Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2756. 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 10-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Gauchestructur e1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06748 0.68255 -2.46884 C -0.18995 -0.55189 -2.74759 H -1.33509 1.14644 -3.39517 H -0.52276 1.37853 -1.86569 C -2.34383 0.24764 -1.72495 C -2.3598 0.21217 -0.37031 H -3.21805 -0.02653 -2.27765 H -3.24662 -0.09 0.14655 H -1.48558 0.48635 0.18239 C 0.53178 -1.65572 -1.95244 C 0.28059 -2.95978 -2.22241 H 1.23156 -1.39304 -1.1868 H 0.78205 -3.72673 -1.66993 H -0.4192 -3.22246 -2.98805 H 0.5998 -0.14317 -3.34269 H -0.79483 -1.11559 -3.42676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,5) 1.54 estimate D2E/DX2 ! ! R5 R(2,10) 1.54 estimate D2E/DX2 ! ! R6 R(2,15) 1.07 estimate D2E/DX2 ! ! R7 R(2,16) 1.07 estimate D2E/DX2 ! ! R8 R(5,6) 1.3552 estimate D2E/DX2 ! ! R9 R(5,7) 1.07 estimate D2E/DX2 ! ! R10 R(6,8) 1.07 estimate D2E/DX2 ! ! R11 R(6,9) 1.07 estimate D2E/DX2 ! ! R12 R(10,11) 1.3552 estimate D2E/DX2 ! ! R13 R(10,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(11,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,10) 138.4297 estimate D2E/DX2 ! ! A8 A(1,2,15) 102.4189 estimate D2E/DX2 ! ! A9 A(1,2,16) 102.4189 estimate D2E/DX2 ! ! A10 A(10,2,15) 102.4189 estimate D2E/DX2 ! ! A11 A(10,2,16) 102.4189 estimate D2E/DX2 ! ! A12 A(15,2,16) 105.3944 estimate D2E/DX2 ! ! A13 A(1,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(1,5,7) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,7) 120.0 estimate D2E/DX2 ! ! A16 A(5,6,8) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,9) 120.0 estimate D2E/DX2 ! ! A18 A(8,6,9) 120.0 estimate D2E/DX2 ! ! A19 A(2,10,11) 120.0 estimate D2E/DX2 ! ! A20 A(2,10,12) 120.0 estimate D2E/DX2 ! ! A21 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A22 A(10,11,13) 120.0 estimate D2E/DX2 ! ! A23 A(10,11,14) 120.0 estimate D2E/DX2 ! ! A24 A(13,11,14) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,10) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,15) 54.5382 estimate D2E/DX2 ! ! D3 D(3,1,2,16) -54.5382 estimate D2E/DX2 ! ! D4 D(4,1,2,10) 60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,15) -65.4618 estimate D2E/DX2 ! ! D6 D(4,1,2,16) -174.5382 estimate D2E/DX2 ! ! D7 D(5,1,2,10) -60.0 estimate D2E/DX2 ! ! D8 D(5,1,2,15) 174.5382 estimate D2E/DX2 ! ! D9 D(5,1,2,16) 65.4618 estimate D2E/DX2 ! ! D10 D(2,1,5,6) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,5,7) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,5,6) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,5,7) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,5,6) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,5,7) 150.0 estimate D2E/DX2 ! ! D16 D(1,2,10,11) 124.77 estimate D2E/DX2 ! ! D17 D(1,2,10,12) -55.23 estimate D2E/DX2 ! ! D18 D(15,2,10,11) -109.7682 estimate D2E/DX2 ! ! D19 D(15,2,10,12) 70.2318 estimate D2E/DX2 ! ! D20 D(16,2,10,11) -0.6918 estimate D2E/DX2 ! ! D21 D(16,2,10,12) 179.3082 estimate D2E/DX2 ! ! D22 D(1,5,6,8) 179.9998 estimate D2E/DX2 ! ! D23 D(1,5,6,9) 0.0 estimate D2E/DX2 ! ! D24 D(7,5,6,8) -0.0002 estimate D2E/DX2 ! ! D25 D(7,5,6,9) -180.0 estimate D2E/DX2 ! ! D26 D(2,10,11,13) -180.0 estimate D2E/DX2 ! ! D27 D(2,10,11,14) -0.0001 estimate D2E/DX2 ! ! D28 D(12,10,11,13) 0.0 estimate D2E/DX2 ! ! D29 D(12,10,11,14) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067478 0.682551 -2.468841 2 6 0 -0.189948 -0.551887 -2.747594 3 1 0 -1.335092 1.146442 -3.395172 4 1 0 -0.522759 1.378531 -1.865689 5 6 0 -2.343834 0.247642 -1.724953 6 6 0 -2.359799 0.212173 -0.370311 7 1 0 -3.218049 -0.026530 -2.277655 8 1 0 -3.246619 -0.090001 0.146546 9 1 0 -1.485585 0.486345 0.182391 10 6 0 0.531777 -1.655717 -1.952438 11 6 0 0.280589 -2.959782 -2.222413 12 1 0 1.231561 -1.393037 -1.186799 13 1 0 0.782048 -3.726728 -1.669935 14 1 0 -0.419195 -3.222461 -2.988051 15 1 0 0.599802 -0.143165 -3.342691 16 1 0 -0.794826 -1.115586 -3.426760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 C 1.540000 2.514809 2.148263 2.148263 0.000000 6 C 2.509019 3.308098 3.327561 2.640315 1.355200 7 H 2.272510 3.109057 2.483995 3.067328 1.070000 8 H 3.490808 4.234692 4.210284 3.691218 2.105120 9 H 2.691159 3.367701 3.641061 2.432624 2.105120 10 C 2.879546 1.540000 3.663165 3.213445 3.455961 11 C 3.891606 2.509019 4.565836 4.426463 4.174043 12 H 3.352205 2.272510 4.232442 3.349644 3.970502 13 H 4.847756 3.490808 5.586279 5.272998 5.056657 14 H 3.992364 2.691159 4.482402 4.737040 4.164285 15 H 2.055540 1.070000 2.325866 2.399424 3.381538 16 H 2.055540 1.070000 2.325866 2.954925 2.674690 6 7 8 9 10 6 C 0.000000 7 H 2.105120 0.000000 8 H 1.070000 2.425200 0.000000 9 H 1.070000 3.052261 1.853294 0.000000 10 C 3.788581 4.101366 4.597116 3.635336 0.000000 11 C 4.523630 4.565904 5.127261 4.558316 1.355200 12 H 4.017613 4.780829 4.850753 3.576261 1.070000 13 H 5.203380 5.482842 5.723246 5.130619 2.105120 14 H 4.734471 4.307228 5.256646 4.994410 2.105120 15 H 4.209577 3.965336 5.193511 4.143829 2.055540 16 H 3.681571 2.894563 4.453272 4.008653 2.055540 11 12 13 14 15 11 C 0.000000 12 H 2.105120 0.000000 13 H 1.070000 2.425200 0.000000 14 H 1.070000 3.052261 1.853294 0.000000 15 H 3.047991 2.570830 3.958946 3.262850 0.000000 16 H 2.451128 3.033257 3.520090 2.184603 1.702250 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 0.964698 1.107127 -0.108576 2 6 0 -0.558952 0.901396 -0.020454 3 1 0 1.236560 1.992822 0.426714 4 1 0 1.252266 1.207877 -1.134273 5 6 0 1.683187 -0.106885 0.509120 6 6 0 2.009871 -1.168286 -0.267586 7 1 0 1.924463 -0.112356 1.551548 8 1 0 2.509084 -2.011786 0.161592 9 1 0 1.768595 -1.162815 -1.310014 10 6 0 -1.616793 -0.101403 -0.517411 11 6 0 -2.445079 -0.706981 0.367905 12 1 0 -1.697813 -0.320017 -1.561702 13 1 0 -3.180072 -1.403731 0.022617 14 1 0 -2.364058 -0.488368 1.412196 15 1 0 -0.938401 1.834236 -0.382018 16 1 0 -0.732216 0.914331 1.035346 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9534441 1.9640734 1.6756571 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9869489709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722591. