.00013380 Iteration 3 RMS(Cart)= 0.00002831 RMS(Int)= 0.00013122 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01206 0.00000 0.03078 0.03078 2.05279 R2 2.02201 0.01194 0.00000 0.03046 0.03046 2.05247 R3 2.56096 -0.01992 0.00000 -0.03565 -0.03565 2.52531 R4 2.02201 0.01334 0.00000 0.03404 0.03404 2.05605 R5 2.91018 -0.01345 0.00000 -0.04412 -0.04412 2.86606 R6 2.02201 0.01726 0.00000 0.04404 0.04404 2.06605 R7 2.02201 0.01882 0.00000 0.04802 0.04802 2.07003 R8 2.91018 0.00654 0.00000 0.02144 0.02144 2.93162 R9 2.02201 0.01936 0.00000 0.04939 0.04939 2.07140 R10 2.02201 0.01739 0.00000 0.04438 0.04438 2.06639 R11 2.91018 -0.01313 0.00000 -0.04307 -0.04307 2.86711 R12 2.02201 0.01367 0.00000 0.03487 0.03487 2.05688 R13 2.56096 -0.01717 0.00000 -0.03071 -0.03071 2.53024 R14 2.02201 0.01237 0.00000 0.03156 0.03156 2.05357 R15 2.02201 0.01219 0.00000 0.03111 0.03111 2.05311 A1 2.09241 -0.00589 0.00000 -0.03277 -0.03277 2.05964 A2 2.09836 0.00324 0.00000 0.01805 0.01805 2.11641 A3 2.09241 0.00265 0.00000 0.01472 0.01472 2.10714 A4 2.09241 -0.00330 0.00000 -0.00866 -0.00870 2.08372 A5 2.09836 0.01391 0.00000 0.05803 0.05799 2.15635 A6 2.09241 -0.01061 0.00000 -0.04936 -0.04940 2.04302 A7 1.91063 -0.00377 0.00000 -0.01587 -0.01625 1.89438 A8 1.91063 -0.00061 0.00000 0.00551 0.00556 1.91620 A9 1.91063 0.00824 0.00000 0.04046 0.04028 1.95091 A10 1.91063 -0.00026 0.00000 -0.02102 -0.02108 1.88955 A11 1.91063 0.00010 0.00000 0.00898 0.00892 1.91956 A12 1.91063 -0.00370 0.00000 -0.01808 -0.01827 1.89236 A13 1.91063 -0.00369 0.00000 -0.01928 -0.01969 1.89094 A14 1.91063 0.00063 0.00000 0.00493 0.00494 1.91558 A15 1.91063 0.00487 0.00000 0.02538 0.02526 1.93589 A16 1.91063 -0.00059 0.00000 -0.01892 -0.01892 1.89171 A17 1.91063 0.00192 0.00000 0.02502 0.02511 1.93575 A18 1.91063 -0.00314 0.00000 -0.01712 -0.01713 1.89351 A19 2.09240 -0.01093 0.00000 -0.05110 -0.05112 2.04129 A20 2.09837 0.01398 0.00000 0.05832 0.05830 2.15667 A21 2.09241 -0.00305 0.00000 -0.00722 -0.00723 2.08518 A22 2.09861 0.00348 0.00000 0.01937 0.01937 2.11798 A23 2.09217 0.00262 0.00000 0.01458 0.01458 2.10674 A24 2.09241 -0.00610 0.00000 -0.03395 -0.03395 2.05846 D1 0.00000 -0.00021 0.00000 -0.00200 -0.00190 -0.00190 D2 3.14159 -0.00072 0.00000 -0.01796 -0.01807 3.12353 D3 3.14159 -0.00014 0.00000 -0.00059 -0.00049 3.14110 D4 0.00000 -0.00065 0.00000 -0.01655 -0.01666 -0.01666 D5 0.09250 0.00214 0.00000 0.02400 0.02383 0.11633 D6 2.18690 -0.00087 0.00000 -0.00808 -0.00826 2.17864 D7 -2.00189 -0.00073 0.00000 -0.00206 -0.00193 -2.00382 D8 -3.04909 0.00163 0.00000 0.00804 0.00801 -3.04108 D9 -0.95469 -0.00137 0.00000 -0.02404 -0.02407 -0.97877 D10 1.13970 -0.00124 0.00000 -0.01802 -0.01775 1.12195 D11 1.04720 -0.00236 0.00000 -0.02339 -0.02308 1.02411 D12 -1.04720 0.00024 0.00000 0.00857 0.00876 -1.03843 D13 -3.14159 0.00072 0.00000 0.01098 0.01105 -3.13054 D14 -1.04720 -0.00285 0.00000 -0.03423 -0.03423 -1.08143 D15 -3.14159 -0.00026 0.00000 -0.00227 -0.00239 3.13921 D16 1.04720 0.00022 0.00000 0.00014 -0.00010 1.04710 D17 3.14159 -0.00033 0.00000 -0.00293 -0.00288 3.13871 D18 1.04720 0.00226 0.00000 0.02903 0.02897 1.07616 D19 -1.04720 0.00275 0.00000 0.03145 0.03126 -1.01594 D20 -1.13970 0.00059 0.00000 -0.00722 -0.00753 -1.14723 D21 2.00189 0.00025 0.00000 -0.01801 -0.01821 1.98368 D22 0.95469 0.00024 0.00000 0.00003 0.00023 0.95492 D23 -2.18690 -0.00011 0.00000 -0.01076 -0.01046 -2.19736 D24 3.04909 -0.00124 0.00000 -0.01831 -0.01836 3.03073 D25 -0.09250 -0.00158 0.00000 -0.02910 -0.02905 -0.12155 D26 -2.85693 -0.00856 0.00000 -0.18255 -0.18248 -3.03940 D27 0.28449 -0.00863 0.00000 -0.18398 -0.18390 0.10059 D28 0.28467 -0.00890 0.00000 -0.19334 -0.19342 0.09125 D29 -2.85709 -0.00897 0.00000 -0.19476 -0.19484 -3.05193 Item Value Threshold Converged? Maximum Force 0.019924 0.000450 NO RMS Force 0.008243 0.000300 NO Maximum Displacement 0.322098 0.001800 NO RMS Displacement 0.065255 0.001200 NO Predicted change in Energy=-1.170529D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.653358 -2.174528 2.119787 2 1 0 -7.101595 -3.110191 2.109073 3 1 0 -8.738049 -2.222343 2.148337 4 6 0 -7.022108 -0.996902 2.097042 5 1 0 -5.934685 -0.974471 2.069020 6 6 0 -7.740155 0.338971 2.087591 7 1 0 -8.810154 0.159467 2.222493 8 1 0 -7.387651 0.955412 2.921657 9 6 0 -7.495149 1.114806 0.766708 10 1 0 -7.845593 0.495603 -0.067136 11 1 0 -6.424374 1.294408 0.636743 12 6 0 -8.208915 2.453517 0.784402 13 1 0 -9.297039 2.432351 0.800697 14 6 0 -7.572745 3.631649 0.792831 15 1 0 -8.115896 4.566740 0.900119 16 1 0 -6.491893 3.679258 0.693394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086289 0.000000 3 H 1.086120 1.862203 0.000000 4 C 1.336337 2.114818 2.109216 0.000000 5 H 2.096795 2.434047 3.069581 1.088015 0.000000 6 C 2.515203 3.507840 2.749511 1.516654 2.232756 7 H 2.606964 3.690895 2.384055 2.133082 3.094785 8 H 3.241931 4.155870 3.538322 2.150614 2.561748 9 C 3.560277 4.450554 3.819720 2.540249 2.914814 10 H 3.456760 4.276818 3.618291 2.754881 3.221157 11 H 3.967788 4.693281 4.472757 2.782061 2.727458 12 C 4.848783 5.825441 4.899384 3.877747 4.309695 13 H 5.066066 6.103409 4.877989 4.314580 4.951819 14 C 5.956425 6.885266 6.120829 4.840212 5.052548 15 H 6.866311 7.837452 6.930856 5.795093 6.068692 16 H 6.135993 6.962220 6.480044 4.910990 4.884672 6 7 8 9 10 6 C 0.000000 7 H 1.093306 0.000000 8 H 1.095411 1.773660 0.000000 9 C 1.551347 2.182022 2.163508 0.000000 10 H 2.162984 2.507144 3.058434 1.096139 0.000000 11 H 2.179243 3.081338 2.502729 1.093484 1.775782 12 C 2.527714 2.773492 2.736174 1.517209 2.165767 13 H 2.908990 2.724805 3.213344 2.232462 2.571152 14 C 3.542055 3.953626 3.424676 2.518174 3.263245 15 H 4.407414 4.653463 4.202219 3.509839 4.193185 16 H 3.828767 4.483459 3.631374 2.754689 3.542114 11 12 13 14 15 11 H 0.000000 12 C 2.133055 0.000000 13 H 3.094188 1.088452 0.000000 14 C 2.608795 1.338947 2.100373 0.000000 15 H 3.693070 2.118432 2.441434 1.086701 0.000000 16 H 2.386478 2.111609 3.071667 1.086461 1.862189 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 -2.969091 0.228470 -0.131108 2 1 0 -3.900756 -0.265858 -0.391230 3 1 0 -2.953106 1.314435 -0.122096 4 6 0 -1.871832 -0.473124 0.168202 5 1 0 -1.912528 -1.560269 0.152859 6 6 0 -0.539482 0.162516 0.516116 7 1 0 -0.679611 1.244143 0.592046 8 1 0 -0.194211 -0.207931 1.487445 9 6 0 0.545841 -0.158259 -0.544948 10 1 0 0.197724 0.210304 -1.516800 11 1 0 0.684686 -1.240557 -0.616094 12 6 0 1.873337 0.473541 -0.170110 13 1 0 1.918450 1.561048 -0.165721 14 6 0 2.962376 -0.232299 0.159377 15 1 0 3.866947 0.255619 0.512375 16 1 0 2.965518 -1.315999 0.082038 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4470441 1.3566959 1.3376110 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 211.7063189302 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= 3.59D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\b3_anti2_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.007357 0.000083 -0.001061 Ang= -0.85 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) = -234.610371006 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 0.005561670 0.004245626 -0.000390730 2 1 -0.001675036 -0.001312251 0.000216335 3 1 -0.001166802 -0.002327572 0.000123758 4 6 -0.009010617 0.001304036 0.001245432 5 1 0.001917326 0.001093878 -0.000381548 6 6 0.009568441 -0.008485146 -0.005149099 7 1 -0.002462709 0.001862946 0.001049675 8 1 -0.000989413 0.001491824 0.001725603 9 6 -0.008893527 0.008220814 0.004417708 10 1 0.000626774 -0.000438825 -0.001585528 11 1 0.002410471 -0.001935855 -0.001357030 12 6 0.009701419 0.000460794 -0.003543554 13 1 -0.001592344 -0.000867273 0.003532575 14 6 -0.006586088 -0.006459199 0.000221358 15 1 0.001341613 0.001115814 -0.003192000 16 1 0.001248822 0.002030388 0.003067046 ------------------------------------------------------------------- Cartesian Forces: Max 0.009701419 RMS 0.004014661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005208424 RMS 0.001903453 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.21D-02 DEPred=-1.17D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.38D-01 DXNew= 5.0454D-01 1.3141D+00 Trust test= 1.03D+00 RLast= 4.38D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.01242 0.01242 Eigenvalues --- 0.02678 0.02681 0.02681 0.02975 0.04068 Eigenvalues --- 0.04201 0.05247 0.05363 0.08887 0.09069 Eigenvalues --- 0.12615 0.12831 0.15228 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.20246 0.21980 Eigenvalues --- 0.22000 0.22037 0.27536 0.28519 0.28615 Eigenvalues --- 0.36711 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37762 Eigenvalues --- 0.53088 0.54107 RFO step: Lambda=-1.10427383D-03 EMin= 2.36788937D-03 Quartic linear search produced a step of 0.31192. Iteration 1 RMS(Cart)= 0.03960126 RMS(Int)= 0.00116022 Iteration 2 RMS(Cart)= 0.00133355 RMS(Int)= 0.00011323 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00011322 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05279 0.00028 0.00960 -0.00804 0.00156 2.05435 R2 2.05247 0.00127 0.00950 -0.00446 0.00504 2.05751 R3 2.52531 -0.00182 -0.01112 0.00587 -0.00525 2.52006 R4 2.05605 0.00195 0.01062 -0.00313 0.00749 2.06354 R5 2.86606 -0.00470 -0.01376 -0.00841 -0.02217 2.84389 R6 2.06605 0.00223 0.01374 -0.00507 0.00867 2.07472 R7 2.07003 0.00183 0.01498 -0.00763 0.00735 2.07738 R8 2.93162 -0.00056 0.00669 -0.00894 -0.00225 2.92937 R9 2.07140 0.00125 0.01541 -0.01007 0.00534 2.07674 R10 2.06639 0.00220 0.01384 -0.00527 0.00857 2.07496 R11 2.86711 -0.00521 -0.01343 -0.01103 -0.02446 2.84265 R12 2.05688 0.00166 0.01088 -0.00438 0.00650 2.06337 R13 2.53024 -0.00481 -0.00958 -0.00280 -0.01239 2.51786 R14 2.05357 -0.00002 0.00984 -0.00933 0.00052 2.05409 R15 2.05311 0.00105 0.00970 -0.00543 0.00428 2.05739 A1 2.05964 -0.00300 -0.01022 -0.01419 -0.02442 2.03522 A2 2.11641 0.00134 0.00563 0.00525 0.01087 2.12727 A3 2.10714 0.00167 0.00459 0.00895 0.01353 2.12067 A4 2.08372 -0.00117 -0.00271 -0.00204 -0.00477 2.07895 A5 2.15635 0.00450 0.01809 0.00911 0.02719 2.18354 A6 2.04302 -0.00334 -0.01541 -0.00702 -0.02243 2.02058 A7 1.89438 0.00079 -0.00507 0.02352 0.01833 1.91271 A8 1.91620 -0.00014 0.00173 0.00176 0.00356 1.91976 A9 1.95091 0.00158 0.01256 0.00276 0.01519 1.96610 A10 1.88955 -0.00075 -0.00658 -0.01659 -0.02332 1.86623 A11 1.91956 -0.00107 0.00278 -0.01108 -0.00860 1.91096 A12 1.89236 -0.00049 -0.00570 -0.00122 -0.00709 1.88526 A13 1.89094 -0.00033 -0.00614 0.00070 -0.00554 1.88540 A14 1.91558 -0.00130 0.00154 -0.00544 -0.00441 1.91117 A15 1.93589 0.00286 0.00788 0.01548 0.02313 1.95903 A16 1.89171 -0.00061 -0.00590 -0.01833 -0.02423 1.86748 A17 1.93575 -0.00134 0.00783 -0.02045 -0.01247 1.92327 A18 1.89351 0.00063 -0.00534 0.02706 0.02153 1.91504 A19 2.04129 -0.00292 -0.01595 -0.00345 -0.01948 2.02180 A20 2.15667 0.00423 0.01819 0.00734 0.02543 2.18210 A21 2.08518 -0.00131 -0.00226 -0.00410 -0.00645 2.07873 A22 2.11798 0.00110 0.00604 0.00292 0.00896 2.12694 A23 2.10674 0.00167 0.00455 0.00906 0.01360 2.12035 A24 2.05846 -0.00278 -0.01059 -0.01197 -0.02256 2.03590 D1 -0.00190 0.00018 -0.00059 0.00910 0.00854 0.00664 D2 3.12353 0.00010 -0.00564 0.01335 0.00768 3.13121 D3 3.14110 -0.00003 -0.00015 -0.00139 -0.00151 3.13959 D4 -0.01666 -0.00011 -0.00520 0.00285 -0.00237 -0.01903 D5 0.11633 0.00016 0.00743 -0.03421 -0.02671 0.08963 D6 2.17864 -0.00036 -0.00258 -0.03940 -0.04208 2.13657 D7 -2.00382 -0.00004 -0.00060 -0.03795 -0.03859 -2.04241 D8 -3.04108 0.00010 0.00250 -0.03002 -0.02741 -3.06849 D9 -0.97877 -0.00042 -0.00751 -0.03521 -0.04278 -1.02155 D10 1.12195 -0.00010 -0.00554 -0.03376 -0.03929 1.08267 D11 1.02411 -0.00026 -0.00720 -0.00145 -0.00853 1.01559 D12 -1.03843 0.00141 0.00273 0.02332 0.02607 -1.01237 D13 -3.13054 -0.00034 0.00345 -0.01663 -0.01318 3.13947 D14 -1.08143 -0.00157 -0.01068 -0.02544 -0.03600 -1.11743 D15 3.13921 0.00009 -0.00074 -0.00067 -0.00141 3.13780 D16 1.04710 -0.00166 -0.00003 -0.04063 -0.04065 1.00645 D17 3.13871 0.00024 -0.00090 0.00168 0.00076 3.13947 D18 1.07616 0.00190 0.00904 0.02645 0.03536 1.11152 D19 -1.01594 0.00015 0.00975 -0.01351 -0.00389 -1.01983 D20 -1.14723 0.00018 -0.00235 0.06101 0.05875 -1.08848 D21 1.98368 -0.00012 -0.00568 0.03885 0.03334 2.01702 D22 0.95492 0.00078 0.00007 0.05858 0.05870 1.01362 D23 -2.19736 0.00048 -0.00326 0.03641 0.03329 -2.16406 D24 3.03073 -0.00038 -0.00573 0.04083 0.03483 3.06556 D25 -0.12155 -0.00068 -0.00906 0.01867 0.00943 -0.11212 D26 -3.03940 -0.00256 -0.05692 -0.02699 -0.08384 -3.12324 D27 0.10059 -0.00253 -0.05736 -0.02489 -0.08219 0.01841 D28 