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.656165824 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18359 -11.17438 -11.17261 -11.16377 -11.16114 Alpha occ. eigenvalues -- -11.15720 -1.09072 -1.04140 -0.97318 -0.86476 Alpha occ. eigenvalues -- -0.76400 -0.75204 -0.65111 -0.63351 -0.60695 Alpha occ. eigenvalues -- -0.56829 -0.56155 -0.53073 -0.50672 -0.47110 Alpha occ. eigenvalues -- -0.45882 -0.35735 -0.34045 Alpha virt. eigenvalues -- 0.17081 0.19163 0.27511 0.30190 0.30802 Alpha virt. eigenvalues -- 0.31417 0.33283 0.35338 0.36234 0.37859 Alpha virt. eigenvalues -- 0.38462 0.38613 0.43631 0.49856 0.54710 Alpha virt. eigenvalues -- 0.57017 0.59336 0.85597 0.90723 0.93528 Alpha virt. eigenvalues -- 0.96059 0.97308 1.02103 1.02793 1.05348 Alpha virt. eigenvalues -- 1.06919 1.08589 1.09801 1.10583 1.13417 Alpha virt. eigenvalues -- 1.19493 1.24586 1.29856 1.30774 1.32039 Alpha virt. eigenvalues -- 1.35399 1.36912 1.38690 1.40302 1.42732 Alpha virt. eigenvalues -- 1.47295 1.49508 1.59879 1.64456 1.66240 Alpha virt. eigenvalues -- 1.75908 1.77817 1.99520 2.07789 2.26303 Alpha virt. eigenvalues -- 2.48553 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.432500 0.232855 0.395646 0.390411 0.272972 -0.088130 2 C 0.232855 5.451234 -0.042928 -0.048057 -0.104459 0.000443 3 H 0.395646 -0.042928 0.485472 -0.022688 -0.045177 0.002686 4 H 0.390411 -0.048057 -0.022688 0.494325 -0.043652 -0.000598 5 C 0.272972 -0.104459 -0.045177 -0.043652 5.315945 0.529046 6 C -0.088130 0.000443 0.002686 -0.000598 0.529046 5.211584 7 H -0.031855 0.000999 -0.001004 0.001646 0.399741 -0.039113 8 H 0.002473 -0.000069 -0.000056 0.000050 -0.050411 0.394283 9 H -0.002097 0.000211 0.000060 0.001589 -0.053969 0.400262 10 C -0.013783 0.292219 0.001592 -0.000687 -0.001234 0.000745 11 C 0.000376 -0.086269 -0.000045 -0.000016 0.000364 0.000015 12 H 0.000156 -0.032521 -0.000022 0.000388 -0.000038 0.000022 13 H -0.000021 0.002782 0.000000 0.000001 -0.000001 0.000002 14 H 0.000050 -0.001366 -0.000005 0.000001 0.000016 0.000000 15 H -0.060050 0.375104 -0.002340 -0.001938 0.006196 -0.000078 16 H -0.059995 0.389226 -0.002575 0.004284 -0.001646 0.000373 7 8 9 10 11 12 1 C -0.031855 0.002473 -0.002097 -0.013783 0.000376 0.000156 2 C 0.000999 -0.000069 0.000211 0.292219 -0.086269 -0.032521 3 H -0.001004 -0.000056 0.000060 0.001592 -0.000045 -0.000022 4 H 0.001646 0.000050 0.001589 -0.000687 -0.000016 0.000388 5 C 0.399741 -0.050411 -0.053969 -0.001234 0.000364 -0.000038 6 C -0.039113 0.394283 0.400262 0.000745 0.000015 0.000022 7 H 0.446699 -0.001315 0.001988 0.000031 -0.000005 0.000001 8 H -0.001315 0.464420 -0.019011 -0.000001 0.000002 0.000000 9 H 0.001988 -0.019011 0.464514 0.000202 0.000005 0.000044 10 C 0.000031 -0.000001 0.000202 5.234061 0.546514 0.395029 11 C -0.000005 0.000002 0.000005 0.546514 5.210650 -0.039843 12 H 0.000001 0.000000 0.000044 0.395029 -0.039843 0.454008 13 H 0.000000 0.000000 0.000000 -0.050622 0.392580 -0.001149 14 H 0.000003 0.000000 0.000000 -0.053942 0.398750 0.001977 15 H -0.000031 0.000001 0.000003 -0.065980 0.000682 -0.000166 16 H 0.000658 0.000000 0.000009 -0.064872 -0.001045 0.002564 13 14 15 16 1 C -0.000021 0.000050 -0.060050 -0.059995 2 C 0.002782 -0.001366 0.375104 0.389226 3 H 0.000000 -0.000005 -0.002340 -0.002575 4 H 0.000001 0.000001 -0.001938 0.004284 5 C -0.000001 0.000016 0.006196 -0.001646 6 C 0.000002 0.000000 -0.000078 0.000373 7 H 0.000000 0.000003 -0.000031 0.000658 8 H 0.000000 0.000000 0.000001 0.000000 9 H 0.000000 0.000000 0.000003 0.000009 10 C -0.050622 -0.053942 -0.065980 -0.064872 11 C 0.392580 0.398750 0.000682 -0.001045 12 H -0.001149 0.001977 -0.000166 0.002564 13 H 0.461317 -0.018592 -0.000099 0.000220 14 H -0.018592 0.460069 0.000241 0.002943 15 H -0.000099 0.000241 0.551403 -0.025780 16 H 0.000220 0.002943 -0.025780 0.537034 Mulliken charges: 1 1 C -0.471507 2 C -0.429405 3 H 0.231383 4 H 0.224941 5 C -0.223691 6 C -0.411540 7 H 0.221558 8 H 0.209634 9 H 0.206191 10 C -0.219271 11 C -0.422714 12 H 0.219549 13 H 0.213583 14 H 0.209856 15 H 0.222833 16 H 0.218602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015183 2 C 0.012030 5 C -0.002133 6 C 0.004284 10 C 0.000278 11 C 0.000725 Electronic spatial extent (au): = 776.0879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0384 Y= 0.4220 Z= 0.0299 Tot= 0.4248 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2372 YY= -38.8774 ZZ= -36.1418 XY= 0.9838 XZ= 0.8026 YZ= 0.5551 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4851 YY= -0.1252 ZZ= 2.6103 XY= 0.9838 XZ= 0.8026 YZ= 0.5551 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2075 YYY= 1.5540 ZZZ= 0.0807 XYY= 3.3030 XXY= -8.5184 XXZ= 2.8661 XZZ= 0.1810 YZZ= -0.4503 YYZ= -0.3041 XYZ= -0.2430 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -775.1824 YYYY= -235.4230 ZZZZ= -97.6914 XXXY= 16.8430 XXXZ= 6.1600 YYYX= -2.6025 YYYZ= 0.9603 ZZZX= 1.0766 ZZZY= 1.7464 XXYY= -148.6817 XXZZ= -130.9567 YYZZ= -57.9411 XXYZ= -0.0474 YYXZ= 3.0937 ZZXY= 0.8564 N-N= 2.149869489709D+02 E-N=-9.680156546243D+02 KE= 2.311001578695D+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 -0.017740066 -0.022250552 0.048927511 2 6 0.016817783 -0.015048893 -0.045574250 3 1 0.004213927 0.000226304 -0.010155086 4 1 0.001196491 0.010268793 0.005075759 5 6 0.015734042 0.012974510 0.052669018 6 6 -0.006909959 -0.000455843 -0.054907464 7 1 -0.000218701 -0.001345647 -0.004467628 8 1 0.001294494 -0.001306201 0.005635897 9 1 -0.000780918 0.000577673 0.005067604 10 6 -0.037039733 -0.024901206 0.012247039 11 6 0.013065741 0.051421414 0.013170606 12 1 0.002426287 0.002417809 0.001623573 13 1 0.001190577 -0.004098111 -0.003724834 14 1 -0.001864293 -0.005164122 0.001013768 15 1 0.012183636 0.003610868 -0.013995240 16 1 -0.003569309 -0.006926794 -0.012606271 ------------------------------------------------------------------- Cartesian Forces: Max 0.054907464 RMS 0.019453387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075751357 RMS 0.014379837 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 --- 0.01726 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.04356 0.04933 0.05410 0.08669 0.12376 Eigenvalues --- 0.13070 0.14881 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.22000 Eigenvalues --- 0.22000 0.22339 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=-4.48860535D-02 EMin= 2.36824083D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.780 Iteration 1 RMS(Cart)= 0.10951678 RMS(Int)= 0.00481551 Iteration 2 RMS(Cart)= 0.01737589 RMS(Int)= 0.00076363 Iteration 3 RMS(Cart)= 0.00008286 RMS(Int)= 0.00076258 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00076258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00944 0.00000 0.02230 0.02230 2.93248 R2 2.02201 0.00784 0.00000 0.01465 0.01465 2.03666 R3 2.02201 0.01015 0.00000 0.01897 0.01897 2.04098 R4 2.91018 -0.00858 0.00000 -0.02026 -0.02026 2.88991 R5 2.91018 -0.01195 0.00000 -0.02825 -0.02825 2.88193 R6 2.02201 0.01816 0.00000 0.03394 0.03394 2.05595 R7 2.02201 0.01367 0.00000 0.02555 0.02555 2.04756 R8 2.56096 -0.04408 0.00000 -0.05885 -0.05885 2.50211 R9 2.02201 0.00283 0.00000 0.00529 0.00529 2.02730 R10 2.02201 0.00202 0.00000 0.00377 0.00377 2.02578 R11 2.02201 0.00213 0.00000 0.00398 0.00398 2.02598 R12 2.56096 -0.04495 0.00000 -0.06001 -0.06001 2.50095 R13 2.02201 0.00334 0.00000 0.00625 0.00625 2.02825 R14 2.02201 0.00157 0.00000 0.00294 0.00294 2.02495 R15 2.02201 0.00176 0.00000 0.00329 0.00329 2.02530 A1 1.91063 -0.01160 0.00000 -0.05362 -0.05344 1.85720 A2 1.91063 0.00353 0.00000 0.02675 0.02653 1.93716 A3 1.91063 0.01194 0.00000 0.03825 0.03802 1.94866 A4 1.91063 0.00100 0.00000 -0.00697 -0.00678 1.90386 A5 1.91063 0.00157 0.00000 0.01028 0.01086 1.92150 A6 1.91063 -0.00645 0.00000 -0.01469 -0.01558 1.89505 A7 2.41605 -0.07575 0.00000 -0.22194 -0.22052 2.19553 A8 1.78755 0.02406 0.00000 0.07019 0.06947 1.85702 A9 1.78755 0.02423 0.00000 0.07277 0.07278 1.86033 A10 1.78755 0.02229 0.00000 0.06048 0.06082 1.84836 A11 1.78755 0.02256 0.00000 0.06348 0.06457 1.85211 A12 1.83948 -0.00907 0.00000 -0.01625 -0.02096 1.81852 A13 2.09440 0.01380 0.00000 0.04064 0.04061 2.13500 A14 2.09440 -0.01042 0.00000 -0.03370 -0.03373 2.06066 A15 2.09440 -0.00338 0.00000 -0.00693 -0.00696 2.08743 A16 2.09440 0.00412 0.00000 0.01567 0.01567 2.11006 A17 2.09440 0.00261 0.00000 0.00992 0.00991 2.10431 A18 2.09440 -0.00672 0.00000 -0.02559 -0.02560 2.06880 A19 2.09440 0.00880 0.00000 0.02592 0.02577 2.12017 A20 2.09440 -0.00607 0.00000 -0.01931 -0.01945 2.07495 A21 2.09440 -0.00273 0.00000 -0.00661 -0.00675 2.08764 A22 2.09440 0.00243 0.00000 0.00926 0.00924 2.10363 A23 2.09440 0.00372 0.00000 0.01418 0.01415 2.10855 A24 2.09440 -0.00616 0.00000 -0.02344 -0.02346 2.07094 D1 3.14159 -0.00232 0.00000 -0.01446 -0.01421 3.12738 D2 0.95187 0.00068 0.00000 0.00370 0.00504 0.95691 D3 -0.95187 -0.00455 0.00000 -0.02311 -0.02426 -0.97613 D4 1.04720 0.00139 0.00000 0.01054 0.01096 1.05816 D5 -1.14252 0.00439 0.00000 0.02870 0.03022 -1.11231 D6 -3.04627 -0.00084 0.00000 0.00189 0.00092 -3.04535 D7 -1.04720 -0.00019 0.00000 -0.01128 -0.01164 -1.05884 D8 3.04627 0.00281 0.00000 0.00689 0.00761 3.05387 D9 1.14252 -0.00242 0.00000 -0.01993 -0.02169 1.12083 D10 1.57080 0.00465 0.00000 0.03091 0.03073 1.60152 D11 -1.57080 0.00567 0.00000 0.04489 0.04463 -1.52617 D12 -2.61799 -0.00129 0.00000 -0.00504 -0.00488 -2.62288 D13 0.52360 -0.00026 0.00000 0.00894 0.00901 0.53261 D14 -0.52360 -0.00304 0.00000 -0.01628 -0.01613 -0.53973 D15 2.61799 -0.00202 0.00000 -0.00230 -0.00224 2.61576 D16 2.17765 0.00134 0.00000 0.01790 0.01772 2.19537 D17 -0.96395 -0.00098 0.00000 -0.01376 -0.01384 -0.97779 D18 -1.91582 -0.00111 0.00000 0.00274 0.00212 -1.91370 D19 1.22578 -0.00343 0.00000 -0.02892 -0.02944 1.19633 D20 -0.01207 0.00305 0.00000 0.02367 0.02432 0.01225 D21 3.12952 0.00074 0.00000 -0.00798 -0.00724 3.12228 D22 3.14159 0.00185 0.00000 0.02151 0.02157 -3.12002 D23 0.00000 0.00130 0.00000 0.01556 0.01562 0.01562 D24 0.00000 0.00082 0.00000 0.00753 0.00747 0.00746 D25 -3.14159 0.00028 0.00000 0.00157 0.00151 -3.14008 D26 -3.14159 -0.00414 0.00000 -0.04822 -0.04829 3.09330 D27 0.00000 -0.00295 0.00000 -0.03532 -0.03538 -0.03539 D28 0.00000 -0.00182 0.00000 -0.01657 -0.01650 -0.01650 D29 3.14159 -0.00063 0.00000 -0.00366 -0.00360 3.13800 Item Value Threshold Converged? Maximum Force 0.075751 0.000450 NO RMS Force 0.014380 0.000300 NO Maximum Displacement 0.335141 0.001800 NO RMS Displacement 0.123666 0.001200 NO Predicted change in Energy=-2.368038D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033030 0.667739 -2.450763 2 6 0 -0.184788 -0.552760 -2.896811 3 1 0 -1.303851 1.195487 -3.350588 4 1 0 -0.459596 1.325679 -1.814542 5 6 0 -2.291094 0.235114 -1.696576 6 6 0 -2.318023 0.107598 -0.378947 7 1 0 -3.172680 0.018153 -2.268097 8 1 0 -3.207204 -0.216235 0.124706 9 1 0 -1.446410 0.321635 0.207472 10 6 0 0.442292 -1.589512 -1.970689 11 6 0 0.215792 -2.883864 -2.128353 12 1 0 1.103909 -1.257684 -1.193426 13 1 0 0.698983 -3.601934 -1.496584 14 1 0 -0.443831 -3.236214 -2.896064 15 1 0 0.631592 -0.156577 -3.496994 16 1 0 -0.789467 -1.107837 -3.604109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551802 0.000000 3 H 1.077752 2.124754 0.000000 4 H 1.080041 2.185259 1.757599 0.000000 5 C 1.529277 2.549084 2.152376 2.134861 0.000000 6 C 2.501477 3.365472 3.323056 2.645450 1.324059 7 H 2.243531 3.106239 2.459761 3.045678 1.072801 8 H 3.484463 4.286935 4.206351 3.699666 2.088072 9 H 2.712358 3.463067 3.666570 2.463827 2.084797 10 C 2.739019 1.525053 3.565018 3.055507 3.297847 11 C 3.778543 2.486974 4.521534 4.274912 4.024789 12 H 3.139213 2.249262 4.058165 3.082871 3.742680 13 H 4.705362 3.469748 5.519413 5.071959 4.868623 14 H 3.973197 2.695928 4.537201 4.688369 4.111115 15 H 2.131915 1.087960 2.365470 2.493676 3.454999 16 H 2.131245 1.083522 2.373640 3.038646 2.774362 6 7 8 9 10 6 C 0.000000 7 H 2.075410 0.000000 8 H 1.071997 2.404503 0.000000 9 H 1.072105 3.033241 1.842973 0.000000 10 C 3.610147 3.967500 4.426668 3.458911 0.000000 11 C 4.292957 4.463516 4.889726 4.300491 1.323445 12 H 3.773194 4.590413 4.626855 3.310724 1.073306 13 H 4.910404 5.356308 5.417549 4.785490 2.083389 14 H 4.585799 4.293235 5.087392 4.826530 2.086423 15 H 4.300260 4.001650 5.277938 4.274325 2.102081 16 H 3.770337 2.955078 4.532601 4.123484 2.101738 11 12 13 14 15 11 C 0.000000 12 H 2.075405 0.000000 13 H 1.071555 2.398203 0.000000 14 H 1.071743 3.034643 1.843453 0.000000 15 H 3.079637 2.596526 3.984553 3.316899 0.000000 16 H 2.518466 3.068994 3.588546 2.269533 1.713412 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 0.921605 1.102274 -0.154046 2 6 0 -0.614664 1.007022 0.043167 3 1 0 1.234399 2.014378 0.327384 4 1 0 1.174708 1.151822 -1.202842 5 6 0 1.645247 -0.093882 0.465824 6 6 0 1.920774 -1.189919 -0.224047 7 1 0 1.922874 -0.035118 1.500411 8 1 0 2.411763 -2.022870 0.238878 9 1 0 1.651594 -1.264758 -1.259108 10 6 0 -1.513799 -0.107804 -0.480765 11 6 0 -2.317511 -0.783514 0.324822 12 1 0 -1.511260 -0.325146 -1.531832 13 1 0 -2.975031 -1.533813 -0.066267 14 1 0 -2.333295 -0.584536 1.377813 15 1 0 -1.032178 1.933825 -0.344619 16 1 0 -0.793487 1.061153 1.110459 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6833132 2.1433298 1.7586884 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2367168483 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Gauchestructure1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.004483 0.000389 -0.005536 Ang= 0.