0.09125 -0.00288 -0.06033 -0.04968 -0.11008 -0.01882 D29 -3.05193 -0.00285 -0.06078 -0.04758 -0.10842 3.12283 Item Value Threshold Converged? Maximum Force 0.005208 0.000450 NO RMS Force 0.001903 0.000300 NO Maximum Displacement 0.182618 0.001800 NO RMS Displacement 0.039429 0.001200 NO Predicted change in Energy=-1.278020D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.655329 -2.192563 2.126052 2 1 0 -7.100041 -3.127074 2.113137 3 1 0 -8.739675 -2.270401 2.185977 4 6 0 -7.043072 -1.008723 2.080772 5 1 0 -5.953115 -0.976127 2.022906 6 6 0 -7.738442 0.325913 2.081838 7 1 0 -8.817856 0.178486 2.217868 8 1 0 -7.388674 0.931304 2.930146 9 6 0 -7.486266 1.131453 0.781646 10 1 0 -7.833878 0.525442 -0.066669 11 1 0 -6.406978 1.282362 0.647441 12 6 0 -8.187624 2.462174 0.791153 13 1 0 -9.277557 2.425328 0.845131 14 6 0 -7.579102 3.647423 0.778741 15 1 0 -8.137713 4.579548 0.803482 16 1 0 -6.494038 3.729203 0.743135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087117 0.000000 3 H 1.088787 1.851376 0.000000 4 C 1.333561 2.119364 2.116923 0.000000 5 H 2.094728 2.439294 3.076793 1.091978 0.000000 6 C 2.520234 3.511645 2.784629 1.504923 2.210469 7 H 2.642304 3.726738 2.450342 2.139654 3.094816 8 H 3.236698 4.149848 3.553858 2.145829 2.553861 9 C 3.589580 4.478514 3.887903 2.542538 2.886723 10 H 3.496777 4.316357 3.702920 2.755093 3.187209 11 H 3.977408 4.698056 4.520033 2.776351 2.683034 12 C 4.871536 5.845525 4.964631 3.875596 4.281607 13 H 5.059377 6.097424 4.912948 4.279304 4.899895 14 C 5.993871 6.921266 6.192567 4.864392 5.056580 15 H 6.916890 7.885682 7.013947 5.835965 6.093028 16 H 6.190991 7.018025 6.566577 4.953651 4.906174 6 7 8 9 10 6 C 0.000000 7 H 1.097895 0.000000 8 H 1.099301 1.765400 0.000000 9 C 1.550157 2.178075 2.160008 0.000000 10 H 2.159861 2.511513 3.056768 1.098964 0.000000 11 H 2.178322 3.081740 2.509525 1.098020 1.766048 12 C 2.535990 2.765491 2.749032 1.504265 2.147539 13 H 2.881989 2.672832 3.185479 2.210626 2.554438 14 C 3.571538 3.954633 3.470175 2.517684 3.244441 15 H 4.459487 4.672519 4.288758 3.509162 4.157554 16 H 3.863037 4.492501 3.662190 2.781063 3.565816 11 12 13 14 15 11 H 0.000000 12 C 2.140867 0.000000 13 H 3.096074 1.091890 0.000000 14 C 2.642845 1.332393 2.093484 0.000000 15 H 3.727093 2.117998 2.437549 1.086975 0.000000 16 H 2.450259 2.115634 3.075463 1.088724 1.851592 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 -2.988822 0.216417 -0.136999 2 1 0 -3.917468 -0.295246 -0.377081 3 1 0 -3.013760 1.304816 -0.151903 4 6 0 -1.875918 -0.451011 0.170195 5 1 0 -1.895366 -1.542805 0.175050 6 6 0 -0.550931 0.181269 0.500993 7 1 0 -0.663519 1.272659 0.540563 8 1 0 -0.218284 -0.142519 1.497472 9 6 0 0.557540 -0.187718 -0.517891 10 1 0 0.224167 0.133947 -1.514443 11 1 0 0.672992 -1.279029 -0.554767 12 6 0 1.876859 0.451234 -0.180328 13 1 0 1.893265 1.542958 -0.190073 14 6 0 2.982511 -0.210495 0.158666 15 1 0 3.905887 0.305324 0.409309 16 1 0 3.004657 -1.298281 0.198051 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9894923 1.3431933 1.3241337 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 211.6660249477 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\b3_anti2_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 0.021248 0.000273 -0.000863 Ang= 2.44 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) = -234.611658884 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168615 0.000018493 0.000280392 2 1 -0.000230227 0.000104781 -0.000004569 3 1 0.000208387 -0.000242955 -0.000132855 4 6 -0.000114495 0.000542803 0.000052130 5 1 -0.000120232 -0.000115215 -0.000116963 6 6 0.000365112 -0.000411396 -0.000878756 7 1 0.000010587 0.000273960 0.000251898 8 1 -0.000195640 -0.000223241 0.000302734 9 6 -0.000356277 -0.000327238 0.001477926 10 1 0.000149357 0.000297816 -0.000527090 11 1 -0.000165398 -0.000189003 -0.000296053 12 6 -0.000207432 -0.001245857 0.000641832 13 1 0.000053006 -0.000028500 -0.000639870 14 6 0.000358471 0.001168478 -0.000041882 15 1 0.000264356 0.000042946 0.000071130 16 1 -0.000188189 0.000334128 -0.000440002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477926 RMS 0.000440823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001578656 RMS 0.000315410 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 Update second derivatives using D2CorX and points 2 3 DE= -1.29D-03 DEPred=-1.28D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 8.4853D-01 7.9458D-01 Trust test= 1.01D+00 RLast= 2.65D-01 DXMaxT set to 7.95D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01252 0.01271 Eigenvalues --- 0.02661 0.02681 0.02687 0.03166 0.03920 Eigenvalues --- 0.04003 0.05075 0.05331 0.09135 0.09239 Eigenvalues --- 0.12760 0.12857 0.14833 0.15998 0.16000 Eigenvalues --- 0.16000 0.16008 0.16028 0.19753 0.21958 Eigenvalues --- 0.22008 0.22022 0.27621 0.28530 0.28606 Eigenvalues --- 0.36784 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37778 Eigenvalues --- 0.53564 0.54274 RFO step: Lambda=-9.04483612D-05 EMin= 2.35273604D-03 Quartic linear search produced a step of 0.01087. Iteration 1 RMS(Cart)= 0.02125545 RMS(Int)= 0.00018925 Iteration 2 RMS(Cart)= 0.00028945 RMS(Int)= 0.00002514 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05435 -0.00021 0.00002 -0.00018 -0.00016 2.05419 R2 2.05751 -0.00020 0.00005 -0.00012 -0.00006 2.05744 R3 2.52006 0.00004 -0.00006 -0.00039 -0.00045 2.51961 R4 2.06354 -0.00012 0.00008 0.00018 0.00026 2.06380 R5 2.84389 -0.00031 -0.00024 -0.00189 -0.00213 2.84176 R6 2.07472 -0.00002 0.00009 0.00058 0.00067 2.07539 R7 2.07738 0.00005 0.00008 0.00078 0.00086 2.07824 R8 2.92937 -0.00021 -0.00002 -0.00051 -0.00054 2.92883 R9 2.07674 0.00020 0.00006 0.00117 0.00123 2.07797 R10 2.07496 -0.00015 0.00009 0.00021 0.00030 2.07526 R11 2.84265 0.00011 -0.00027 -0.00042 -0.00068 2.84196 R12 2.06337 -0.00008 0.00007 0.00027 0.00034 2.06371 R13 2.51786 0.00158 -0.00013 0.00245 0.00231 2.52017 R14 2.05409 -0.00010 0.00001 0.00011 0.00012 2.05420 R15 2.05739 -0.00015 0.00005 0.00001 0.00006 2.05745 A1 2.03522 -0.00027 -0.00027 -0.00243 -0.00270 2.03252 A2 2.12727 0.00002 0.00012 0.00050 0.00062 2.12789 A3 2.12067 0.00025 0.00015 0.00196 0.00211 2.12277 A4 2.07895 -0.00031 -0.00005 -0.00177 -0.00183 2.07712 A5 2.18354 0.00039 0.00030 0.00282 0.00311 2.18665 A6 2.02058 -0.00008 -0.00024 -0.00105 -0.00129 2.01929 A7 1.91271 0.00022 0.00020 0.00254 0.00274 1.91544 A8 1.91976 -0.00019 0.00004 -0.00236 -0.00232 1.91744 A9 1.96610 -0.00017 0.00017 0.00060 0.00076 1.96686 A10 1.86623 -0.00023 -0.00025 -0.00396 -0.00421 1.86202 A11 1.91096 0.00005 -0.00009 0.00139 0.00129 1.91225 A12 1.88526 0.00031 -0.00008 0.00151 0.00144 1.88670 A13 1.88540 0.00016 -0.00006 0.00184 0.00178 1.88718 A14 1.91117 -0.00012 -0.00005 0.00143 0.00137 1.91254 A15 1.95903 0.00077 0.00025 0.00528 0.00552 1.96455 A16 1.86748 -0.00013 -0.00026 -0.00502 -0.00529 1.86219 A17 1.92327 -0.00057 -0.00014 -0.00445 -0.00459 1.91868 A18 1.91504 -0.00016 0.00023 0.00046 0.00067 1.91571 A19 2.02180 -0.00037 -0.00021 -0.00236 -0.00268 2.01912 A20 2.18210 0.00068 0.00028 0.00435 0.00451 2.18661 A21 2.07873 -0.00030 -0.00007 -0.00111 -0.00130 2.07743 A22 2.12694 0.00010 0.00010 0.00100 0.00108 2.12801 A23 2.12035 0.00030 0.00015 0.00226 0.00238 2.12273 A24 2.03590 -0.00041 -0.00025 -0.00325 -0.00352 2.03238 D1 0.00664 -0.00002 0.00009 -0.00049 -0.00040 0.00624 D2 3.13121 -0.00002 0.00008 -0.00106 -0.00098 3.13023 D3 3.13959 0.00011 -0.00002 0.00426 0.00424 -3.13935 D4 -0.01903 0.00011 -0.00003 0.00369 0.00366 -0.01537 D5 0.08963 0.00008 -0.00029 -0.01679 -0.01708 0.07254 D6 2.13657 -0.00018 -0.00046 -0.02149 -0.02195 2.11462 D7 -2.04241 -0.00003 -0.00042 -0.02081 -0.02123 -2.06364 D8 -3.06849 0.00007 -0.00030 -0.01736 -0.01765 -3.08614 D9 -1.02155 -0.00019 -0.00046 -0.02205 -0.02252 -1.04406 D10 1.08267 -0.00004 -0.00043 -0.02137 -0.02180 1.06086 D11 1.01559 0.00011 -0.00009 0.00284 0.00274 1.01833 D12 -1.01237 0.00024 0.00028 0.00702 0.00731 -1.00506 D13 3.13947 0.00000 -0.00014 0.00186 0.00172 3.14119 D14 -1.11743 -0.00010 -0.00039 -0.00182 -0.00222 -1.11965 D15 3.13780 0.00003 -0.00002 0.00236 0.00235 3.14015 D16 1.00645 -0.00020 -0.00044 -0.00280 -0.00324 1.00321 D17 3.13947 -0.00002 0.00001 0.00130 0.00130 3.14078 D18 1.11152 0.00011 0.00038 0.00548 0.00587 1.11739 D19 -1.01983 -0.00013 -0.00004 0.00032 0.00028 -1.01955 D20 -1.08848 -0.00012 0.00064 0.01892 0.01957 -1.06891 D21 2.01702 0.00024 0.00036 0.04774 0.04811 2.06514 D22 1.01362 0.00020 0.00064 0.02170 0.02233 1.03595 D23 -2.16406 0.00057 0.00036 0.05052 0.05087 -2.11319 D24 3.06556 -0.00039 0.00038 0.01319 0.01357 3.07912 D25 -0.11212 -0.00002 0.00010 0.04201 0.04211 -0.07001 D26 -3.12324 -0.00011 -0.00091 -0.01620 -0.01711 -3.14036 D27 0.01841 0.00020 -0.00089 -0.00428 -0.00518 0.01322 D28 -0.01882 0.00026 -0.00120 0.01347 0.01228 -0.00654 D29 3.12283 0.00058 -0.00118 0.02539 0.02421 -3.13614 Item Value Threshold Converged? Maximum Force 0.001579 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.084884 0.001800 NO RMS Displacement 0.021190 0.001200 NO Predicted change in Energy=-4.602503D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.654047 -2.202144 2.125340 2 1 0 -7.094599 -3.133951 2.105658 3 1 0 -8.737478 -2.288164 2.189840 4 6 0 -7.048530 -1.015204 2.077714 5 1 0 -5.959052 -0.978710 2.011218 6 6 0 -7.746267 0.316896 2.086250 7 1 0 -8.827147 0.168823 2.212445 8 1 0 -7.406363 0.911211 2.946903 9 6 0 -7.481797 1.138659 0.799058 10 1 0 -7.820734 0.544458 -0.061873 11 1 0 -6.401120 1.288150 0.673400 12 6 0 -8.181352 2.469905 0.810487 13 1 0 -9.271130 2.431484 0.869824 14 6 0 -7.577350 3.657948 0.762883 15 1 0 -8.138350 4.588956 0.775394 16 1 0 -6.494043 3.745427 0.698216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087029 0.000000 3 H 1.088753 1.849728 0.000000 4 C 1.333322 2.119432 2.117911 0.000000 5 H 2.093519 2.437919 3.076723 1.092115 0.000000 6 C 2.521031 3.511893 2.789188 1.503795 2.208702 7 H 2.646741 3.731145 2.458727 2.140923 3.095690 8 H 3.229442 4.143456 3.546973 2.143504 2.557737 9 C 3.598564 4.484677 3.905653 2.542009 2.875993 10 H 3.515041 4.330838 3.732878 2.758021 3.175470 11 H 3.982475 4.699708 4.533010 2.774289 2.669052 12 C 4.882104 5.853350 4.985089 3.877517 4.274731 13 H 5.065746 6.102347 4.929736 4.275348 4.888974 14 C 6.016881 6.940172 6.224014 4.883317 5.067133 15 H 6.940889 7.905840 7.046587 5.855796 6.105367 16 H 6.225423 7.047510 6.607735 4.987391 4.932308 6 7 8 9 10 6 C 0.000000 7 H 1.098250 0.000000 8 H 1.099759 1.763292 0.000000 9 C 1.549872 2.179039 2.161172 0.000000 10 H 2.161426 2.515252 3.059239 1.099616 0.000000 11 H 2.179197 3.083368 2.514242 1.098180 1.763238 12 C 2.540142 2.770833 2.755796 1.503903 2.144388 13 H 2.876869 2.668217 3.178497 2.208645 2.555889 14 C 3.597563 3.979600 3.513367 2.521360 3.230058 15 H 4.485818 4.698630 4.333251 3.512288 4.142445 16 H 3.905064 4.530823 3.731179 2.789456 3.547400 11 12 13 14 15 11 H 0.000000 12 C 2.141159 0.000000 13 H 3.095601 1.092068 0.000000 14 C 2.647162 1.333615 2.093930 0.000000 15 H 3.731445 2.119777 2.438605 1.087038 0.000000 16 H 2.459158 2.118153 3.077029 1.088756 1.849660 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 -2.997701 0.205083 -0.149740 2 1 0 -3.921399 -0.321695 -0.375393 3 1 0 -3.033545 1.291909 -0.203659 4 6 0 -1.879646 -0.442067 0.180258 5 1 0 -1.891239 -1.533424 0.219256 6 6 0 -0.559916 0.207594 0.492753 7 1 0 -0.672146 1.300033 0.481225 8 1 0 -0.239918 -0.066256 1.508665 9 6 0 0.560310 -0.209480 -0.493780 10 1 0 0.240439 0.063376 -1.509845 11 1 0 0.673771 -1.301712 -0.481368 12 6 0 1.878550 0.442301 -0.178901 13 1 0 1.890229 1.533320 -0.225311 14 6 0 2.997748 -0.203376 0.151290 15 1 0 3.922697 0.324268 0.369720 16 1 0 3.035046 -1.290145 0.205437 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2342700 1.3354735 1.3153299 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 211.4815506423 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\b3_anti2_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 0.018688 0.000282 -0.000475 Ang= 2.14 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) = -234.611703814 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253828 -0.000319037 -0.000000114 2 1 -0.000016582 0.000137703 0.000091645 3 1 0.000143285 0.000003037 -0.000019137 4 6 0.000406560 0.000138529 -0.000234925 5 1 -0.000145401 -0.000065215 0.000046734 6 6 -0.000149065 0.000535683 -0.000362547 7 1 0.000191331 0.000039995 -0.000013049 8 1 -0.000041121 -0.000118327 0.000008511 9 6 0.000197567 -0.000562569 0.000960769 10 1 -0.000059552 