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722859. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681316164 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0021 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 -0.006094641 -0.015864841 0.020908027 2 6 0.010489984 -0.006425018 -0.024389626 3 1 -0.000055304 0.003810573 -0.002093976 4 1 0.002988303 0.002079922 -0.000222112 5 6 0.009034242 0.003344589 0.010755834 6 6 -0.002633818 0.001171196 -0.015807272 7 1 0.000193304 -0.001114798 -0.003250663 8 1 0.001188730 -0.000321074 0.003356233 9 1 -0.000885891 -0.000138280 0.003937397 10 6 -0.018126104 0.002575753 0.004364609 11 6 0.005666170 0.013505058 0.004156035 12 1 0.000759817 0.003220412 0.000221804 13 1 -0.001019614 -0.003566519 -0.001449320 14 1 -0.000705079 -0.003770219 0.000694449 15 1 0.001817792 0.002648854 -0.000258794 16 1 -0.002617891 -0.001155608 -0.000922624 ------------------------------------------------------------------- Cartesian Forces: Max 0.024389626 RMS 0.007443482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038154716 RMS 0.006258014 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= -2.52D-02 DEPred=-2.37D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 5.0454D-01 9.5799D-01 Trust test= 1.06D+00 RLast= 3.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01231 0.01241 Eigenvalues --- 0.02641 0.02681 0.02681 0.02682 0.02720 Eigenvalues --- 0.04152 0.04880 0.05404 0.08974 0.11283 Eigenvalues --- 0.12735 0.14043 0.14907 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16021 0.17884 0.22002 Eigenvalues --- 0.22009 0.22787 0.28346 0.28519 0.29100 Eigenvalues --- 0.37162 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37977 Eigenvalues --- 0.53920 0.58962 RFO step: Lambda=-7.68945723D-03 EMin= 2.36535323D-03 Quartic linear search produced a step of 0.65314. Iteration 1 RMS(Cart)= 0.15796293 RMS(Int)= 0.00930943 Iteration 2 RMS(Cart)= 0.03994384 RMS(Int)= 0.00161272 Iteration 3 RMS(Cart)= 0.00042968 RMS(Int)= 0.00159650 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00159650 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00159650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93248 -0.00252 0.01457 -0.03144 -0.01687 2.91561 R2 2.03666 0.00363 0.00957 0.00497 0.01454 2.05119 R3 2.04098 0.00272 0.01239 -0.00214 0.01025 2.05124 R4 2.88991 -0.00700 -0.01324 -0.02375 -0.03698 2.85293 R5 2.88193 -0.00880 -0.01845 -0.02771 -0.04616 2.83578 R6 2.05595 0.00247 0.02217 -0.01423 0.00793 2.06388 R7 2.04756 0.00266 0.01669 -0.00727 0.00942 2.05698 R8 2.50211 -0.00849 -0.03844 0.01536 -0.02308 2.47903 R9 2.02730 0.00180 0.00346 0.00391 0.00737 2.03467 R10 2.02578 0.00069 0.00246 0.00021 0.00267 2.02845 R11 2.02598 0.00141 0.00260 0.00318 0.00577 2.03176 R12 2.50095 -0.00711 -0.03919 0.02033 -0.01887 2.48208 R13 2.02825 0.00162 0.00408 0.00246 0.00654 2.03479 R14 2.02495 0.00108 0.00192 0.00251 0.00443 2.02937 R15 2.02530 0.00118 0.00215 0.00268 0.00483 2.03013 A1 1.85720 0.00025 -0.03490 0.05601 0.02122 1.87842 A2 1.93716 -0.00101 0.01733 -0.04189 -0.02466 1.91251 A3 1.94866 0.00065 0.02483 -0.02270 0.00196 1.95062 A4 1.90386 -0.00099 -0.00443 -0.01359 -0.01778 1.88608 A5 1.92150 -0.00046 0.00710 -0.01064 -0.00328 1.91822 A6 1.89505 0.00147 -0.01018 0.03224 0.02151 1.91656 A7 2.19553 -0.03815 -0.14403 -0.10968 -0.25420 1.94133 A8 1.85702 0.00973 0.04537 -0.00620 0.03626 1.89328 A9 1.86033 0.01063 0.04754 0.00836 0.05600 1.91633 A10 1.84836 0.01266 0.03972 0.03171 0.06550 1.91386 A11 1.85211 0.01272 0.04217 0.03702 0.07723 1.92934 A12 1.81852 -0.00302 -0.01369 0.07234 0.04937 1.86790 A13 2.13500 0.00618 0.02652 0.01144 0.03794 2.17294 A14 2.06066 -0.00573 -0.02203 -0.01955 -0.04160 2.01906 A15 2.08743 -0.00046 -0.00455 0.00827 0.00371 2.09114 A16 2.11006 0.00217 0.01023 0.00733 0.01753 2.12760 A17 2.10431 0.00272 0.00648 0.01785 0.02430 2.12860 A18 2.06880 -0.00489 -0.01672 -0.02509 -0.04184 2.02696 A19 2.12017 0.00798 0.01683 0.03694 0.05344 2.17361 A20 2.07495 -0.00693 -0.01270 -0.04091 -0.05394 2.02101 A21 2.08764 -0.00106 -0.00441 0.00564 0.00089 2.08854 A22 2.10363 0.00270 0.00603 0.01840 0.02422 2.12785 A23 2.10855 0.00233 0.00924 0.01037 0.01940 2.12795 A24 2.07094 -0.00503 -0.01532 -0.02826 -0.04379 2.02714 D1 3.12738 -0.00093 -0.00928 -0.03150 -0.03988 3.08750 D2 0.95691 0.00207 0.00329 0.02087 0.02427 0.98118 D3 -0.97613 -0.00325 -0.01585 -0.06162 -0.07838 -1.05452 D4 1.05816 0.00067 0.00716 -0.02583 -0.01757 1.04059 D5 -1.11231 0.00367 0.01973 0.02654 0.04659 -1.06572 D6 -3.04535 -0.00166 0.00060 -0.05595 -0.05607 -3.10142 D7 -1.05884 -0.00096 -0.00761 -0.02213 -0.02914 -1.08798 D8 3.05387 0.00204 0.00497 0.03023 0.03502 3.08890 D9 1.12083 -0.00328 -0.01417 -0.05226 -0.06764 1.05320 D10 1.60152 0.00051 0.02007 0.04445 0.06440 1.66592 D11 -1.52617 0.00085 0.02915 0.03100 0.06001 -1.46616 D12 -2.62288 0.00093 -0.00319 0.09311 0.08999 -2.53289 D13 0.53261 0.00126 0.00589 0.07965 0.08561 0.61822 D14 -0.53973 0.00034 -0.01054 0.08989 0.07941 -0.46032 D15 2.61576 0.00068 -0.00146 0.07644 0.07503 2.69079 D16 2.19537 0.00046 0.01157 -0.02704 -0.01575 2.17962 D17 -0.97779 0.00008 -0.00904 0.03464 0.02488 -0.95291 D18 -1.91370 -0.00359 0.00138 -0.09476 -0.09571 -2.00941 D19 1.19633 -0.00397 -0.01923 -0.03308 -0.05508 1.14125 D20 0.01225 0.00350 0.01589 0.01454 0.03371 0.04596 D21 3.12228 0.00312 -0.00473 0.07623 0.07434 -3.08657 D22 -3.12002 0.00050 0.01409 -0.02131 -0.00722 -3.12724 D23 0.01562 0.00061 0.01020 -0.00404 0.00616 0.02178 D24 0.00746 0.00012 0.00488 -0.00787 -0.00300 0.00447 D25 -3.14008 0.00023 0.00099 0.00940 0.01038 -3.12970 D26 3.09330 -0.00052 -0.03154 0.08282 0.05160 -3.13828 D27 -0.03539 -0.00094 -0.02311 0.03690 0.01411 -0.02128 D28 -0.01650 -0.00004 -0.01078 0.02152 0.01042 -0.00608 D29 3.13800 -0.00045 -0.00235 -0.02441 -0.02707 3.11092 Item Value Threshold Converged? Maximum Force 0.038155 0.000450 NO RMS Force 0.006258 0.000300 NO Maximum Displacement 0.528025 0.001800 NO RMS Displacement 0.193894 0.001200 NO Predicted change in Energy=-1.013864D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968492 0.637827 -2.448224 2 6 0 -0.184837 -0.532879 -3.077348 3 1 0 -1.266257 1.303649 -3.252094 4 1 0 -0.319457 1.190581 -1.776320 5 6 0 -2.188682 0.156905 -1.700520 6 6 0 -2.226258 -0.073245 -0.409566 7 1 0 -3.068558 -0.006379 -2.299218 8 1 0 -3.114583 -0.427499 0.077872 9 1 0 -1.371592 0.088290 0.222431 10 6 0 0.332251 -1.468729 -2.024405 11 6 0 0.094114 -2.760062 -1.993887 12 1 0 0.929790 -1.018580 -1.249979 13 1 0 0.483754 -3.391046 -1.217166 14 1 0 -0.519884 -3.242070 -2.731989 15 1 0 0.651725 -0.122792 -3.647262 16 1 0 -0.820440 -1.065182 -3.782691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542876 0.000000 3 H 1.085445 2.138421 0.000000 4 H 1.085467 2.163588 1.757022 0.000000 5 C 1.509705 2.527223 2.138521 2.137343 0.000000 6 C 2.498744 3.390535 3.301121 2.664801 1.311847 7 H 2.201700 3.032909 2.423311 3.043632 1.076700 8 H 3.481635 4.306963 4.183522 3.724103 2.088420 9 H 2.756244 3.561289 3.682461 2.513372 2.090475 10 C 2.511799 1.500628 3.427613 2.749218 3.017067 11 C 3.589039 2.492397 4.466257 3.978186 3.715632 12 H 2.789793 2.194897 3.771450 2.591919 3.362978 13 H 4.456045 3.475112 5.407738 4.684987 4.468053 14 H 3.916041 2.751590 4.635855 4.538929 3.924519 15 H 2.154377 1.092158 2.422716 2.483661 3.454845 16 H 2.168631 1.088507 2.468127 3.060225 2.775071 6 7 8 9 10 6 C 0.000000 7 H 2.069958 0.000000 8 H 1.073412 2.414543 0.000000 9 H 1.075160 3.040949 1.823445 0.000000 10 C 3.331824 3.712074 4.169459 3.221127 0.000000 11 C 3.887568 4.204580 4.475352 3.895314 1.313462 12 H 3.400087 4.255848 4.297618 2.947798 1.076765 13 H 4.359379 5.024512 4.838157 4.197681 2.090428 14 H 4.283319 4.141585 4.748641 4.532693 2.090825 15 H 4.332196 3.958697 5.306086 4.371830 2.132435 16 H 3.786586 2.894095 4.535821 4.204197 2.140822 11 12 13 14 15 11 C 0.000000 12 H 2.069907 0.000000 13 H 1.073898 2.414253 0.000000 14 H 1.074300 3.040036 1.823232 0.000000 15 H 3.162242 2.574242 4.076158 3.455473 0.000000 16 H 2.628468 3.078978 3.700336 2.435806 1.753200 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 0.843080 1.110013 -0.194687 2 6 0 -0.666150 1.133223 0.124924 3 1 0 1.274493 2.029118 0.189137 4 1 0 0.986866 1.094275 -1.270474 5 6 0 1.529424 -0.080365 0.430728 6 6 0 1.760246 -1.214309 -0.187199 7 1 0 1.829410 0.040351 1.457723 8 1 0 2.240938 -2.039660 0.302642 9 1 0 1.485174 -1.368581 -1.215063 10 6 0 -1.359593 -0.072245 -0.438872 11 6 0 -2.088917 -0.908452 0.263999 12 1 0 -1.223837 -0.240261 -1.493748 13 1 0 -2.564705 -1.761084 -0.183103 14 1 0 -2.225584 -0.791293 1.323110 15 1 0 -1.097185 2.039770 -0.305413 16 1 0 -0.814115 1.190170 1.201823 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2523544 2.5350906 1.9381472 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6446743011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Gauchestructure1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.002468 0.001230 -0.008831 Ang= -1.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723343. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689536340 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0016 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 -0.002673939 0.003488079 -0.000164570 2 6 0.002710217 -0.000618661 -0.005597617 3 1 -0.000534723 0.002319330 0.002252684 4 1 0.000479597 -0.000432111 -0.000940361 5 6 -0.001540725 0.003072293 -0.005448985 6 6 -0.001409547 0.001103120 0.005556255 7 1 0.000490545 -0.001676713 0.000158102 8 1 0.000124095 -0.000569421 -0.000070792 9 1 -0.000485208 -0.000068032 -0.000336590 10 6 0.002555522 -0.003169010 -0.000794298 11 6 -0.000571422 -0.003387055 0.002291171 12 1 0.000920928 0.000317757 -0.000880650 13 1 0.000139901 0.000156818 -0.000298673 14 1 0.000662285 -0.000006382 -0.000678306 15 1 -0.002090743 -0.001020503 0.002190546 16 1 0.001223217 0.000490491 0.002762085 ------------------------------------------------------------------- Cartesian Forces: Max 0.005597617 RMS 0.002073579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008875669 RMS 0.002214701 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.22D-03 DEPred=-1.01D-02 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 4.28D-01 DXNew= 8.4853D-01 1.2825D+00 Trust test= 8.11D-01 RLast= 4.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.01260 0.01281 Eigenvalues --- 0.02678 0.02682 0.02689 0.02724 0.04055 Eigenvalues --- 0.04118 0.05270 0.05483 0.08995 0.09107 Eigenvalues --- 0.12608 0.12634 0.15464 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16023 0.19825 0.21997 Eigenvalues --- 0.22573 0.23862 0.28341 0.28551 0.30350 Eigenvalues --- 0.37140 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37249 0.38189 Eigenvalues --- 0.53957 0.59772 RFO step: Lambda=-3.13845311D-03 EMin= 2.29883385D-03 Quartic linear search produced a step of -0.11295. Iteration 1 RMS(Cart)= 0.14072078 RMS(Int)= 0.01017558 Iteration 2 RMS(Cart)= 0.02020602 RMS(Int)= 0.00024430 Iteration 3 RMS(Cart)= 0.00027126 RMS(Int)= 0.00016308 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00016308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91561 0.00872 0.00191 0.02429 0.02620 2.94181 R2 2.05119 -0.00010 -0.00164 0.00222 0.00058 2.05177 R3 2.05124 -0.00052 -0.00116 0.00074 -0.00042 2.05081 R4 2.85293 0.00162 0.00418 -0.00114 0.00304 2.85597 R5 2.83578 0.00482 0.00521 0.00692 0.01213 2.84791 R6 2.06388 -0.00313 -0.00090 -0.00528 -0.00618 2.05770 R7 2.05698 -0.00274 -0.00106 -0.00437 -0.00544 2.05154 R8 2.47903 0.00504 0.00261 0.00361 0.00622 2.48525 R9 