0.000190735 -0.000083277 11 1 -0.000152390 -0.000035856 0.000021342 12 6 -0.000224565 0.000112069 -0.000665779 13 1 0.000144671 0.000101471 0.000229147 14 6 0.000082396 0.000010707 -0.000345678 15 1 0.000015463 -0.000153835 0.000189653 16 1 -0.000138769 -0.000015090 0.000176706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960769 RMS 0.000256342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000623637 RMS 0.000131707 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 2 3 4 DE= -4.49D-05 DEPred=-4.60D-05 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.3363D+00 3.2421D-01 Trust test= 9.76D-01 RLast= 1.08D-01 DXMaxT set to 7.95D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00211 0.00237 0.00237 0.01243 0.01524 Eigenvalues --- 0.02660 0.02682 0.02935 0.03235 0.03875 Eigenvalues --- 0.03931 0.05010 0.05314 0.08943 0.09229 Eigenvalues --- 0.12552 0.12791 0.15011 0.15952 0.16000 Eigenvalues --- 0.16000 0.16005 0.16047 0.19499 0.21797 Eigenvalues --- 0.21965 0.22042 0.27686 0.28440 0.28923 Eigenvalues --- 0.36752 0.37132 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37243 0.37729 Eigenvalues --- 0.53411 0.54888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.14786370D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91463 0.08537 Iteration 1 RMS(Cart)= 0.00447637 RMS(Int)= 0.00001608 Iteration 2 RMS(Cart)= 0.00002344 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05419 -0.00013 0.00001 -0.00029 -0.00028 2.05391 R2 2.05744 -0.00015 0.00001 -0.00033 -0.00033 2.05712 R3 2.51961 0.00022 0.00004 0.00023 0.00027 2.51988 R4 2.06380 -0.00015 -0.00002 -0.00028 -0.00030 2.06350 R5 2.84176 0.00016 0.00018 0.00007 0.00025 2.84201 R6 2.07539 -0.00020 -0.00006 -0.00029 -0.00035 2.07504 R7 2.07824 -0.00007 -0.00007 0.00008 0.00001 2.07825 R8 2.92883 -0.00062 0.00005 -0.00207 -0.00202 2.92681 R9 2.07797 -0.00002 -0.00011 0.00030 0.00019 2.07817 R10 2.07526 -0.00016 -0.00003 -0.00028 -0.00030 2.07496 R11 2.84196 0.00011 0.00006 0.00022 0.00028 2.84225 R12 2.06371 -0.00013 -0.00003 -0.00022 -0.00024 2.06347 R13 2.52017 -0.00016 -0.00020 0.00023 0.00003 2.52020 R14 2.05420 -0.00014 -0.00001 -0.00025 -0.00026 2.05395 R15 2.05745 -0.00015 -0.00001 -0.00031 -0.00032 2.05713 A1 2.03252 0.00003 0.00023 -0.00038 -0.00015 2.03236 A2 2.12789 -0.00008 -0.00005 -0.00032 -0.00037 2.12751 A3 2.12277 0.00005 -0.00018 0.00070 0.00052 2.12329 A4 2.07712 -0.00006 0.00016 -0.00071 -0.00056 2.07656 A5 2.18665 -0.00001 -0.00027 0.00065 0.00038 2.18703 A6 2.01929 0.00007 0.00011 0.00012 0.00023 2.01952 A7 1.91544 0.00006 -0.00023 0.00065 0.00042 1.91586 A8 1.91744 -0.00003 0.00020 -0.00092 -0.00072 1.91672 A9 1.96686 -0.00014 -0.00006 -0.00039 -0.00046 1.96640 A10 1.86202 -0.00004 0.00036 -0.00104 -0.00068 1.86134 A11 1.91225 0.00003 -0.00011 0.00048 0.00037 1.91262 A12 1.88670 0.00013 -0.00012 0.00119 0.00106 1.88777 A13 1.88718 0.00007 -0.00015 0.00104 0.00089 1.88807 A14 1.91254 -0.00010 -0.00012 0.00042 0.00030 1.91284 A15 1.96455 0.00028 -0.00047 0.00242 0.00195 1.96650 A16 1.86219 0.00004 0.00045 -0.00124 -0.00079 1.86141 A17 1.91868 -0.00026 0.00039 -0.00296 -0.00257 1.91610 A18 1.91571 -0.00004 -0.00006 0.00013 0.00008 1.91579 A19 2.01912 0.00011 0.00023 -0.00007 0.00016 2.01928 A20 2.18661 -0.00002 -0.00039 0.00087 0.00049 2.18710 A21 2.07743 -0.00009 0.00011 -0.00085 -0.00074 2.07670 A22 2.12801 -0.00010 -0.00009 -0.00031 -0.00041 2.12760 A23 2.12273 0.00005 -0.00020 0.00078 0.00057 2.12330 A24 2.03238 0.00006 0.00030 -0.00040 -0.00011 2.03228 D1 0.00624 0.00004 0.00003 0.00018 0.00021 0.00646 D2 3.13023 0.00011 0.00008 0.00448 0.00457 3.13479 D3 -3.13935 -0.00002 -0.00036 -0.00102 -0.00138 -3.14073 D4 -0.01537 0.00004 -0.00031 0.00328 0.00297 -0.01240 D5 0.07254 -0.00003 0.00146 -0.00748 -0.00602 0.06652 D6 2.11462 -0.00006 0.00187 -0.00890 -0.00703 2.10759 D7 -2.06364 -0.00001 0.00181 -0.00829 -0.00648 -2.07012 D8 -3.08614 0.00003 0.00151 -0.00331 -0.00180 -3.08794 D9 -1.04406 0.00000 0.00192 -0.00473 -0.00281 -1.04687 D10 1.06086 0.00005 0.00186 -0.00412 -0.00226 1.05860 D11 1.01833 0.00006 -0.00023 0.00160 0.00137 1.01969 D12 -1.00506 0.00003 -0.00062 0.00228 0.00165 -1.00341 D13 3.14119 -0.00004 -0.00015 0.00014 0.00000 3.14118 D14 -1.11965 0.00006 0.00019 0.00069 0.00088 -1.11877 D15 3.14015 0.00003 -0.00020 0.00137 0.00116 3.14131 D16 1.00321 -0.00004 0.00028 -0.00077 -0.00049 1.00272 D17 3.14078 0.00002 -0.00011 0.00102 0.00090 -3.14150 D18 1.11739 -0.00001 -0.00050 0.00169 0.00119 1.11858 D19 -1.01955 -0.00008 -0.00002 -0.00044 -0.00047 -1.02002 D20 -1.06891 0.00008 -0.00167 0.01688 0.01522 -1.05370 D21 2.06514 -0.00008 -0.00411 0.01104 0.00693 2.07206 D22 1.03595 0.00018 -0.00191 0.01776 0.01585 1.05180 D23 -2.11319 0.00001 -0.00434 0.01191 0.00757 -2.10562 D24 3.07912 0.00004 -0.00116 0.01459 0.01343 3.09255 D25 -0.07001 -0.00012 -0.00359 0.00874 0.00514 -0.06487 D26 -3.14036 0.00025 0.00146 0.00766 0.00912 -3.13124 D27 0.01322 -0.00006 0.00044 -0.00053 -0.00009 0.01313 D28 -0.00654 0.00008 -0.00105 0.00164 0.00059 -0.00595 D29 -3.13614 -0.00023 -0.00207 -0.00656 -0.00863 3.13842 Item Value Threshold Converged? Maximum Force 0.000624 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.019376 0.001800 NO RMS Displacement 0.004477 0.001200 NO Predicted change in Energy=-6.415770D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.653596 -2.203588 2.125725 2 1 0 -7.092540 -3.134320 2.109331 3 1 0 -8.736673 -2.291486 2.190709 4 6 0 -7.049635 -1.015808 2.075380 5 1 0 -5.960282 -0.978583 2.009832 6 6 0 -7.748556 0.315815 2.084871 7 1 0 -8.829498 0.167080 2.208124 8 1 0 -7.411505 0.907705 2.948319 9 6 0 -7.480913 1.139531 0.800875 10 1 0 -7.817938 0.547950 -0.062737 11 1 0 -6.400071 1.288628 0.677581 12 6 0 -8.180289 2.471058 0.809987 13 1 0 -9.269324 2.433383 0.880077 14 6 0 -7.576776 3.659163 0.757505 15 1 0 -8.137899 4.589816 0.777014 16 1 0 -6.493863 3.747402 0.690165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086882 0.000000 3 H 1.088580 1.849368 0.000000 4 C 1.333463 2.119218 2.118195 0.000000 5 H 2.093174 2.437029 3.076488 1.091958 0.000000 6 C 2.521523 3.512034 2.790268 1.503928 2.208850 7 H 2.647566 3.731759 2.460380 2.141204 3.095846 8 H 3.227292 4.140483 3.544695 2.143099 2.558298 9 C 3.600208 4.486501 3.909022 2.540837 2.874075 10 H 3.519565 4.336265 3.739584 2.758110 3.174387 11 H 3.982967 4.700201 4.535029 2.772400 2.666188 12 C 4.884761 5.855916 4.989768 3.877864 4.274118 13 H 5.065937 6.103176 4.932125 4.272316 4.885449 14 C 6.020779 6.943582 6.229740 4.885696 5.068537 15 H 6.942904 7.907599 7.050488 5.856031 6.104829 16 H 6.230578 7.051989 6.614378 4.991580 4.935704 6 7 8 9 10 6 C 0.000000 7 H 1.098066 0.000000 8 H 1.099762 1.762701 0.000000 9 C 1.548803 2.178232 2.161036 0.000000 10 H 2.161232 2.514980 3.059586 1.099718 0.000000 11 H 2.178358 3.082620 2.514826 1.098021 1.762674 12 C 2.541023 2.772106 2.758181 1.504052 2.142729 13 H 2.871996 2.663321 3.171247 2.208787 2.559350 14 C 3.601304 3.983497 3.521009 2.521828 3.226547 15 H 4.486554 4.699679 4.335915 3.512359 4.140560 16 H 3.910914 4.536308 3.742353 2.790612 3.543519 11 12 13 14 15 11 H 0.000000 12 C 2.141225 0.000000 13 H 3.095816 1.091939 0.000000 14 C 2.647727 1.333633 2.093390 0.000000 15 H 3.731993 2.119439 2.437407 1.086902 0.000000 16 H 2.460594 2.118358 3.076670 1.088586 1.849340 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 -2.999476 0.202588 -0.151349 2 1 0 -3.922889 -0.327540 -0.369490 3 1 0 -3.037617 1.288702 -0.213864 4 6 0 -1.879667 -0.440338 0.181514 5 1 0 -1.890459 -1.531156 0.230211 6 6 0 -0.560878 0.213492 0.489896 7 1 0 -0.673302 1.305542 0.466721 8 1 0 -0.243973 -0.049025 1.509765 9 6 0 0.560575 -0.213858 -0.489137 10 1 0 0.244010 0.048607 -1.509077 11 1 0 0.673365 -1.305823 -0.465912 12 6 0 1.879402 0.440388 -0.181187 13 1 0 1.888519 1.531383 -0.225629 14 6 0 3.000124 -0.202330 0.149678 15 1 0 3.922628 0.328197 0.370774 16 1 0 3.039237 -1.288539 0.210015 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2836586 1.3343483 1.3139272 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 211.4689254590 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\b3_anti2_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003989 0.000045 -0.000083 Ang= 0.46 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) = -234.611709633 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 -0.000125052 -0.000089135 0.000024937 2 1 0.000030547 0.000045656 -0.000009189 3 1 0.000028555 0.000033884 -0.000016982 4 6 0.000187949 -0.000056708 0.000073872 5 1 -0.000052106 -0.000007685 -0.000017689 6 6 -0.000136348 0.000390629 -0.000240460 7 1 0.000072818 -0.000042645 -0.000014779 8 1 0.000015075 -0.000061889 -0.000013567 9 6 0.000059272 -0.000253747 0.000089377 10 1 0.000000300 -0.000023558 0.000014561 11 1 -0.000046893 0.000031119 0.000005715 12 6 -0.000033089 0.000186864 0.000177169 13 1 0.000031446 0.000027529 -0.000068880 14 6 0.000046416 -0.000069227 0.000118302 15 1 -0.000042088 -0.000066653 -0.000097450 16 1 -0.000036802 -0.000044434 -0.000024937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390629 RMS 0.000103237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306003 RMS 0.000057505 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 2 3 4 5 DE= -5.82D-06 DEPred=-6.42D-06 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 1.3363D+00 1.0217D-01 Trust test= 9.07D-01 RLast= 3.41D-02 DXMaxT set to 7.95D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00223 0.00237 0.00243 0.01243 0.01604 Eigenvalues --- 0.02630 0.02683 0.03123 0.03510 0.03899 Eigenvalues --- 0.04023 0.05050 0.05307 0.08585 0.09281 Eigenvalues --- 0.12659 0.12874 0.15120 0.15725 0.16000 Eigenvalues --- 0.16000 0.16015 0.16038 0.19619 0.21441 Eigenvalues --- 0.21961 0.22032 0.26683 0.27808 0.28583 Eigenvalues --- 0.36348 0.37076 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37240 0.37664 Eigenvalues --- 0.53568 0.54970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.29775442D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82430 0.16543 0.01027 Iteration 1 RMS(Cart)= 0.00148244 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05391 -0.00002 0.00005 -0.00017 -0.00012 2.05379 R2 2.05712 -0.00003 0.00006 -0.00021 -0.00015 2.05697 R3 2.51988 0.00004 -0.00004 0.00019 0.00014 2.52002 R4 2.06350 -0.00005 0.00005 -0.00024 -0.00019 2.06331 R5 2.84201 0.00010 -0.00002 0.00045 0.00042 2.84244 R6 2.07504 -0.00007 0.00005 -0.00032 -0.00026 2.07478 R7 2.07825 -0.00004 -0.00001 -0.00016 -0.00017 2.07808 R8 2.92681 -0.00031 0.00036 -0.00145 -0.00109 2.92572 R9 2.07817 0.00000 -0.00005 -0.00002 -0.00007 2.07810 R10 2.07496 -0.00004 0.00005 -0.00025 -0.00020 2.07476 R11 2.84225 0.00005 -0.00004 0.00031 0.00026 2.84251 R12 2.06347 -0.00004 0.00004 -0.00020 -0.00016 2.06331 R13 2.52020 -0.00018 -0.00003 -0.00021 -0.00024 2.51996 R14 2.05395 -0.00004 0.00004 -0.00019 -0.00015 2.05380 R15 2.05713 -0.00004 0.00006 -0.00022 -0.00017 2.05696 A1 2.03236 0.00006 0.00005 0.00031 0.00036 2.03273 A2 2.12751 -0.00005 0.00006 -0.00038 -0.00032 2.12720 A3 2.12329 -0.00001 -0.00011 0.00007 -0.00004 2.12325 A4 2.07656 0.00002 0.00012 -0.00006 0.00006 2.07662 A5 2.18703 -0.00006 -0.00010 -0.00023 -0.00033 2.18670 A6 2.01952 0.00004 -0.00003 0.00029 0.00027 2.01979 A7 1.91586 -0.00003 -0.00010 -0.00019 -0.00029 1.91557 A8 1.91672 -0.00004 0.00015 -0.00053 -0.00038 1.91633 A9 1.96640 0.00000 0.00007 -0.00022 -0.00015 1.96625 A10 1.86134 0.00001 0.00016 0.00009 0.00025 1.86159 A11 1.91262 0.00002 -0.00008 0.00029 0.00021 1.91283 A12 1.88777 0.00003 -0.00020 0.00059 0.00039 1.88815 A13 1.88807 0.00000 -0.00017 0.00033 0.00016 1.88823 A14 1.91284 0.00003 -0.00007 0.00012 0.00005 1.91289 A15 1.96650 -0.00005 -0.00040 0.00024 -0.00016 1.96634 A16 1.86141 0.00000 0.00019 -0.00001 0.00018 1.86158 A17 1.91610 0.00004 0.00050 -0.00041 0.00009 1.91620 A18 1.91579 -0.00002 -0.00002 -0.00027 -0.00029 1.91549 A19 2.01928 0.00006 0.00000 0.00042 0.00042 2.01971 A20 2.18710 -0.00007 -0.00013 -0.00021 -0.00034 2.18676 A21 2.07670 0.00000 0.00014 -0.00019 -0.00005 2.07664 A22 2.12760 -0.00006 0.00006 -0.00047 -0.00040 2.12720 A23 2.12330 -0.00001 -0.00012 0.00006 -0.00006 2.12324 A24 2.03228 0.00007 0.00005 0.00040 0.00046 2.03273 D1 0.00646 0.00000 -0.00003 0.00039 0.00036 0.00681 D2 3.13479 -0.00002 -0.00079 0.00028 -0.00051 3.13428 D3 -3.14073 0.00002 0.00020 0.00065 0.00085 -3.13989 D4 -0.01240 0.00000 -0.00056 0.00054 -0.00002 -0.01242 D5 0.06652 0.00002 0.00123 -0.00105 0.00019 0.06671 D6 2.10759 0.00000 