2.03467 -0.00023 -0.00083 0.00065 -0.00018 2.03449 R10 2.02845 0.00005 -0.00030 0.00060 0.00030 2.02875 R11 2.03176 -0.00059 -0.00065 -0.00044 -0.00109 2.03067 R12 2.48208 0.00317 0.00213 0.00121 0.00334 2.48543 R13 2.03479 0.00001 -0.00074 0.00112 0.00038 2.03517 R14 2.02937 -0.00026 -0.00050 0.00012 -0.00038 2.02899 R15 2.03013 0.00009 -0.00055 0.00099 0.00044 2.03057 A1 1.87842 0.00067 -0.00240 0.00530 0.00302 1.88144 A2 1.91251 -0.00142 0.00278 -0.00157 0.00094 1.91345 A3 1.95062 0.00366 -0.00022 0.01988 0.01953 1.97015 A4 1.88608 -0.00035 0.00201 -0.01827 -0.01625 1.86983 A5 1.91822 -0.00291 0.00037 -0.02153 -0.02112 1.89709 A6 1.91656 0.00023 -0.00243 0.01459 0.01194 1.92850 A7 1.94133 0.00888 0.02871 -0.01084 0.01805 1.95938 A8 1.89328 -0.00243 -0.00410 -0.00388 -0.00763 1.88564 A9 1.91633 -0.00239 -0.00633 0.00600 -0.00038 1.91595 A10 1.91386 -0.00330 -0.00740 -0.00744 -0.01411 1.89975 A11 1.92934 -0.00275 -0.00872 0.00564 -0.00287 1.92647 A12 1.86790 0.00169 -0.00558 0.01115 0.00625 1.87415 A13 2.17294 0.00174 -0.00429 0.01370 0.00940 2.18234 A14 2.01906 -0.00051 0.00470 -0.00901 -0.00432 2.01474 A15 2.09114 -0.00123 -0.00042 -0.00475 -0.00518 2.08596 A16 2.12760 -0.00001 -0.00198 0.00330 0.00129 2.12889 A17 2.12860 0.00002 -0.00274 0.00425 0.00149 2.13009 A18 2.02696 -0.00001 0.00473 -0.00748 -0.00277 2.02419 A19 2.17361 0.00262 -0.00604 0.01904 0.01291 2.18651 A20 2.02101 -0.00188 0.00609 -0.01697 -0.01097 2.01003 A21 2.08854 -0.00073 -0.00010 -0.00188 -0.00208 2.08645 A22 2.12785 0.00007 -0.00274 0.00459 0.00178 2.12963 A23 2.12795 -0.00024 -0.00219 0.00242 0.00016 2.12810 A24 2.02714 0.00019 0.00495 -0.00657 -0.00169 2.02545 D1 3.08750 -0.00087 0.00450 -0.11383 -0.10945 2.97805 D2 0.98118 -0.00070 -0.00274 -0.09538 -0.09805 0.88313 D3 -1.05452 0.00000 0.00885 -0.10986 -0.10098 -1.15550 D4 1.04059 -0.00006 0.00198 -0.09421 -0.09231 0.94829 D5 -1.06572 0.00011 -0.00526 -0.07576 -0.08091 -1.14663 D6 -3.10142 0.00081 0.00633 -0.09023 -0.08385 3.09792 D7 -1.08798 -0.00181 0.00329 -0.12490 -0.12173 -1.20971 D8 3.08890 -0.00163 -0.00396 -0.10645 -0.11034 2.97856 D9 1.05320 -0.00094 0.00764 -0.12093 -0.11327 0.93993 D10 1.66592 0.00094 -0.00727 0.23693 0.22980 1.89572 D11 -1.46616 0.00104 -0.00678 0.24515 0.23851 -1.22765 D12 -2.53289 0.00219 -0.01016 0.24205 0.23184 -2.30105 D13 0.61822 0.00229 -0.00967 0.25027 0.24054 0.85877 D14 -0.46032 0.00013 -0.00897 0.21545 0.20639 -0.25393 D15 2.69079 0.00023 -0.00847 0.22366 0.21509 2.90588 D16 2.17962 0.00041 0.00178 0.00212 0.00392 2.18355 D17 -0.95291 -0.00011 -0.00281 -0.02327 -0.02595 -0.97886 D18 -2.00941 0.00086 0.01081 -0.01449 -0.00353 -2.01294 D19 1.14125 0.00034 0.00622 -0.03988 -0.03340 1.10785 D20 0.04596 -0.00074 -0.00381 -0.00199 -0.00613 0.03983 D21 -3.08657 -0.00126 -0.00840 -0.02738 -0.03600 -3.12257 D22 -3.12724 0.00055 0.00081 0.02001 0.02083 -3.10641 D23 0.02178 0.00007 -0.00070 0.00822 0.00752 0.02930 D24 0.00447 0.00045 0.00034 0.01147 0.01180 0.01627 D25 -3.12970 -0.00003 -0.00117 -0.00033 -0.00150 -3.13120 D26 -3.13828 -0.00048 -0.00583 -0.01747 -0.02337 3.12154 D27 -0.02128 0.00052 -0.00159 0.00508 0.00341 -0.01787 D28 -0.00608 0.00005 -0.00118 0.00877 0.00767 0.00159 D29 3.11092 0.00106 0.00306 0.03132 0.03445 -3.13781 Item Value Threshold Converged? Maximum Force 0.008876 0.000450 NO RMS Force 0.002215 0.000300 NO Maximum Displacement 0.543594 0.001800 NO RMS Displacement 0.154921 0.001200 NO Predicted change in Energy=-2.085937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949526 0.606194 -2.373309 2 6 0 -0.203251 -0.564737 -3.077177 3 1 0 -1.210585 1.337325 -3.132354 4 1 0 -0.280539 1.096715 -1.673596 5 6 0 -2.213369 0.161562 -1.673971 6 6 0 -2.369507 0.089650 -0.370117 7 1 0 -3.023368 -0.126851 -2.321886 8 1 0 -3.280368 -0.263853 0.074761 9 1 0 -1.591768 0.375947 0.313903 10 6 0 0.404210 -1.529289 -2.091365 11 6 0 0.186712 -2.826144 -2.064992 12 1 0 1.079827 -1.089492 -1.377240 13 1 0 0.662597 -3.468720 -1.348438 14 1 0 -0.476763 -3.305407 -2.761216 15 1 0 0.591265 -0.139321 -3.688277 16 1 0 -0.882977 -1.084790 -3.745090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556739 0.000000 3 H 1.085751 2.153046 0.000000 4 H 1.085243 2.176336 1.746670 0.000000 5 C 1.511314 2.556770 2.124823 2.147171 0.000000 6 C 2.509172 3.528323 3.244957 2.660268 1.315137 7 H 2.200187 2.952164 2.467155 3.072541 1.076604 8 H 3.490394 4.415189 4.139246 3.729192 2.092255 9 H 2.772471 3.783159 3.598087 2.487765 2.093798 10 C 2.544087 1.507049 3.450898 2.745780 3.144029 11 C 3.628642 2.508098 4.519533 3.969929 3.852230 12 H 2.825911 2.193500 3.770392 2.591895 3.535297 13 H 4.500469 3.488746 5.457952 4.673160 4.642855 14 H 3.959116 2.772348 4.714998 4.538733 4.027131 15 H 2.158465 1.088888 2.395037 2.519279 3.466112 16 H 2.178448 1.085629 2.519805 3.068059 2.759143 6 7 8 9 10 6 C 0.000000 7 H 2.069737 0.000000 8 H 1.073568 2.414278 0.000000 9 H 1.074582 3.041327 1.821511 0.000000 10 C 3.643784 3.710562 4.457527 3.660487 0.000000 11 C 4.231869 4.201999 4.812954 4.367553 1.315232 12 H 3.781874 4.319172 4.669184 3.484952 1.076965 13 H 4.776271 5.069717 5.276707 4.756785 2.092868 14 H 4.563579 4.096514 5.015378 4.924628 2.092704 15 H 4.452952 3.864292 5.400510 4.587873 2.125354 16 H 3.870339 2.743070 4.583959 4.371677 2.142250 11 12 13 14 15 11 C 0.000000 12 H 2.070415 0.000000 13 H 1.073695 2.415706 0.000000 14 H 1.074533 3.041158 1.822294 0.000000 15 H 3.165081 2.546058 4.069992 3.467597 0.000000 16 H 2.645615 3.075603 3.716970 2.462551 1.752292 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 0.789885 1.078526 -0.211816 2 6 0 -0.720725 1.079920 0.164339 3 1 0 1.213868 2.023534 0.113839 4 1 0 0.896902 1.035045 -1.290895 5 6 0 1.557182 -0.047560 0.441831 6 6 0 2.029093 -1.103119 -0.184811 7 1 0 1.696803 0.044333 1.505381 8 1 0 2.540972 -1.890979 0.334618 9 1 0 1.921098 -1.231671 -1.246196 10 6 0 -1.460567 -0.085965 -0.439435 11 6 0 -2.179765 -0.959007 0.231673 12 1 0 -1.387509 -0.169566 -1.510662 13 1 0 -2.701061 -1.761481 -0.255263 14 1 0 -2.281771 -0.909761 1.300219 15 1 0 -1.159623 2.005002 -0.206157 16 1 0 -0.830302 1.078777 1.244423 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5437815 2.2485621 1.8041239 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7210707967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Gauchestructure1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 -0.008265 0.003282 -0.020296 Ang= -2.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722939. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691088421 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0019 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 -0.001597949 0.001899693 -0.001958677 2 6 -0.001023594 0.001198969 0.000623348 3 1 0.000289605 0.000972544 -0.000189996 4 1 -0.000047086 -0.001507030 0.000532953 5 6 0.002641645 -0.002125957 -0.000827562 6 6 0.000006599 0.000446838 0.001446328 7 1 0.000572447 -0.001069318 -0.000392521 8 1 -0.000431694 0.000817982 -0.000478379 9 1 0.000523961 -0.000399353 -0.000438259 10 6 0.000951421 -0.000365300 -0.000010281 11 6 -0.000454746 -0.001028953 -0.000308472 12 1 -0.000258265 0.000186228 0.000262395 13 1 -0.000079701 0.000605130 0.000203831 14 1 -0.000268703 0.000298767 -0.000056267 15 1 -0.000993196 -0.000167265 0.000696037 16 1 0.000169257 0.000237026 0.000895521 ------------------------------------------------------------------- Cartesian Forces: Max 0.002641645 RMS 0.000911041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004085828 RMS 0.000871306 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 Update second derivatives using D2CorX and points 3 4 DE= -1.55D-03 DEPred=-2.09D-03 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 6.42D-01 DXNew= 1.4270D+00 1.9274D+00 Trust test= 7.44D-01 RLast= 6.42D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00237 0.00302 0.01260 0.01329 Eigenvalues --- 0.02677 0.02681 0.02705 0.02780 0.03966 Eigenvalues --- 0.04268 0.05261 0.05603 0.09202 0.09318 Eigenvalues --- 0.12739 0.12766 0.15429 0.15981 0.16000 Eigenvalues --- 0.16000 0.16013 0.16026 0.19669 0.21888 Eigenvalues --- 0.22583 0.24374 0.28164 0.28374 0.32728 Eigenvalues --- 0.37138 0.37202 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37307 0.37850 Eigenvalues --- 0.53902 0.58943 RFO step: Lambda=-8.47275138D-04 EMin= 2.06455469D-03 Quartic linear search produced a step of 0.06103. Iteration 1 RMS(Cart)= 0.08614107 RMS(Int)= 0.00484703 Iteration 2 RMS(Cart)= 0.00699833 RMS(Int)= 0.00005139 Iteration 3 RMS(Cart)= 0.00002508 RMS(Int)= 0.00004897 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94181 -0.00271 0.00160 -0.00536 -0.00376 2.93805 R2 2.05177 0.00072 0.00004 0.00221 0.00225 2.05402 R3 2.05081 -0.00037 -0.00003 -0.00054 -0.00056 2.05025 R4 2.85597 -0.00240 0.00019 -0.00800 -0.00781 2.84816 R5 2.84791 0.00021 0.00074 0.00208 0.00282 2.85073 R6 2.05770 -0.00118 -0.00038 -0.00270 -0.00308 2.05462 R7 2.05154 -0.00077 -0.00033 -0.00189 -0.00222 2.04932 R8 2.48525 0.00047 0.00038 -0.00019 0.00019 2.48544 R9 2.03449 0.00009 -0.00001 0.00025 0.00024 2.03473 R10 2.02875 -0.00010 0.00002 -0.00016 -0.00014 2.02861 R11 2.03067 -0.00001 -0.00007 -0.00012 -0.00019 2.03048 R12 2.48543 0.00025 0.00020 -0.00105 -0.00084 2.48459 R13 2.03517 0.00009 0.00002 0.00036 0.00038 2.03555 R14 2.02899 -0.00026 -0.00002 -0.00074 -0.00076 2.02823 R15 2.03057 0.00007 0.00003 0.00024 0.00027 2.03084 A1 1.88144 0.00123 0.00018 0.00961 0.00987 1.89132 A2 1.91345 0.00085 0.00006 -0.00380 -0.00396 1.90948 A3 1.97015 -0.00409 0.00119 -0.01788 -0.01679 1.95336 A4 1.86983 -0.00028 -0.00099 0.00662 0.00565 1.87548 A5 1.89709 0.00181 -0.00129 0.01548 0.01427 1.91136 A6 1.92850 0.00069 0.00073 -0.00807 -0.00754 1.92097 A7 1.95938 -0.00015 0.00110 -0.00199 -0.00091 1.95846 A8 1.88564 -0.00002 -0.00047 0.00416 0.00370 1.88934 A9 1.91595 -0.00022 -0.00002 -0.00437 -0.00442 1.91152 A10 1.89975 0.00046 -0.00086 0.00680 0.00594 1.90569 A11 1.92647 -0.00023 -0.00018 -0.00582 -0.00602 1.92046 A12 1.87415 0.00018 0.00038 0.00174 0.00214 1.87629 A13 2.18234 -0.00052 0.00057 -0.00062 -0.00006 2.18228 A14 2.01474 -0.00016 -0.00026 -0.00219 -0.00246 2.01227 A15 2.08596 0.00068 -0.00032 0.00297 0.00264 2.08860 A16 2.12889 -0.00028 0.00008 -0.00142 -0.00135 2.12754 A17 2.13009 -0.00042 0.00009 -0.00268 -0.00260 2.12749 A18 2.02419 0.00071 -0.00017 0.00414 0.00397 2.02815 A19 2.18651 -0.00069 0.00079 -0.00193 -0.00123 2.18529 A20 2.01003 0.00024 -0.00067 0.00046 -0.00029 2.00975 A21 2.08645 0.00045 -0.00013 0.00190 0.00170 2.08815 A22 2.12963 -0.00047 0.00011 -0.00301 -0.00292 2.12671 A23 2.12810 -0.00011 0.00001 -0.00057 -0.00058 2.12753 A24 2.02545 0.00058 -0.00010 0.00360 0.00348 2.02893 D1 2.97805 0.00051 -0.00668 0.02461 0.01794 2.99599 D2 0.88313 0.00004 -0.00598 0.01463 0.00866 0.89179 D3 -1.15550 -0.00005 -0.00616 0.01258 0.00643 -1.14907 D4 0.94829 -0.00029 -0.00563 0.01343 0.00782 0.95611 D5 -1.14663 -0.00076 -0.00494 0.00345 -0.00146 -1.14809 D6 3.09792 -0.00085 -0.00512 0.00139 -0.00368 3.09424 D7 -1.20971 0.00108 -0.00743 0.03940 0.03193 -1.17778 D8 2.97856 0.00061 -0.00673 0.02942 0.02264 3.00120 D9 0.93993 0.00052 -0.00691 0.02737 0.02042 0.96034 D10 1.89572 0.00002 0.01403 0.15298 0.16708 2.06280 D11 -1.22765 -0.00015 0.01456 0.14243 0.15707 -1.07057 D12 -2.30105 0.00022 0.01415 0.16428 0.17841 -2.12264 D13 0.85877 0.00005 0.01468 0.15373 0.16841 1.02717 D14 -0.25393 0.00135 0.01260 0.17689 0.18942 -0.06452 D15 2.90588 0.00118 0.01313 0.16634 0.17941 3.08529 D16 2.18355 -0.00057 0.00024 -0.05487 -0.05462 2.12892 D17 -0.97886 -0.00015 -0.00158 -0.03045 -0.03203 -1.01089 D18 -2.01294 -0.00038 -0.00022 -0.04640 -0.04661 -2.05954 D19 1.10785 0.00005 -0.00204 -0.02198 -0.02402 1.08383 D20 0.03983 -0.00002 -0.00037 -0.04359 -0.04397 -0.00414 D21 -3.12257 0.00041 -0.00220 -0.01917 -0.02138 3.13923 D22 -3.10641 -0.00087 0.00127 -0.03116 -0.02990 -3.13631 D23 0.02930 -0.00057 0.00046 -0.02253 -0.02208 0.00722 D24 0.01627 -0.00070 0.00072 -0.02026 -0.01954 -0.00327 D25 -3.13120 -0.00040 -0.00009 -0.01164 -0.01172 3.14026 D26 3.12154 0.00046 -0.00143 0.01748 0.01606 3.13759 D27 -0.01787 0.00004 0.00021 0.00721 0.00742 -0.01045 D28 0.00159 0.00002 0.00047 -0.00791 -0.00745 -0.00585 D29 -3.13781 -0.00040 0.00210 -0.01818 -0.01608 3.12929 Item Value Threshold Converged? Maximum Force 0.004086 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.421904 0.001800 NO RMS Displacement 0.085688 0.001200 NO Predicted change in