0.00146 -0.00136 0.00010 2.10769 D7 -2.07012 0.00001 0.00136 -0.00113 0.00023 -2.06989 D8 -3.08794 0.00000 0.00050 -0.00115 -0.00066 -3.08860 D9 -1.04687 -0.00002 0.00072 -0.00146 -0.00074 -1.04761 D10 1.05860 -0.00001 0.00062 -0.00124 -0.00062 1.05798 D11 1.01969 0.00000 -0.00027 0.00076 0.00049 1.02019 D12 -1.00341 -0.00002 -0.00037 0.00053 0.00016 -1.00325 D13 3.14118 0.00002 -0.00002 0.00063 0.00061 -3.14139 D14 -1.11877 0.00002 -0.00013 0.00094 0.00081 -1.11796 D15 3.14131 0.00001 -0.00023 0.00071 0.00048 -3.14139 D16 1.00272 0.00004 0.00012 0.00081 0.00093 1.00365 D17 -3.14150 -0.00002 -0.00017 0.00035 0.00018 -3.14133 D18 1.11858 -0.00004 -0.00027 0.00012 -0.00015 1.11842 D19 -1.02002 0.00000 0.00008 0.00022 0.00030 -1.01972 D20 -1.05370 -0.00004 -0.00287 -0.00159 -0.00446 -1.05816 D21 2.07206 0.00002 -0.00171 -0.00045 -0.00216 2.06990 D22 1.05180 -0.00004 -0.00301 -0.00129 -0.00431 1.04749 D23 -2.10562 0.00001 -0.00185 -0.00015 -0.00201 -2.10763 D24 3.09255 -0.00003 -0.00250 -0.00171 -0.00421 3.08834 D25 -0.06487 0.00002 -0.00134 -0.00057 -0.00191 -0.06678 D26 -3.13124 -0.00011 -0.00143 -0.00156 -0.00299 -3.13422 D27 0.01313 0.00000 0.00007 -0.00085 -0.00078 0.01235 D28 -0.00595 -0.00006 -0.00023 -0.00038 -0.00061 -0.00657 D29 3.13842 0.00005 0.00127 0.00033 0.00159 3.14001 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.006873 0.001800 NO RMS Displacement 0.001483 0.001200 NO Predicted change in Energy=-8.562937D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.653328 -2.203174 2.126125 2 1 0 -7.092163 -3.133759 2.109288 3 1 0 -8.736319 -2.290859 2.191494 4 6 0 -7.049192 -1.015419 2.075291 5 1 0 -5.960009 -0.978305 2.008559 6 6 0 -7.748479 0.316265 2.084712 7 1 0 -8.829149 0.167059 2.208543 8 1 0 -7.410955 0.908098 2.947900 9 6 0 -7.481648 1.139127 0.800697 10 1 0 -7.819402 0.547466 -0.062530 11 1 0 -6.400988 1.288190 0.676703 12 6 0 -8.180679 2.470990 0.810120 13 1 0 -9.269871 2.434010 0.876757 14 6 0 -7.576387 3.658624 0.759198 15 1 0 -8.137406 4.589298 0.776098 16 1 0 -6.493384 3.746136 0.693802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086820 0.000000 3 H 1.088500 1.849456 0.000000 4 C 1.333540 2.119049 2.118172 0.000000 5 H 2.093192 2.436780 3.076388 1.091856 0.000000 6 C 2.521576 3.511982 2.790041 1.504152 2.209148 7 H 2.647141 3.731269 2.459729 2.141088 3.095774 8 H 3.227085 4.140230 3.544301 2.142950 2.558539 9 C 3.599613 4.485718 3.908110 2.540409 2.873645 10 H 3.519064 4.335561 3.738643 2.757917 3.174071 11 H 3.982311 4.699325 4.534088 2.771792 2.665577 12 C 4.884442 5.855417 4.989202 3.877623 4.273788 13 H 5.067308 6.104228 4.933316 4.273928 4.886723 14 C 6.019559 6.942167 6.228424 4.884333 5.067020 15 H 6.942232 7.906677 7.049724 5.855336 6.103951 16 H 6.228267 7.049474 6.612046 4.988971 4.932891 6 7 8 9 10 6 C 0.000000 7 H 1.097928 0.000000 8 H 1.099674 1.762686 0.000000 9 C 1.548224 2.177776 2.160753 0.000000 10 H 2.160817 2.514373 3.059342 1.099683 0.000000 11 H 2.177810 3.082116 2.514525 1.097916 1.762679 12 C 2.540516 2.772039 2.757754 1.504191 2.142891 13 H 2.873784 2.665888 3.173895 2.209129 2.558353 14 C 3.599717 3.982593 3.518974 2.521619 3.227011 15 H 4.485816 4.699639 4.335399 3.512023 4.140149 16 H 3.908184 4.534317 3.738629 2.790087 3.544270 11 12 13 14 15 11 H 0.000000 12 C 2.141055 0.000000 13 H 3.095709 1.091855 0.000000 14 C 2.647135 1.333506 2.093177 0.000000 15 H 3.731265 2.119023 2.436776 1.086822 0.000000 16 H 2.459741 2.118134 3.076366 1.088499 1.849460 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 -2.999164 0.202973 -0.150367 2 1 0 -3.922399 -0.326768 -0.369886 3 1 0 -3.037095 1.289164 -0.210233 4 6 0 -1.879301 -0.440977 0.180637 5 1 0 -1.889987 -1.531840 0.225934 6 6 0 -0.560315 0.212434 0.490157 7 1 0 -0.673247 1.304347 0.469665 8 1 0 -0.243369 -0.052688 1.509244 9 6 0 0.560243 -0.212212 -0.490160 10 1 0 0.243486 0.053131 -1.509257 11 1 0 0.673080 -1.304126 -0.469863 12 6 0 1.879385 0.440940 -0.180565 13 1 0 1.890225 1.531798 -0.225918 14 6 0 2.999145 -0.203171 0.150336 15 1 0 3.922441 0.326429 0.369953 16 1 0 3.036916 -1.289370 0.210130 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2771940 1.3348145 1.3143999 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 211.4877413692 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\b3_anti2_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001063 -0.000012 0.000033 Ang= -0.12 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) = -234.611710345 A.U. after 8 cycles NFock= 8 Conv=0.28D-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 -0.000001704 0.000034808 -0.000003445 2 1 0.000021600 -0.000011548 -0.000000210 3 1 -0.000014243 0.000011895 0.000006677 4 6 -0.000023754 -0.000080068 0.000031373 5 1 0.000009068 0.000010352 0.000010651 6 6 -0.000000390 0.000077401 -0.000089909 7 1 -0.000010937 -0.000033392 0.000013165 8 1 0.000006002 -0.000000891 0.000018158 9 6 -0.000012445 -0.000043922 0.000064852 10 1 0.000000381 -0.000006808 -0.000008661 11 1 0.000021033 0.000028142 -0.000008334 12 6 0.000000756 0.000023614 -0.000032054 13 1 -0.000011049 -0.000004813 -0.000002268 14 6 0.000020002 -0.000005164 0.000011121 15 1 -0.000020526 0.000010252 -0.000006044 16 1 0.000016206 -0.000009861 -0.000005070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089909 RMS 0.000027868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037005 RMS 0.000013992 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 2 3 4 5 6 DE= -7.12D-07 DEPred=-8.56D-07 R= 8.31D-01 Trust test= 8.31D-01 RLast= 9.47D-03 DXMaxT set to 7.95D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00224 0.00237 0.00245 0.01246 0.01651 Eigenvalues --- 0.02672 0.02683 0.03203 0.03477 0.03899 Eigenvalues --- 0.04025 0.05071 0.05299 0.07914 0.09203 Eigenvalues --- 0.12701 0.12839 0.14945 0.15760 0.15993 Eigenvalues --- 0.16000 0.16001 0.16050 0.19735 0.21200 Eigenvalues --- 0.21993 0.22026 0.25896 0.28016 0.28527 Eigenvalues --- 0.36926 0.37133 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37264 0.38150 Eigenvalues --- 0.53457 0.55711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.13762241D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04068 -0.04025 -0.00611 0.00567 Iteration 1 RMS(Cart)= 0.00022624 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05379 0.00002 0.00000 0.00005 0.00005 2.05384 R2 2.05697 0.00001 -0.00001 0.00003 0.00002 2.05699 R3 2.52002 -0.00003 0.00001 -0.00006 -0.00005 2.51997 R4 2.06331 0.00001 -0.00001 0.00002 0.00001 2.06332 R5 2.84244 0.00003 0.00003 0.00012 0.00015 2.84258 R6 2.07478 0.00002 -0.00001 0.00003 0.00002 2.07480 R7 2.07808 0.00002 -0.00001 0.00004 0.00003 2.07811 R8 2.92572 -0.00003 -0.00004 -0.00012 -0.00017 2.92555 R9 2.07810 0.00001 -0.00001 0.00003 0.00002 2.07812 R10 2.07476 0.00002 -0.00001 0.00006 0.00005 2.07481 R11 2.84251 0.00002 0.00001 0.00007 0.00008 2.84259 R12 2.06331 0.00001 -0.00001 0.00003 0.00002 2.06333 R13 2.51996 0.00000 -0.00002 0.00002 0.00000 2.51996 R14 2.05380 0.00002 -0.00001 0.00005 0.00004 2.05384 R15 2.05696 0.00001 -0.00001 0.00003 0.00002 2.05699 A1 2.03273 0.00002 0.00003 0.00011 0.00014 2.03286 A2 2.12720 -0.00001 -0.00002 -0.00006 -0.00008 2.12711 A3 2.12325 -0.00001 -0.00001 -0.00004 -0.00005 2.12320 A4 2.07662 0.00001 0.00001 0.00006 0.00007 2.07669 A5 2.18670 -0.00001 -0.00003 -0.00002 -0.00005 2.18665 A6 2.01979 -0.00001 0.00002 -0.00004 -0.00002 2.01976 A7 1.91557 -0.00004 -0.00003 -0.00031 -0.00034 1.91524 A8 1.91633 -0.00002 0.00000 -0.00015 -0.00015 1.91618 A9 1.96625 0.00003 -0.00001 0.00016 0.00015 1.96640 A10 1.86159 0.00000 0.00003 -0.00002 0.00002 1.86161 A11 1.91283 0.00002 0.00000 0.00022 0.00022 1.91305 A12 1.88815 0.00000 0.00001 0.00009 0.00010 1.88825 A13 1.88823 -0.00001 0.00000 0.00002 0.00002 1.88825 A14 1.91289 0.00001 -0.00001 0.00016 0.00016 1.91305 A15 1.96634 0.00002 -0.00004 0.00013 0.00010 1.96643 A16 1.86158 0.00000 0.00004 -0.00002 0.00002 1.86160 A17 1.91620 0.00000 0.00003 -0.00007 -0.00004 1.91616 A18 1.91549 -0.00003 -0.00002 -0.00024 -0.00025 1.91524 A19 2.01971 0.00000 0.00003 0.00001 0.00004 2.01975 A20 2.18676 -0.00002 -0.00004 -0.00006 -0.00010 2.18666 A21 2.07664 0.00001 0.00000 0.00005 0.00005 2.07670 A22 2.12720 -0.00001 -0.00002 -0.00007 -0.00009 2.12711 A23 2.12324 -0.00001 -0.00002 -0.00003 -0.00004 2.12320 A24 2.03273 0.00002 0.00004 0.00009 0.00013 2.03286 D1 0.00681 0.00000 0.00002 -0.00009 -0.00008 0.00674 D2 3.13428 -0.00001 -0.00001 -0.00021 -0.00023 3.13406 D3 -3.13989 0.00000 0.00001 -0.00012 -0.00011 -3.14000 D4 -0.01242 -0.00001 -0.00002 -0.00024 -0.00026 -0.01268 D5 0.06671 0.00002 0.00010 0.00034 0.00044 0.06715 D6 2.10769 -0.00001 0.00013 0.00005 0.00018 2.10787 D7 -2.06989 0.00000 0.00013 0.00017 0.00030 -2.06960 D8 -3.08860 0.00001 0.00007 0.00022 0.00029 -3.08831 D9 -1.04761 -0.00001 0.00010 -0.00007 0.00003 -1.04758 D10 1.05798 0.00000 0.00010 0.00005 0.00015 1.05813 D11 1.02019 0.00000 0.00001 -0.00028 -0.00028 1.01991 D12 -1.00325 -0.00001 -0.00003 -0.00036 -0.00039 -1.00364 D13 -3.14139 0.00000 0.00002 -0.00026 -0.00025 3.14155 D14 -1.11796 0.00001 0.00005 -0.00015 -0.00011 -1.11807 D15 -3.14139 0.00000 0.00001 -0.00023 -0.00022 3.14157 D16 1.00365 0.00001 0.00006 -0.00014 -0.00008 1.00357 D17 -3.14133 0.00000 0.00000 -0.00030 -0.00030 3.14156 D18 1.11842 -0.00001 -0.00004 -0.00038 -0.00042 1.11800 D19 -1.01972 0.00000 0.00001 -0.00029 -0.00028 -1.01999 D20 -1.05816 0.00001 -0.00029 0.00025 -0.00004 -1.05820 D21 2.06990 0.00000 -0.00036 0.00005 -0.00031 2.06959 D22 1.04749 0.00001 -0.00029 0.00031 0.00002 1.04751 D23 -2.10763 0.00000 -0.00037 0.00012 -0.00025 -2.10788 D24 3.08834 -0.00001 -0.00024 0.00012 -0.00013 3.08822 D25 -0.06678 -0.00001 -0.00031 -0.00008 -0.00040 -0.06717 D26 -3.13422 0.00000 -0.00002 0.00009 0.00007 -3.13415 D27 0.01235 0.00001 0.00000 0.00037 0.00036 0.01272 D28 -0.00657 0.00000 -0.00009 -0.00011 -0.00021 -0.00677 D29 3.14001 0.00000 -0.00008 0.00016 0.00008 3.14010 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000724 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-4.434660D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0979 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5482 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0979 -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) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4668 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8794 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.6533 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9815 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2887 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7252 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7543 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7979 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6579 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6613 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.5972 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1832 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.1876 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.6005 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6629 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6609 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.79 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7497 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7206 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.292 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.983 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8796 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.6527 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4671 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.3904 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.5812 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9022 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.7114 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 3.822 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 120.762 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -118.5962 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -176.9637 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -60.0238 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 60.618 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.4523 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -57.4819 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0115 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.0543 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0115 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.5049 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0152 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.081 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.4256 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -60.6282 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 118.5966 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 60.017 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -120.7582 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 176.949 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -3.8261 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.5778 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.7077 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.3762 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.9093 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.653328 -2.203174 2.126125 2 1 0 -7.092163 -3.133759 2.109288 3 1 0 -8.736319 -2.290859 2.191494 4 6 0 -7.049192 -1.015419 2.075291 5 1 0 -5.960009 -0.978305 2.008559 6 6 0 -7.748479 0.316265 2.084712 7 1 0 -8.829149 0.167059 2.208543 8 1 0 -7.410955 0.908098 2.947900 9 6 0 -7.481648 1.139127 0.800697 10 1 0 -7.819402 0.547466 -0.062530 11 1 0 -6.400988 1.288190 0.676703 12 6 0 -8.180679 2.470990 0.810120 13 1 0 -9.269871 2.434010 0.876757 14 6 0 -7.576387 3.658624 0.759198 15 1 0 -8.137406 4.589298 0.776098 16 1 0 -6.493384 3.746136 0.693802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086820 0.000000 3 H 1.088500 1.849456 0.000000 4 C 1.333540 2.119049 2.118172 0.000000 5 H 2.093192 2.436780 3.076388 1.091856 0.000000 6 C 2.521576 3.511982 2.790041 1.504152 2.209148 7 H 2.647141 3.731269 2.459729 2.141088 3.095774 8 H 3.227085 4.140230 3.544301 2.142950 2.558539 9 C 3.599613 4.485718 3.908110 2.540409 2.873645 10 H 3.519064 4.335561 3.738643 2.757917 3.174071 11 H 3.982311 4.699325 4.534088 2.771792 2.665577 12 C 4.884442 5.855417 4.989202 3.877623 4.273788 13 H 5.067308 6.104228 4.933316 4.273928 4.886723 14 C 6.019559 6.942167 6.228424 4.884333 5.067020 15 H 6.942232 7.906677 7.049724 5.855336 6.103951 16 H 6.228267 7.049474 6.612046 4.988971 4.932891 6 7 8 9 10 6 C 0.000000 7 H 1.097928 0.000000 8 H 1.099674 1.762686 0.000000 9 C 1.548224 2.177776 2.160753 0.000000 10 H 2.160817 2.514373 3.059342 1.099683 0.000000 11 H 2.177810 3.082116 2.514525 1.097916 1.762679 12 C 2.540516 2.772039 2.757754 1.504191 2.142891 13 H 2.873784 2.665888 3.173895 2.209129 2.558353 14 C 3.599717 3.982593 3.518974 2.521619 3.227011 15 H 4.485816 4.699639 4.335399 3.512023 4.140149 16 H 3.908184 4.534317 3.738629 2.790087 3.544270 11 12 13 14 15 11 H 0.000000 12 C 2.141055 0.000000 13 H 3.095709 1.091855 0.000000 14 C 2.647135 1.333506 2.093177 0.000000 15 H 3.731265 2.119023 2.436776 1.086822 0.000000 16 H 2.459741 2.118134 3.076366 1.088499 1.849460 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 -2.999164 0.202973 -0.150367 2 1 0 -3.922399 -0.326768 -0.369886 3 1 0 -3.037095 1.289164 -0.210233 4 6 0 -1.879301 -0.440977 0.180637 5 1 0 -1.889987 -1.531840 0.225934 6 6 0 -0.560315 0.212434 0.490157 7 1 0 -0.673247 1.304347 0.469665 8 1 0 -0.243369 -0.052688 1.509244 9 6 0 0.560243 -0.212212 -0.490160 10 1 0 0.243486 0.053131 -1.509257 11 1 0 0.673080 -1.304126 -0.469863 12 6 0 1.879385 0.440940 -0.180565 13 1 0 1.890225 1.531798 -0.225918 14 6 0 2.999145 -0.203171 0.150336 15 1 0 3.922441 0.326429 0.369953 16 1 0 3.036916 -1.289370 0.210130 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2771940 1.3348145 1.3143999 ********************************************************************** 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 -- -10.17616 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55583 -0.54729 -0.47486 -0.45811 -0.43916 Alpha occ. eigenvalues -- -0.40103 -0.39953 -0.38016 -0.35061 -0.33829 Alpha occ. eigenvalues -- -0.32902 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01994 0.02739 0.10998 0.11370 0.12811 Alpha virt. eigenvalues -- 0.14704 0.15083 0.15798 0.18784 0.18828 Alpha virt. eigenvalues -- 0.19140 0.20591 0.24359 0.29685 0.31248 Alpha virt. eigenvalues -- 0.37521 0.37743 0.48794 0.51648 0.53034 Alpha virt. eigenvalues -- 0.53184 0.54843 0.58047 0.60558 0.60758 Alpha virt. eigenvalues -- 0.65081 0.66976 0.67849 0.68781 0.70378 Alpha virt. eigenvalues -- 0.74653 0.76292 0.79366 0.83501 0.84899 Alpha virt. eigenvalues -- 0.86695 0.87553 0.90046 0.90134 0.93158 Alpha virt. eigenvalues -- 0.93344 0.95926 0.96574 0.99386 1.10444 Alpha virt. eigenvalues -- 1.17500 1.18907 1.30457 1.30958 1.33677 Alpha virt. eigenvalues -- 1.37826 1.47345 1.48769 1.60931 1.62174 Alpha virt. eigenvalues -- 1.67719 1.71126 1.75446 1.85535 1.90211 Alpha virt. eigenvalues -- 1.91172 1.94124 1.98934 1.99918 2.01712 Alpha virt. eigenvalues -- 2.08912 2.13621 2.20154 2.23354 2.25376 Alpha virt. eigenvalues -- 2.34897 2.35744 2.41828 2.46351 2.51942 Alpha virt. eigenvalues -- 2.59874 2.61719 2.78462 2.78812 2.85133 Alpha virt. eigenvalues -- 2.93632 4.10565 4.12833 4.18610 4.32153 Alpha virt. eigenvalues -- 4.39384 4.51480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007073 0.365378 0.368720 0.684980 -0.047489 -0.032342 2 H 0.365378 0.568438 -0.043788 -0.024693 -0.008198 0.004903 3 H 0.368720 -0.043788 0.574904 -0.035264 0.006120 -0.012409 4 C 0.684980 -0.024693 -0.035264 4.770336 0.367106 0.388371 5 H -0.047489 -0.008198 0.006120 0.367106 0.610135 -0.056901 6 C -0.032342 0.004903 -0.012409 0.388371 -0.056901 5.054574 7 H -0.006771 0.000054 0.007087 -0.037924 0.005399 0.367805 8 H 0.000815 -0.000207 0.000154 -0.032374 -0.001952 0.363115 9 C -0.001594 -0.000103 0.000191 -0.041054 -0.002111 0.351901 10 H 0.001650 -0.000051 0.000066 0.000504 -0.000168 -0.043995 11 H 0.000083 0.000005 0.000020 -0.002065 0.004046 -0.038460 12 C -0.000045 0.000002 -0.000008 0.003961 0.000030 -0.041047 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002109 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001595 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 16 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 7 8 9 10 11 12 1 C -0.006771 0.000815 -0.001594 0.001650 0.000083 -0.000045 2 H 0.000054 -0.000207 -0.000103 -0.000051 0.000005 0.000002 3 H 0.007087 0.000154 0.000191 0.000066 0.000020 -0.000008 4 C -0.037924 -0.032374 -0.041054 0.000504 -0.002065 0.003961 5 H 0.005399 -0.001952 -0.002111 -0.000168 0.004046 0.000030 6 C 0.367805 0.363115 0.351901 -0.043995 -0.038460 -0.041047 7 H 0.597672 -0.035495 -0.038453 -0.004593 0.005351 -0.002062 8 H -0.035495 0.596226 -0.044006 0.006300 -0.004589 0.000505 9 C -0.038453 -0.044006 5.054610 0.363112 0.367810 0.388357 10 H -0.004593 0.006300 0.363112 0.596233 -0.035494 -0.032379 11 H 0.005351 -0.004589 0.367810 -0.035494 0.597675 -0.037931 12 C -0.002062 0.000505 0.388357 -0.032379 -0.037931 4.770340 13 H 0.004043 -0.000168 -0.056904 -0.001953 0.005400 0.367104 14 C 0.000083 0.001651 -0.032339 0.000815 -0.006771 0.685002 15 H 0.000005 -0.000051 0.004903 -0.000207 0.000054 -0.024692 16 H 0.000020 0.000066 -0.012410 0.000154 0.007088 -0.035265 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 0.000002 -0.000008 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002109 -0.001595 -0.000103 0.000191 7 H 0.004043 0.000083 0.000005 0.000020 8 H -0.000168 0.001651 -0.000051 0.000066 9 C -0.056904 -0.032339 0.004903 -0.012410 10 H -0.001953 0.000815 -0.000207 0.000154 11 H 0.005400 -0.006771 0.000054 0.007088 12 C 0.367104 0.685002 -0.024692 -0.035265 13 H 0.610151 -0.047491 -0.008200 0.006120 14 C -0.047491 5.007050 0.365379 0.368718 15 H -0.008200 0.365379 0.568439 -0.043789 16 H 0.006120 0.368718 -0.043789 0.574910 Mulliken charges: 1 1 C -0.340457 2 H 0.138260 3 H 0.134208 4 C -0.041864 5 H 0.123978 6 C -0.301900 7 H 0.137780 8 H 0.150011 9 C -0.301909 10 H 0.150006 11 H 0.137778 12 C -0.041870 13 H 0.123971 14 C -0.340455 15 H 0.138260 16 H 0.134205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067989 4 C 0.082114 6 C -0.014110 9 C -0.014125 12 C 0.082101 14 C -0.067991 Electronic spatial extent (au): = 926.2432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3812 YY= -35.8021 ZZ= -40.5340 XY= 0.1568 XZ= 1.1428 YZ= -0.4395 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1421 YY= 2.4370 ZZ= -2.2949 XY= 0.1568 XZ= 1.1428 YZ= -0.4395 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0004 ZZZ= 0.0000 XYY= -0.0004 XXY= 0.0000 XXZ= 0.0002 XZZ= 0.0006 YZZ= 0.0005 YYZ= -0.0004 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.4430 YYYY= -100.4507 ZZZZ= -83.7492 XXXY= 8.2819 XXXZ= 27.3001 YYYX= -1.1979 YYYZ= -0.9558 ZZZX= -0.3395 ZZZY= -0.9004 XXYY= -187.1058 XXZZ= -215.9014 YYZZ= -33.4076 XXYZ= -0.2106 YYXZ= 0.4439 ZZXY= 0.0971 N-N= 2.114877413692D+02 E-N=-9.649422392382D+02 KE= 2.322233155551D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d)|C6H10|ETZ13|19-Jan -2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity||Title Card Requi red||0,1|C,-7.6533276503,-2.20317428,2.1261250376|H,-7.0921627258,-3.1 337588693,2.1092884289|H,-8.7363192648,-2.2908593174,2.191494321|C,-7. 0491917448,-1.0154186397,2.0752908163|H,-5.9600094073,-0.9783051099,2. 0085589318|C,-7.7484786802,0.316265215,2.0847120287|H,-8.8291492857,0. 1670586344,2.2085433553|H,-7.4109549009,0.9080981836,2.9479000344|C,-7 .481647612,1.1391272623,0.8006967279|H,-7.8194024676,0.5474656305,-0.0 625296774|H,-6.400988076,1.2881900176,0.676703064|C,-8.1806792875,2.47 09896255,0.810120112|H,-9.2698713699,2.4340100796,0.8767569734|C,-7.57 63865385,3.6586239096,0.7591981277|H,-8.1374061343,4.589297991,0.77609 79843|H,-6.4933841944,3.7461356773,0.693802254||Version=EM64W-G09RevD. 01|State=1-A|HF=-234.6117103|RMSD=2.775e-009|RMSF=2.787e-005|Dipole=-0 .0000214,-0.0000111,-0.0000009|Quadrupole=1.8397108,0.2218697,-2.06158 05,0.0605315,-0.0672094,0.3077151|PG=C01 [X(C6H10)]||@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 17:00:24 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\b3_anti2_try3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-7.6533276503,-2.20317428,2.1261250376 H,0,-7.0921627258,-3.1337588693,2.1092884289 H,0,-8.7363192648,-2.2908593174,2.191494321 C,0,-7.0491917448,-1.0154186397,2.0752908163 H,0,-5.9600094073,-0.9783051099,2.0085589318 C,0,-7.7484786802,0.316265215,2.0847120287 H,0,-8.8291492857,0.1670586344,2.2085433553 H,0,-7.4109549009,0.9080981836,2.9479000344 C,0,-7.481647612,1.1391272623,0.8006967279 H,0,-7.8194024676,0.5474656305,-0.0625296774 H,0,-6.400988076,1.2881900176,0.676703064 C,0,-8.1806792875,2.4709896255,0.810120112 H,0,-9.2698713699,2.4340100796,0.8767569734 C,0,-7.5763865385,3.6586239096,0.7591981277 H,0,-8.1374061343,4.589297991,0.7760979843 H,0,-6.4933841944,3.7461356773,0.693802254 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0885 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3335 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0919 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5042 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0979 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0997 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5482 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0997 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0979 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5042 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0919 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3335 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0868 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.4668 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8794 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.6533 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.9815 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.2887 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.7252 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 109.7543 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 109.7979 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 112.6579 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 106.6613 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 109.5972 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 108.1832 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 108.1876 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 109.6005 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 112.6629 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.6609 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.79 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.7497 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 115.7206 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 125.292 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 118.983 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.8796 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 121.6527 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.4671 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.3904 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 179.5812 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -179.9022 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -0.7114 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 3.822 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 120.762 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) -118.5962 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) -176.9637 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) -60.0238 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) 60.618 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) 58.4523 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) -57.4819 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) -179.9885 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) -64.0543 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) -179.9885 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) 57.5049 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) -179.9848 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 64.081 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) -58.4256 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) -60.6282 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) 118.5966 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) 60.017 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) -120.7582 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) 176.949 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) -3.8261 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) -179.5778 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) 0.7077 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) -0.3762 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 179.9093 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.653328 -2.203174 2.126125 2 1 0 -7.092163 -3.133759 2.109288 3 1 0 -8.736319 -2.290859 2.191494 4 6 0 -7.049192 -1.015419 2.075291 5 1 0 -5.960009 -0.978305 2.008559 6 6 0 -7.748479 0.316265 2.084712 7 1 0 -8.829149 0.167059 2.208543 8 1 0 -7.410955 0.908098 2.947900 9 6 0 -7.481648 1.139127 0.800697 10 1 0 -7.819402 0.547466 -0.062530 11 1 0 -6.400988 1.288190 0.676703 12 6 0 -8.180679 2.470990 0.810120 13 1 0 -9.269871 2.434010 0.876757 14 6 0 -7.576387 3.658624 0.759198 15 1 0 -8.137406 4.589298 0.776098 16 1 0 -6.493384 3.746136 0.693802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086820 0.000000 3 H 1.088500 1.849456 0.000000 4 C 1.333540 2.119049 2.118172 0.000000 5 H 2.093192 2.436780 3.076388 1.091856 0.000000 6 C 2.521576 3.511982 2.790041 1.504152 2.209148 7 H 2.647141 3.731269 2.459729 2.141088 3.095774 8 H 3.227085 4.140230 3.544301 2.142950 2.558539 9 C 3.599613 4.485718 3.908110 2.540409 2.873645 10 H 3.519064 4.335561 3.738643 2.757917 3.174071 11 H 3.982311 4.699325 4.534088 2.771792 2.665577 12 C 4.884442 5.855417 4.989202 3.877623 4.273788 13 H 5.067308 6.104228 4.933316 4.273928 4.886723 14 C 6.019559 6.942167 6.228424 4.884333 5.067020 15 H 6.942232 7.906677 7.049724 5.855336 6.103951 16 H 6.228267 7.049474 6.612046 4.988971 4.932891 6 7 8 9 10 6 C 0.000000 7 H 1.097928 0.000000 8 H 1.099674 1.762686 0.000000 9 C 1.548224 2.177776 2.160753 0.000000 10 H 2.160817 2.514373 3.059342 1.099683 0.000000 11 H 2.177810 3.082116 2.514525 1.097916 1.762679 12 C 2.540516 2.772039 2.757754 1.504191 2.142891 13 H 2.873784 2.665888 3.173895 2.209129 2.558353 14 C 3.599717 3.982593 3.518974 2.521619 3.227011 15 H 4.485816 4.699639 4.335399 3.512023 4.140149 16 H 3.908184 4.534317 3.738629 2.790087 3.544270 11 12 13 14 15 11 H 0.000000 12 C 2.141055 0.000000 13 H 3.095709 1.091855 0.000000 14 C 2.647135 1.333506 2.093177 0.000000 15 H 3.731265 2.119023 2.436776 1.086822 0.000000 16 H 2.459741 2.118134 3.076366 1.088499 1.849460 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 -2.999164 0.202973 -0.150367 2 1 0 -3.922399 -0.326768 -0.369886 3 1 0 -3.037095 1.289164 -0.210233 4 6 0 -1.879301 -0.440977 0.180637 5 1 0 -1.889987 -1.531840 0.225934 6 6 0 -0.560315 0.212434 0.490157 7 1 0 -0.673247 1.304347 0.469665 8 1 0 -0.243369 -0.052688 1.509244 9 6 0 0.560243 -0.212212 -0.490160 10 1 0 0.243486 0.053131 -1.509257 11 1 0 0.673080 -1.304126 -0.469863 12 6 0 1.879385 0.440940 -0.180565 13 1 0 1.890225 1.531798 -0.225918 14 6 0 2.999145 -0.203171 0.150336 15 1 0 3.922441 0.326429 0.369953 16 1 0 3.036916 -1.289370 0.210130 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2771940 1.3348145 1.3143999 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 211.4877413692 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\b3_anti2_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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) = -234.611710345 A.U. after 1 cycles NFock= 1 Conv=0.84D-09 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573725. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.65D+01 5.72D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.56D+00 4.92D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.52D-02 4.08D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.87D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.31D-08 4.23D-05. 14 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.89D-11 6.61D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 257 with 51 vectors. Isotropic polarizability for W= 0.000000 63.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -10.17616 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55583 -0.54729 -0.47486 -0.45811 -0.43916 Alpha occ. eigenvalues -- -0.40103 -0.39953 -0.38016 -0.35061 -0.33829 Alpha occ. eigenvalues -- -0.32902 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01994 0.02739 0.10998 0.11370 0.12811 Alpha virt. eigenvalues -- 0.14704 0.15083 0.15798 0.18784 0.18828 Alpha virt. eigenvalues -- 0.19140 0.20591 0.24359 0.29685 0.31248 Alpha virt. eigenvalues -- 0.37521 0.37743 0.48794 0.51648 0.53034 Alpha virt. eigenvalues -- 0.53184 0.54843 0.58047 0.60558 0.60758 Alpha virt. eigenvalues -- 0.65081 0.66976 0.67849 0.68781 0.70378 Alpha virt. eigenvalues -- 0.74653 0.76292 0.79366 0.83501 0.84899 Alpha virt. eigenvalues -- 0.86695 0.87553 0.90046 0.90134 0.93158 Alpha virt. eigenvalues -- 0.93344 0.95926 0.96574 0.99386 1.10444 Alpha virt. eigenvalues -- 1.17500 1.18907 1.30457 1.30958 1.33677 Alpha virt. eigenvalues -- 1.37826 1.47345 1.48769 1.60931 1.62174 Alpha virt. eigenvalues -- 1.67719 1.71126 1.75446 1.85535 1.90211 Alpha virt. eigenvalues -- 1.91172 1.94124 1.98934 1.99918 2.01712 Alpha virt. eigenvalues -- 2.08912 2.13621 2.20154 2.23354 2.25376 Alpha virt. eigenvalues -- 2.34897 2.35744 2.41828 2.46351 2.51942 Alpha virt. eigenvalues -- 2.59874 2.61719 2.78462 2.78812 2.85133 Alpha virt. eigenvalues -- 2.93632 4.10565 4.12833 4.18610 4.32153 Alpha virt. eigenvalues -- 4.39384 4.51480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007073 0.365378 0.368720 0.684980 -0.047489 -0.032342 2 H 0.365378 0.568438 -0.043788 -0.024693 -0.008198 0.004903 3 H 0.368720 -0.043788 0.574904 -0.035264 0.006120 -0.012409 4 C 0.684980 -0.024693 -0.035264 4.770335 0.367106 0.388371 5 H -0.047489 -0.008198 0.006120 0.367106 0.610135 -0.056901 6 C -0.032342 0.004903 -0.012409 0.388371 -0.056901 5.054574 7 H -0.006771 0.000054 0.007087 -0.037924 0.005399 0.367805 8 H 0.000815 -0.000207 0.000154 -0.032374 -0.001952 0.363115 9 C -0.001594 -0.000103 0.000191 -0.041054 -0.002111 0.351901 10 H 0.001650 -0.000051 0.000066 0.000504 -0.000168 -0.043995 11 H 0.000083 0.000005 0.000020 -0.002065 0.004046 -0.038460 12 C -0.000045 0.000002 -0.000008 0.003961 0.000030 -0.041047 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002109 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001595 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 16 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 7 8 9 10 11 12 1 C -0.006771 0.000815 -0.001594 0.001650 0.000083 -0.000045 2 H 0.000054 -0.000207 -0.000103 -0.000051 0.000005 0.000002 3 H 0.007087 0.000154 0.000191 0.000066 0.000020 -0.000008 4 C -0.037924 -0.032374 -0.041054 0.000504 -0.002065 0.003961 5 H 0.005399 -0.001952 -0.002111 -0.000168 0.004046 0.000030 6 C 0.367805 0.363115 0.351901 -0.043995 -0.038460 -0.041047 7 H 0.597672 -0.035495 -0.038453 -0.004593 0.005351 -0.002062 8 H -0.035495 0.596227 -0.044006 0.006300 -0.004589 0.000505 9 C -0.038453 -0.044006 5.054610 0.363112 0.367810 0.388357 10 H -0.004593 0.006300 0.363112 0.596233 -0.035494 -0.032379 11 H 0.005351 -0.004589 0.367810 -0.035494 0.597675 -0.037931 12 C -0.002062 0.000505 0.388357 -0.032379 -0.037931 4.770340 13 H 0.004043 -0.000168 -0.056904 -0.001953 0.005400 0.367104 14 C 0.000083 0.001651 -0.032339 0.000815 -0.006771 0.685002 15 H 0.000005 -0.000051 0.004903 -0.000207 0.000054 -0.024693 16 H 0.000020 0.000066 -0.012410 0.000154 0.007088 -0.035265 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 0.000002 -0.000008 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002109 -0.001595 -0.000103 0.000191 7 H 0.004043 0.000083 0.000005 0.000020 8 H -0.000168 0.001651 -0.000051 0.000066 9 C -0.056904 -0.032339 0.004903 -0.012410 10 H -0.001953 0.000815 -0.000207 0.000154 11 H 0.005400 -0.006771 0.000054 0.007088 12 C 0.367104 0.685002 -0.024693 -0.035265 13 H 0.610151 -0.047491 -0.008200 0.006120 14 C -0.047491 5.007050 0.365379 0.368718 15 H -0.008200 0.365379 0.568439 -0.043789 16 H 0.006120 0.368718 -0.043789 0.574910 Mulliken charges: 1 1 C -0.340457 2 H 0.138260 3 H 0.134208 4 C -0.041864 5 H 0.123978 6 C -0.301900 7 H 0.137780 8 H 0.150011 9 C -0.301909 10 H 0.150006 11 H 0.137778 12 C -0.041870 13 H 0.123971 14 C -0.340455 15 H 0.138260 16 H 0.134205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067989 4 C 0.082114 6 C -0.014110 9 C -0.014125 12 C 0.082101 14 C -0.067991 APT charges: 1 1 C -0.106849 2 H 0.013845 3 H 0.017928 4 C 0.069942 5 H -0.013596 6 C 0.103658 7 H -0.041163 8 H -0.043749 9 C 0.103668 10 H -0.043769 11 H -0.041164 12 C 0.069943 13 H -0.013613 14 C -0.106850 15 H 0.013843 16 H 0.017926 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075076 4 C 0.056346 6 C 0.018746 9 C 0.018735 12 C 0.056331 14 C -0.075081 Electronic spatial extent (au): = 926.2432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3812 YY= -35.8021 ZZ= -40.5340 XY= 0.1568 XZ= 1.1428 YZ= -0.4395 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1421 YY= 2.4370 ZZ= -2.2949 XY= 0.1568 XZ= 1.1428 YZ= -0.4395 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0004 ZZZ= 0.0000 XYY= -0.0004 XXY= 0.0000 XXZ= 0.0002 XZZ= 0.0006 YZZ= 0.0005 YYZ= -0.0004 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.4430 YYYY= -100.4507 ZZZZ= -83.7492 XXXY= 8.2819 XXXZ= 27.3001 YYYX= -1.1979 YYYZ= -0.9558 ZZZX= -0.3395 ZZZY= -0.9004 XXYY= -187.1058 XXZZ= -215.9014 YYZZ= -33.4076 XXYZ= -0.2106 YYXZ= 0.4439 ZZXY= 0.0971 N-N= 2.114877413692D+02 E-N=-9.649422399824D+02 KE= 2.322233158250D+02 Exact polarizability: 93.195 -7.737 58.611 10.107 -2.606 38.075 Approx polarizability: 117.318 -18.325 87.020 17.278 -6.654 54.749 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.6190 -0.4957 -0.0001 0.0004 0.0004 11.6412 Low frequencies --- 74.3230 80.9129 121.3759 Diagonal vibrational polarizability: 1.5827919 0.9502766 3.7891436 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 74.3228 80.9128 121.3690 Red. masses -- 2.7338 2.6613 2.4730 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0195 0.1174 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.22 0.04 0.18 -0.02 0.13 0.01 -0.10 2 1 -0.07 0.03 0.26 -0.02 0.32 -0.11 0.11 0.06 -0.13 3 1 -0.11 0.03 0.44 0.19 0.19 0.11 0.23 0.01 -0.27 4 6 0.02 0.00 -0.10 -0.05 0.00 -0.05 0.03 -0.03 0.13 5 1 0.07 -0.01 -0.31 -0.19 -0.01 -0.17 -0.06 -0.02 0.29 6 6 0.04 -0.02 -0.13 0.01 -0.18 0.06 0.06 -0.08 0.11 7 1 0.04 -0.02 -0.11 0.11 -0.17 0.16 0.06 -0.08 0.29 8 1 0.05 -0.03 -0.14 -0.05 -0.30 0.05 0.19 -0.25 0.02 9 6 0.04 -0.02 -0.13 0.01 -0.18 0.06 -0.06 0.08 -0.11 10 1 0.05 -0.03 -0.14 -0.05 -0.30 0.05 -0.19 0.25 -0.02 11 1 0.04 -0.02 -0.11 0.11 -0.17 0.16 -0.06 0.08 -0.29 12 6 0.02 0.00 -0.10 -0.05 0.00 -0.05 -0.03 0.03 -0.13 13 1 0.07 -0.01 -0.31 -0.19 -0.01 -0.17 0.06 0.02 -0.29 14 6 -0.06 0.02 0.22 0.04 0.18 -0.02 -0.13 -0.01 0.10 15 1 -0.07 0.03 0.26 -0.02 0.32 -0.11 -0.11 -0.06 0.13 16 1 -0.11 0.03 0.44 0.19 0.19 0.11 -0.23 -0.01 0.27 4 5 6 A A A Frequencies -- 220.4957 348.8066 394.3735 Red. masses -- 1.7642 2.4932 1.9816 Frc consts -- 0.0505 0.1787 0.1816 IR Inten -- 0.1584 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.03 0.16 0.00 0.02 0.08 0.05 0.03 2 1 -0.08 0.12 0.26 0.21 -0.01 -0.18 -0.08 0.30 0.12 3 1 0.17 0.03 -0.27 0.11 0.01 0.28 0.38 0.06 -0.01 4 6 -0.04 -0.01 0.10 0.17 0.01 -0.04 -0.02 -0.15 -0.01 5 1 -0.17 0.00 0.41 0.30 0.00 -0.29 -0.12 -0.14 0.10 6 6 0.02 -0.04 -0.13 0.07 0.09 0.00 -0.06 -0.04 -0.07 7 1 0.03 -0.04 -0.20 0.06 0.08 -0.16 -0.23 -0.06 -0.23 8 1 0.10 0.04 -0.13 0.11 0.22 0.02 -0.09 0.17 -0.01 9 6 0.02 -0.04 -0.13 -0.07 -0.09 0.00 0.06 0.04 0.07 10 1 0.10 0.04 -0.13 -0.11 -0.22 -0.02 0.09 -0.17 0.01 11 1 0.03 -0.04 -0.20 -0.06 -0.08 0.16 0.23 0.06 0.23 12 6 -0.04 -0.01 0.10 -0.17 -0.01 0.04 0.02 0.15 0.01 13 1 -0.17 0.00 0.41 -0.30 0.00 0.29 0.12 0.14 -0.10 14 6 0.01 0.05 0.03 -0.16 0.00 -0.02 -0.08 -0.05 -0.03 15 1 -0.08 0.12 0.26 -0.21 0.00 0.18 0.08 -0.30 -0.12 16 1 0.17 0.03 -0.27 -0.11 -0.01 -0.28 -0.38 -0.06 0.01 7 8 9 A A A Frequencies -- 462.1733 625.5815 669.4270 Red. masses -- 1.9601 1.5561 1.4850 Frc consts -- 0.2467 0.3588 0.3921 IR Inten -- 2.8989 0.0000 20.0161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 -0.02 -0.03 0.01 -0.03 0.01 -0.01 0.02 2 1 0.00 -0.26 0.11 0.05 0.05 -0.49 -0.13 0.05 0.47 3 1 -0.33 -0.04 -0.18 -0.06 0.03 0.31 0.14 -0.02 -0.28 4 6 0.00 0.13 0.00 -0.08 -0.03 0.11 0.04 -0.02 -0.12 5 1 -0.04 0.13 0.09 -0.03 -0.05 -0.23 -0.01 0.00 0.21 6 6 0.10 -0.06 0.01 -0.03 0.01 0.04 -0.03 0.03 0.05 7 1 0.30 -0.04 0.19 -0.11 0.00 -0.11 -0.06 0.03 0.19 8 1 0.06 -0.28 -0.03 0.09 0.19 0.05 -0.18 -0.13 0.05 9 6 0.10 -0.06 0.01 0.03 -0.01 -0.04 -0.03 0.03 0.05 10 1 0.06 -0.28 -0.03 -0.09 -0.19 -0.05 -0.18 -0.13 0.05 11 1 0.30 -0.04 0.19 0.11 0.00 0.11 -0.06 0.03 0.19 12 6 0.00 0.13 0.00 0.08 0.03 -0.11 0.04 -0.02 -0.12 13 1 -0.04 0.13 0.09 0.03 0.05 0.23 -0.01 0.00 0.21 14 6 -0.10 -0.03 -0.02 0.03 -0.01 0.03 0.01 -0.01 0.02 15 1 0.00 -0.25 0.11 -0.05 -0.05 0.49 -0.13 0.05 0.47 16 1 -0.33 -0.04 -0.18 0.06 -0.03 -0.31 0.14 -0.02 -0.28 10 11 12 A A A Frequencies -- 788.2806 938.1282 938.4074 Red. masses -- 1.2171 1.9921 1.3483 Frc consts -- 0.4456 1.0330 0.6996 IR Inten -- 4.0256 12.6731 0.0024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.11 -0.03 0.03 -0.01 0.02 0.11 2 1 0.00 -0.06 0.10 -0.23 0.32 -0.31 0.21 -0.12 -0.45 3 1 -0.10 0.01 -0.05 0.32 -0.02 -0.18 0.02 -0.01 -0.46 4 6 0.01 0.01 -0.04 -0.06 -0.06 -0.04 0.02 0.01 -0.02 5 1 -0.09 0.01 0.00 0.04 -0.06 0.02 -0.06 0.01 0.00 6 6 0.04 -0.05 0.06 0.13 0.06 0.04 -0.01 -0.03 -0.02 7 1 0.05 -0.06 -0.45 0.17 0.07 0.03 -0.05 -0.03 -0.04 8 1 -0.16 0.40 0.23 0.15 0.08 0.04 -0.02 0.00 -0.01 9 6 0.04 -0.05 0.06 0.13 0.06 0.04 0.00 0.03 0.02 10 1 -0.16 0.40 0.23 0.15 0.07 0.04 0.02 0.00 0.01 11 1 0.05 -0.06 -0.45 0.17 0.07 0.04 0.05 0.03 0.04 12 6 0.01 0.01 -0.04 -0.06 -0.06 -0.04 -0.02 -0.01 0.03 13 1 -0.09 0.01 0.00 0.04 -0.06 0.02 0.05 -0.01 0.00 14 6 -0.02 0.01 0.00 -0.11 -0.03 0.03 0.01 -0.02 -0.11 15 1 0.00 -0.06 0.10 -0.24 0.33 -0.30 -0.20 0.11 0.46 16 1 -0.10 0.01 -0.05 0.32 -0.02 -0.16 -0.03 0.01 0.46 13 14 15 A A A Frequencies -- 939.9352 941.2905 1002.1648 Red. masses -- 1.4276 1.4203 1.8530 Frc consts -- 0.7431 0.7415 1.0965 IR Inten -- 60.9486 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.12 0.06 0.05 -0.02 0.06 -0.01 0.00 2 1 -0.23 0.14 0.42 0.21 -0.31 0.18 0.14 -0.08 -0.15 3 1 -0.02 0.02 0.47 -0.38 0.03 0.06 -0.02 0.00 0.24 4 6 -0.03 -0.02 0.03 0.02 0.02 0.03 0.02 0.05 0.06 5 1 0.02 -0.02 -0.01 -0.23 0.02 -0.07 0.14 0.06 0.21 6 6 0.05 0.02 0.01 0.00 -0.10 -0.04 -0.15 0.02 -0.08 7 1 0.06 0.02 0.02 -0.19 -0.12 -0.18 -0.03 0.04 0.22 8 1 0.07 0.02 0.01 0.03 0.11 0.00 -0.38 -0.31 -0.09 9 6 0.05 0.02 0.01 0.00 0.10 0.04 0.15 -0.02 0.08 10 1 0.07 0.02 0.01 -0.04 -0.11 0.00 0.38 0.30 0.09 11 1 0.06 0.03 0.02 0.19 0.12 0.18 0.03 -0.04 -0.22 12 6 -0.03 -0.02 0.03 -0.02 -0.02 -0.03 -0.02 -0.05 -0.06 13 1 0.02 -0.02 -0.01 0.23 -0.02 0.07 -0.14 -0.06 -0.21 14 6 -0.01 -0.02 -0.12 -0.06 -0.05 0.02 -0.06 0.01 0.00 15 1 -0.23 0.14 0.42 -0.21 0.31 -0.18 -0.14 0.08 0.15 16 1 -0.02 0.02 0.47 0.38 -0.03 -0.06 0.02 0.00 -0.24 16 17 18 A A A Frequencies -- 1033.6079 1035.7985 1042.5332 Red. masses -- 2.5156 1.0877 1.3150 Frc consts -- 1.5834 0.6875 0.8421 IR Inten -- 0.0001 19.7303 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 2 1 0.03 -0.09 0.26 -0.03 -0.03 0.24 0.05 -0.02 -0.18 3 1 -0.02 0.00 -0.27 0.02 -0.01 -0.34 -0.10 0.02 0.27 4 6 0.02 0.01 -0.02 -0.02 -0.01 0.05 0.02 -0.01 -0.09 5 1 0.03 0.00 -0.22 0.05 -0.04 -0.54 -0.20 0.02 0.55 6 6 -0.15 0.07 0.20 0.01 0.00 0.01 0.00 0.01 0.07 7 1 -0.35 0.04 0.10 -0.08 -0.01 0.03 -0.05 0.00 -0.06 8 1 -0.15 0.17 0.23 0.11 0.05 -0.01 0.03 0.09 0.08 9 6 0.15 -0.07 -0.20 0.01 0.00 0.01 0.00 -0.01 -0.07 10 1 0.15 -0.17 -0.23 0.11 0.05 -0.01 -0.03 -0.09 -0.08 11 1 0.35 -0.04 -0.10 -0.08 -0.01 0.03 0.05 0.00 0.06 12 6 -0.02 -0.01 0.02 -0.02 -0.01 0.05 -0.02 0.01 0.09 13 1 -0.03 0.00 0.22 0.05 -0.04 -0.54 0.20 -0.02 -0.55 14 6 -0.03 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 15 1 -0.03 0.09 -0.25 -0.03 -0.03 0.24 -0.05 0.02 0.18 16 1 0.02 0.00 0.26 0.02 -0.01 -0.34 0.10 -0.02 -0.27 19 20 21 A A A Frequencies -- 1068.0854 1203.2210 1250.5600 Red. masses -- 1.3468 2.0969 1.4153 Frc consts -- 0.9052 1.7886 1.3040 IR Inten -- 9.5979 0.0000 0.5944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.05 -0.06 -0.01 -0.04 -0.03 -0.01 2 1 -0.13 0.17 0.00 -0.18 0.21 -0.06 -0.13 0.14 0.00 3 1 0.29 -0.04 -0.01 0.26 -0.03 0.07 0.14 -0.02 0.02 4 6 0.02 0.07 0.04 0.06 0.13 0.01 0.06 0.08 -0.02 5 1 0.40 0.07 -0.09 0.29 0.13 0.06 0.07 0.08 0.06 6 6 -0.06 -0.04 -0.02 -0.02 -0.15 0.02 -0.03 -0.07 0.03 7 1 0.27 -0.01 -0.13 -0.24 -0.17 -0.25 -0.42 -0.11 -0.03 8 1 -0.30 -0.06 0.05 -0.07 0.15 0.11 0.45 0.11 -0.08 9 6 -0.06 -0.04 -0.02 0.02 0.15 -0.02 -0.03 -0.07 0.03 10 1 -0.30 -0.06 0.05 0.07 -0.15 -0.11 0.45 0.11 -0.08 11 1 0.27 -0.01 -0.13 0.24 0.17 0.25 -0.42 -0.11 -0.03 12 6 0.02 0.07 0.04 -0.06 -0.13 -0.01 0.06 0.08 -0.02 13 1 0.40 0.07 -0.09 -0.29 -0.13 -0.06 0.07 0.08 0.06 14 6 -0.01 -0.05 0.00 0.05 0.06 0.01 -0.04 -0.03 -0.01 15 1 -0.13 0.17 0.00 0.18 -0.21 0.06 -0.13 0.14 0.00 16 1 0.29 -0.04 -0.01 -0.26 0.03 -0.07 0.14 -0.02 0.02 22 23 24 A A A Frequencies -- 1289.0541 1323.2488 1338.6444 Red. masses -- 1.2803 1.1081 1.2605 Frc consts -- 1.2534 1.1432 1.3309 IR Inten -- 6.4371 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.02 -0.03 0.01 -0.01 0.07 -0.01 2 1 0.06 -0.08 0.07 0.04 -0.06 0.01 0.03 -0.02 0.01 3 1 -0.07 0.02 -0.04 0.14 -0.03 0.04 -0.25 0.06 -0.07 4 6 -0.02 -0.03 -0.03 -0.02 0.01 0.01 -0.02 -0.06 0.00 5 1 0.18 -0.03 0.07 -0.26 0.01 -0.10 0.53 -0.07 0.13 6 6 -0.08 0.01 0.04 0.03 -0.02 0.03 0.01 -0.04 0.02 7 1 0.45 0.05 -0.14 0.35 0.01 -0.15 0.23 -0.02 -0.14 8 1 0.44 0.03 -0.11 -0.45 0.03 0.20 -0.18 0.04 0.10 9 6 -0.08 0.01 0.04 -0.03 0.02 -0.03 -0.01 0.04 -0.02 10 1 0.44 0.03 -0.11 0.45 -0.03 -0.20 0.18 -0.04 -0.10 11 1 0.45 0.05 -0.14 -0.35 -0.01 0.15 -0.23 0.02 0.14 12 6 -0.02 -0.03 -0.03 0.02 -0.01 -0.01 0.02 0.06 0.00 13 1 0.18 -0.03 0.07 0.26 -0.01 0.10 -0.53 0.07 -0.13 14 6 0.01 0.03 0.00 -0.02 0.03 -0.01 0.01 -0.07 0.01 15 1 0.06 -0.08 0.07 -0.04 0.06 -0.01 -0.03 0.02 -0.01 16 1 -0.07 0.02 -0.04 -0.14 0.03 -0.04 0.25 -0.06 0.07 25 26 27 A A A Frequencies -- 1342.5941 1384.3737 1473.7605 Red. masses -- 1.2416 1.4047 1.1813 Frc consts -- 1.3186 1.5861 1.5117 IR Inten -- 1.3959 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.01 0.01 -0.01 0.01 -0.01 0.02 -0.01 2 1 0.03 -0.06 0.02 0.07 -0.11 0.05 0.22 -0.40 0.08 3 1 0.30 -0.06 0.08 0.14 -0.01 0.01 0.39 0.03 0.11 4 6 -0.01 0.06 -0.01 -0.01 0.02 -0.02 -0.07 0.01 -0.02 5 1 -0.55 0.06 -0.15 0.00 0.02 -0.01 0.17 0.01 0.06 6 6 -0.03 0.02 0.01 -0.12 -0.03 0.02 0.03 -0.01 -0.01 7 1 0.21 0.05 -0.03 0.45 0.02 -0.22 -0.09 -0.01 0.19 8 1 0.07 0.00 -0.03 0.41 0.00 -0.14 0.01 0.17 0.05 9 6 -0.03 0.02 0.01 0.12 0.03 -0.02 -0.03 0.01 0.01 10 1 0.07 0.00 -0.03 -0.41 0.00 0.14 -0.01 -0.17 -0.05 11 1 0.20 0.05 -0.03 -0.45 -0.02 0.22 0.09 0.01 -0.19 12 6 -0.01 0.06 -0.01 0.01 -0.02 0.02 0.07 -0.01 0.02 13 1 -0.55 0.06 -0.15 0.00 -0.02 0.01 -0.17 -0.01 -0.06 14 6 0.03 -0.07 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.01 15 1 0.03 -0.06 0.02 -0.07 0.11 -0.05 -0.22 0.40 -0.08 16 1 0.30 -0.07 0.08 -0.14 0.01 -0.01 -0.39 -0.03 -0.11 28 29 30 A A A Frequencies -- 1476.1986 1509.2275 1523.6427 Red. masses -- 1.1824 1.1106 1.1070 Frc consts -- 1.5181 1.4904 1.5142 IR Inten -- 1.5058 0.0000 5.6273 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 2 1 -0.23 0.42 -0.08 0.07 -0.12 0.03 -0.04 0.08 -0.02 3 1 -0.41 -0.03 -0.11 0.12 0.01 0.02 -0.08 -0.01 -0.01 4 6 0.07 -0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 5 1 -0.20 -0.01 -0.06 0.05 0.00 0.00 -0.02 0.00 0.02 6 6 -0.03 0.01 0.01 0.03 0.04 0.04 -0.02 -0.04 -0.05 7 1 0.08 0.02 -0.11 -0.20 -0.01 -0.44 0.16 0.00 0.46 8 1 -0.01 -0.11 -0.04 -0.02 -0.47 -0.09 0.00 0.48 0.10 9 6 -0.03 0.01 0.01 -0.03 -0.04 -0.04 -0.02 -0.04 -0.05 10 1 -0.01 -0.12 -0.04 0.02 0.47 0.09 0.00 0.48 0.10 11 1 0.08 0.02 -0.11 0.20 0.01 0.44 0.16 0.00 0.46 12 6 0.07 -0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 13 1 -0.20 -0.01 -0.06 -0.05 0.00 0.00 -0.02 0.00 0.02 14 6 0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 15 1 -0.23 0.42 -0.08 -0.07 0.12 -0.03 -0.04 0.08 -0.02 16 1 -0.41 -0.03 -0.11 -0.12 -0.01 -0.02 -0.08 -0.01 -0.01 31 32 33 A A A Frequencies -- 1731.0699 1734.3134 3022.1773 Red. masses -- 4.4521 4.5019 1.0619 Frc consts -- 7.8604 7.9782 5.7142 IR Inten -- 0.0049 18.1373 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.12 0.07 -0.22 0.12 -0.06 0.00 0.00 0.00 2 1 0.02 0.33 0.00 -0.02 -0.31 0.01 0.00 0.00 0.00 3 1 -0.31 -0.18 -0.08 0.30 0.17 0.07 0.00 -0.01 0.00 4 6 -0.27 0.10 -0.08 0.26 -0.10 0.07 0.00 0.00 0.00 5 1 0.25 0.14 0.06 -0.25 -0.13 -0.06 0.00 0.02 0.00 6 6 0.04 -0.01 0.01 -0.05 0.00 -0.01 -0.01 -0.01 -0.05 7 1 -0.11 -0.02 -0.02 0.13 0.02 0.01 -0.04 0.32 -0.02 8 1 0.10 0.03 -0.01 -0.06 -0.03 -0.01 0.18 -0.16 0.58 9 6 -0.04 0.01 -0.01 -0.05 0.00 -0.01 0.01 0.01 0.05 10 1 -0.10 -0.03 0.01 -0.07 -0.03 -0.01 -0.18 0.16 -0.58 11 1 0.11 0.02 0.02 0.14 0.02 0.01 0.04 -0.32 0.02 12 6 0.26 -0.10 0.08 0.27 -0.10 0.08 0.00 0.00 0.00 13 1 -0.24 -0.13 -0.06 -0.26 -0.13 -0.06 0.00 -0.02 0.00 14 6 -0.22 0.12 -0.06 -0.23 0.12 -0.07 0.00 0.00 0.00 15 1 -0.02 -0.32 0.00 -0.03 -0.32 0.01 0.00 0.00 0.00 16 1 0.30 0.17 0.07 0.31 0.18 0.07 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3031.7871 3060.6875 3080.6212 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7475 6.0620 6.1650 IR Inten -- 53.5621 0.0002 35.7011 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.01 6 6 -0.01 -0.02 -0.04 -0.01 0.06 -0.02 0.01 -0.06 0.03 7 1 -0.04 0.38 -0.02 0.06 -0.63 0.01 -0.06 0.58 -0.01 8 1 0.17 -0.15 0.55 0.09 -0.07 0.29 -0.11 0.08 -0.34 9 6 -0.01 -0.02 -0.04 0.01 -0.06 0.02 0.01 -0.06 0.03 10 1 0.17 -0.15 0.55 -0.09 0.07 -0.29 -0.11 0.08 -0.34 11 1 -0.04 0.38 -0.02 -0.06 0.63 -0.01 -0.06 0.58 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 3135.9568 3137.0547 3155.6190 Red. masses -- 1.0835 1.0834 1.0662 Frc consts -- 6.2777 6.2820 6.2555 IR Inten -- 0.0003 56.2140 14.7167 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 -0.01 2 1 -0.14 -0.08 -0.03 -0.14 -0.08 -0.03 0.34 0.21 0.08 3 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 -0.55 0.03 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 5 1 0.01 0.67 -0.03 0.01 0.67 -0.03 0.00 0.16 -0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 0.01 0.00 8 1 -0.01 0.01 -0.03 -0.02 0.01 -0.05 -0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.03 -0.02 0.01 -0.05 -0.01 0.00 -0.01 11 1 0.00 -0.04 0.00 -0.01 0.10 0.00 0.00 0.01 0.00 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 13 1 -0.01 -0.68 0.03 0.01 0.67 -0.03 0.00 0.16 -0.01 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 -0.01 15 1 0.14 0.09 0.03 -0.14 -0.08 -0.03 0.34 0.21 0.08 16 1 0.00 -0.10 0.00 0.00 0.09 0.00 0.01 -0.55 0.03 40 41 42 A A A Frequencies -- 3155.8759 3234.0140 3234.0443 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2582 6.8739 6.8741 IR Inten -- 0.0002 2.3967 43.0829 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 -0.03 -0.04 -0.01 -0.05 -0.07 -0.01 2 1 -0.34 -0.21 -0.08 0.35 0.20 0.08 0.57 0.32 0.14 3 1 -0.01 0.55 -0.03 -0.01 0.32 -0.02 -0.02 0.51 -0.03 4 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 0.00 -0.17 0.01 0.00 0.06 0.00 0.00 0.09 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 12 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 0.00 0.17 -0.01 0.00 -0.09 0.00 0.00 0.06 0.00 14 6 -0.04 0.03 -0.01 0.05 0.07 0.01 -0.03 -0.04 -0.01 15 1 0.34 0.21 0.08 -0.57 -0.32 -0.14 0.35 0.20 0.08 16 1 0.01 -0.55 0.03 0.02 -0.51 0.03 -0.01 0.32 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.875451352.053961373.05332 X 0.99998 -0.00351 0.00546 Y 0.00345 0.99993 0.01123 Z -0.00550 -0.01121 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78118 0.06406 0.06308 Rotational constants (GHZ): 16.27719 1.33481 1.31440 Zero-point vibrational energy 374152.7 (Joules/Mol) 89.42463 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.93 116.42 174.62 317.24 501.85 (Kelvin) 567.41 664.96 900.07 963.15 1134.16 1349.76 1350.16 1352.36 1354.31 1441.89 1487.13 1490.28 1499.97 1536.73 1731.16 1799.27 1854.66 1903.86 1926.01 1931.69 1991.80 2120.41 2123.92 2171.44 2192.18 2490.62 2495.29 4348.23 4362.06 4403.64 4432.32 4511.94 4513.52 4540.23 4540.60 4653.02 4653.06 Zero-point correction= 0.142507 (Hartree/Particle) Thermal correction to Energy= 0.149855 Thermal correction to Enthalpy= 0.150799 Thermal correction to Gibbs Free Energy= 0.110932 Sum of electronic and zero-point Energies= -234.469203 Sum of electronic and thermal Energies= -234.461856 Sum of electronic and thermal Enthalpies= -234.460912 Sum of electronic and thermal Free Energies= -234.500778 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.035 25.462 83.906 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.258 19.501 17.954 Vibration 1 0.599 1.966 4.035 Vibration 2 0.600 1.962 3.869 Vibration 3 0.609 1.931 3.078 Vibration 4 0.647 1.810 1.955 Vibration 5 0.726 1.578 1.172 Vibration 6 0.761 1.482 0.984 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.943801D-51 -51.025119 -117.489679 Total V=0 0.333820D+15 14.523512 33.441623 Vib (Bot) 0.198828D-63 -63.701522 -146.678174 Vib (Bot) 1 0.277329D+01 0.442995 1.020033 Vib (Bot) 2 0.254489D+01 0.405669 0.934088 Vib (Bot) 3 0.168323D+01 0.226145 0.520717 Vib (Bot) 4 0.896900D+00 -0.047256 -0.108811 Vib (Bot) 5 0.529354D+00 -0.276253 -0.636097 Vib (Bot) 6 0.453802D+00 -0.343134 -0.790095 Vib (Bot) 7 0.367356D+00 -0.434913 -1.001425 Vib (V=0) 0.703251D+02 1.847110 4.253128 Vib (V=0) 1 0.331800D+01 0.520876 1.199362 Vib (V=0) 2 0.309354D+01 0.490456 1.129317 Vib (V=0) 3 0.225593D+01 0.353325 0.813561 Vib (V=0) 4 0.152685D+01 0.183798 0.423210 Vib (V=0) 5 0.122816D+01 0.089255 0.205517 Vib (V=0) 6 0.117523D+01 0.070123 0.161464 Vib (V=0) 7 0.112044D+01 0.049390 0.113725 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162407D+06 5.210605 11.997861 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001706 0.000034808 -0.000003446 2 1 0.000021600 -0.000011547 -0.000000210 3 1 -0.000014241 0.000011896 0.000006678 4 6 -0.000023755 -0.000080061 0.000031373 5 1 0.000009067 0.000010351 0.000010651 6 6 -0.000000395 0.000077390 -0.000089917 7 1 -0.000010936 -0.000033391 0.000013165 8 1 0.000006005 -0.000000886 0.000018165 9 6 -0.000012441 -0.000043939 0.000064842 10 1 0.000000383 -0.000006800 -0.000008654 11 1 0.000021032 0.000028145 -0.000008333 12 6 0.000000744 0.000023594 -0.000032053 13 1 -0.000011051 -0.000004811 -0.000002268 14 6 0.000020015 -0.000005139 0.000011120 15 1 -0.000020528 0.000010252 -0.000006044 16 1 0.000016206 -0.000009862 -0.000005070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089917 RMS 0.000027867 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037005 RMS 0.000013992 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00230 0.00235 0.00282 0.01867 0.01877 Eigenvalues --- 0.03146 0.03169 0.03845 0.03906 0.03984 Eigenvalues --- 0.04388 0.04520 0.04524 0.07900 0.07980 Eigenvalues --- 0.10101 0.10847 0.10911 0.11364 0.11495 Eigenvalues --- 0.12493 0.13287 0.14132 0.15507 0.16973 Eigenvalues --- 0.17204 0.20681 0.26661 0.30600 0.31585 Eigenvalues --- 0.32736 0.32871 0.33630 0.33972 0.34974 Eigenvalues --- 0.34991 0.35865 0.35872 0.36368 0.36376 Eigenvalues --- 0.64219 0.64250 Angle between quadratic step and forces= 51.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021345 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05379 0.00002 0.00000 0.00006 0.00006 2.05385 R2 2.05697 0.00001 0.00000 0.00003 0.00003 2.05700 R3 2.52002 -0.00003 0.00000 -0.00006 -0.00006 2.51997 R4 2.06331 0.00001 0.00000 0.00003 0.00003 2.06334 R5 2.84244 0.00003 0.00000 0.00017 0.00017 2.84261 R6 2.07478 0.00002 0.00000 0.00005 0.00005 2.07484 R7 2.07808 0.00002 0.00000 0.00005 0.00005 2.07813 R8 2.92572 -0.00003 0.00000 -0.00023 -0.00023 2.92549 R9 2.07810 0.00001 0.00000 0.00004 0.00004 2.07813 R10 2.07476 0.00002 0.00000 0.00008 0.00008 2.07484 R11 2.84251 0.00002 0.00000 0.00010 0.00010 2.84261 R12 2.06331 0.00001 0.00000 0.00003 0.00003 2.06334 R13 2.51996 0.00000 0.00000 0.00001 0.00001 2.51997 R14 2.05380 0.00002 0.00000 0.00005 0.00005 2.05385 R15 2.05696 0.00001 0.00000 0.00003 0.00003 2.05700 A1 2.03273 0.00002 0.00000 0.00014 0.00014 2.03287 A2 2.12720 -0.00001 0.00000 -0.00007 -0.00007 2.12713 A3 2.12325 -0.00001 0.00000 -0.00007 -0.00007 2.12318 A4 2.07662 0.00001 0.00000 0.00010 0.00010 2.07672 A5 2.18670 -0.00001 0.00000 -0.00007 -0.00007 2.18663 A6 2.01979 -0.00001 0.00000 -0.00004 -0.00004 2.01975 A7 1.91557 -0.00004 0.00000 -0.00036 -0.00036 1.91521 A8 1.91633 -0.00002 0.00000 -0.00017 -0.00017 1.91617 A9 1.96625 0.00003 0.00000 0.00019 0.00019 1.96644 A10 1.86159 0.00000 0.00000 -0.00001 -0.00001 1.86158 A11 1.91283 0.00002 0.00000 0.00023 0.00023 1.91306 A12 1.88815 0.00000 0.00000 0.00012 0.00012 1.88827 A13 1.88823 -0.00001 0.00000 0.00004 0.00004 1.88827 A14 1.91289 0.00001 0.00000 0.00017 0.00017 1.91306 A15 1.96634 0.00002 0.00000 0.00011 0.00011 1.96645 A16 1.86158 0.00000 0.00000 0.00000 0.00000 1.86158 A17 1.91620 0.00000 0.00000 -0.00003 -0.00003 1.91617 A18 1.91549 -0.00003 0.00000 -0.00028 -0.00028 1.91521 A19 2.01971 0.00000 0.00000 0.00004 0.00004 2.01975 A20 2.18676 -0.00002 0.00000 -0.00012 -0.00012 2.18663 A21 2.07664 0.00001 0.00000 0.00008 0.00008 2.07672 A22 2.12720 -0.00001 0.00000 -0.00007 -0.00007 2.12713 A23 2.12324 -0.00001 0.00000 -0.00006 -0.00006 2.12318 A24 2.03273 0.00002 0.00000 0.00014 0.00014 2.03287 D1 0.00681 0.00000 0.00000 -0.00006 -0.00006 0.00675 D2 3.13428 -0.00001 0.00000 -0.00011 -0.00011 3.13417 D3 -3.13989 0.00000 0.00000 -0.00013 -0.00013 -3.14001 D4 -0.01242 -0.00001 0.00000 -0.00018 -0.00018 -0.01260 D5 0.06671 0.00002 0.00000 0.00040 0.00040 0.06710 D6 2.10769 -0.00001 0.00000 0.00007 0.00007 2.10777 D7 -2.06989 0.00000 0.00000 0.00023 0.00023 -2.06966 D8 -3.08860 0.00001 0.00000 0.00035 0.00035 -3.08825 D9 -1.04761 -0.00001 0.00000 0.00002 0.00002 -1.04759 D10 1.05798 0.00000 0.00000 0.00018 0.00018 1.05817 D11 1.02019 0.00000 0.00000 -0.00026 -0.00026 1.01992 D12 -1.00325 -0.00001 0.00000 -0.00037 -0.00037 -1.00362 D13 -3.14139 0.00000 0.00000 -0.00020 -0.00020 3.14159 D14 -1.11796 0.00001 0.00000 -0.00009 -0.00009 -1.11805 D15 -3.14139 0.00000 0.00000 -0.00020 -0.00020 -3.14159 D16 1.00365 0.00001 0.00000 -0.00003 -0.00003 1.00362 D17 -3.14133 0.00000 0.00000 -0.00027 -0.00027 3.14159 D18 1.11842 -0.00001 0.00000 -0.00037 -0.00037 1.11805 D19 -1.01972 0.00000 0.00000 -0.00021 -0.00021 -1.01992 D20 -1.05816 0.00001 0.00000 -0.00001 -0.00001 -1.05817 D21 2.06990 0.00000 0.00000 -0.00024 -0.00024 2.06966 D22 1.04749 0.00001 0.00000 0.00009 0.00009 1.04759 D23 -2.10763 0.00000 0.00000 -0.00014 -0.00014 -2.10777 D24 3.08834 -0.00001 0.00000 -0.00009 -0.00009 3.08825 D25 -0.06678 -0.00001 0.00000 -0.00033 -0.00033 -0.06710 D26 -3.13422 0.00000 0.00000 0.00006 0.00006 -3.13417 D27 0.01235 0.00001 0.00000 0.00025 0.00025 0.01260 D28 -0.00657 0.00000 0.00000 -0.00019 -0.00019 -0.00675 D29 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000794 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-4.921229D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0979 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5482 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0979 -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) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4668 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8794 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.6533 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9815 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2887 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7252 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7543 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7979 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6579 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6613 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.5972 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1832 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.1876 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.6005 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6629 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6609 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.79 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7497 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7206 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.292 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.983 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8796 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.6527 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4671 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.3904 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.5812 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9022 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.7114 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 3.822 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 120.762 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -118.5962 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -176.9637 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -60.0238 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 60.618 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.4523 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -57.4819 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0115 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.0543 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -179.9885 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.5049 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0152 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.081 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.4256 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -60.6282 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 118.5966 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 60.017 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -120.7582 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 176.949 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -3.8261 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.5778 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.7077 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.3762 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.9093 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RB3LYP|6-31G(d)|C6H10|ETZ13|19-Jan -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-7.6533276503,-2.20317428,2.126125 0376|H,-7.0921627258,-3.1337588693,2.1092884289|H,-8.7363192648,-2.290 8593174,2.191494321|C,-7.0491917448,-1.0154186397,2.0752908163|H,-5.96 00094073,-0.9783051099,2.0085589318|C,-7.7484786802,0.316265215,2.0847 120287|H,-8.8291492857,0.1670586344,2.2085433553|H,-7.4109549009,0.908 0981836,2.9479000344|C,-7.481647612,1.1391272623,0.8006967279|H,-7.819 4024676,0.5474656305,-0.0625296774|H,-6.400988076,1.2881900176,0.67670 3064|C,-8.1806792875,2.4709896255,0.810120112|H,-9.2698713699,2.434010 0796,0.8767569734|C,-7.5763865385,3.6586239096,0.7591981277|H,-8.13740 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MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 17:01:26 2016.