Energy=-4.813647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944457 0.593679 -2.353981 2 6 0 -0.184505 -0.549668 -3.083690 3 1 0 -1.223090 1.343700 -3.089692 4 1 0 -0.280568 1.069267 -1.639716 5 6 0 -2.181205 0.090494 -1.654799 6 6 0 -2.391484 0.147980 -0.357754 7 1 0 -2.925283 -0.350113 -2.296333 8 1 0 -3.291296 -0.231079 0.088386 9 1 0 -1.673125 0.578615 0.315319 10 6 0 0.418675 -1.540042 -2.118791 11 6 0 0.162991 -2.829550 -2.097390 12 1 0 1.107578 -1.121589 -1.404227 13 1 0 0.626834 -3.487236 -1.387284 14 1 0 -0.526293 -3.283309 -2.785808 15 1 0 0.607630 -0.104931 -3.681071 16 1 0 -0.859809 -1.057428 -3.763534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554750 0.000000 3 H 1.086940 2.159522 0.000000 4 H 1.084945 2.171460 1.751026 0.000000 5 C 1.507181 2.537390 2.132469 2.137906 0.000000 6 C 2.505485 3.576059 3.202870 2.635937 1.315237 7 H 2.194935 2.858604 2.529008 3.072507 1.076732 8 H 3.486120 4.451485 4.105799 3.706983 2.091509 9 H 2.767010 3.878437 3.518804 2.449922 2.092313 10 C 2.542875 1.508542 3.457457 2.743528 3.103758 11 C 3.607046 2.508267 4.507981 3.950567 3.770650 12 H 2.838138 2.194805 3.788200 2.604276 3.513976 13 H 4.478541 3.487889 5.445949 4.652829 4.555964 14 H 3.923312 2.770983 4.689038 4.507640 3.924342 15 H 2.158286 1.087259 2.408277 2.516895 3.452762 16 H 2.172593 1.084455 2.520208 3.060874 2.740543 6 7 8 9 10 6 C 0.000000 7 H 2.071503 0.000000 8 H 1.073494 2.415578 0.000000 9 H 1.074483 3.041572 1.823618 0.000000 10 C 3.721245 3.553801 4.510975 3.845676 0.000000 11 C 4.291546 3.965428 4.843735 4.561587 1.314786 12 H 3.866568 4.201785 4.729799 3.685083 1.077169 13 H 4.835802 4.825500 5.303952 4.971903 2.090454 14 H 4.598710 3.820782 5.022185 5.083962 2.092093 15 H 4.483646 3.802511 5.424605 4.651904 2.129781 16 H 3.924077 2.630429 4.629500 4.469358 2.138368 11 12 13 14 15 11 C 0.000000 12 H 2.071195 0.000000 13 H 1.073291 2.414060 0.000000 14 H 1.074675 3.041600 1.824049 0.000000 15 H 3.182655 2.543140 4.086785 3.491327 0.000000 16 H 2.638668 3.072631 3.709534 2.453921 1.751408 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 0.769259 1.079302 -0.179565 2 6 0 -0.746329 1.078902 0.167193 3 1 0 1.200274 2.013924 0.169928 4 1 0 0.892543 1.046821 -1.256994 5 6 0 1.492787 -0.078544 0.458788 6 6 0 2.116351 -1.033162 -0.196743 7 1 0 1.470881 -0.097683 1.535127 8 1 0 2.612611 -1.838760 0.310333 9 1 0 2.159478 -1.050039 -1.270227 10 6 0 -1.473389 -0.087262 -0.455016 11 6 0 -2.156011 -0.995376 0.206813 12 1 0 -1.404618 -0.149744 -1.528170 13 1 0 -2.656859 -1.802766 -0.292412 14 1 0 -2.239060 -0.974401 1.278069 15 1 0 -1.179606 2.006533 -0.198735 16 1 0 -0.871657 1.062949 1.244264 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6098202 2.2306814 1.8021329 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8719178862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Gauchestructure1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 -0.012856 0.006001 -0.009668 Ang= -1.97 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722916. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691582420 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001210937 -0.000766662 -0.000313130 2 6 -0.000232772 0.000716750 0.000126993 3 1 -0.000247352 -0.000267324 0.000195934 4 1 0.000026270 -0.000031500 -0.000017510 5 6 -0.000059692 -0.000363340 -0.000269129 6 6 -0.000438705 0.000616021 0.000629489 7 1 -0.000007291 -0.000218562 -0.000072181 8 1 0.000098692 -0.000095641 -0.000185364 9 1 0.000202496 -0.000098917 -0.000053694 10 6 0.000013909 0.001787140 0.000599466 11 6 -0.000646299 -0.000983946 -0.000224136 12 1 0.000135069 -0.000144078 -0.000208919 13 1 -0.000029756 0.000062305 0.000096977 14 1 0.000258831 0.000053161 -0.000180171 15 1 -0.000099503 -0.000238039 0.000119898 16 1 -0.000184837 -0.000027369 -0.000244525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787140 RMS 0.000447439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001325578 RMS 0.000295246 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 4 5 DE= -4.94D-04 DEPred=-4.81D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-01 DXNew= 2.4000D+00 1.3280D+00 Trust test= 1.03D+00 RLast= 4.43D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00177 0.00243 0.00320 0.01261 0.01343 Eigenvalues --- 0.02648 0.02682 0.02719 0.02840 0.03984 Eigenvalues --- 0.04457 0.05261 0.05608 0.09088 0.09286 Eigenvalues --- 0.12672 0.12741 0.15372 0.15980 0.16000 Eigenvalues --- 0.16001 0.16005 0.16033 0.19665 0.21955 Eigenvalues --- 0.23375 0.24132 0.28360 0.28578 0.31411 Eigenvalues --- 0.37150 0.37206 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37369 0.37799 Eigenvalues --- 0.53927 0.58858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.66951132D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21577 -0.21577 Iteration 1 RMS(Cart)= 0.05946192 RMS(Int)= 0.00196925 Iteration 2 RMS(Cart)= 0.00265639 RMS(Int)= 0.00001169 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00001139 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93805 -0.00133 -0.00081 -0.00380 -0.00461 2.93344 R2 2.05402 -0.00025 0.00048 -0.00099 -0.00050 2.05351 R3 2.05025 -0.00001 -0.00012 0.00006 -0.00006 2.05018 R4 2.84816 0.00024 -0.00169 0.00197 0.00028 2.84844 R5 2.85073 -0.00056 0.00061 -0.00210 -0.00149 2.84924 R6 2.05462 -0.00024 -0.00066 -0.00069 -0.00135 2.05327 R7 2.04932 0.00028 -0.00048 0.00093 0.00045 2.04977 R8 2.48544 0.00043 0.00004 0.00109 0.00113 2.48657 R9 2.03473 0.00014 0.00005 0.00043 0.00048 2.03521 R10 2.02861 -0.00013 -0.00003 -0.00037 -0.00040 2.02821 R11 2.03048 0.00006 -0.00004 0.00017 0.00013 2.03061 R12 2.48459 0.00093 -0.00018 0.00217 0.00199 2.48658 R13 2.03555 -0.00011 0.00008 -0.00036 -0.00027 2.03528 R14 2.02823 0.00001 -0.00016 0.00011 -0.00006 2.02817 R15 2.03084 -0.00007 0.00006 -0.00023 -0.00018 2.03067 A1 1.89132 -0.00003 0.00213 -0.00187 0.00028 1.89159 A2 1.90948 0.00009 -0.00085 0.00250 0.00160 1.91108 A3 1.95336 0.00003 -0.00362 0.00264 -0.00100 1.95236 A4 1.87548 0.00007 0.00122 0.00020 0.00142 1.87691 A5 1.91136 -0.00013 0.00308 -0.00528 -0.00218 1.90918 A6 1.92097 -0.00004 -0.00163 0.00165 -0.00002 1.92095 A7 1.95846 -0.00084 -0.00020 -0.00424 -0.00445 1.95401 A8 1.88934 0.00035 0.00080 0.00255 0.00335 1.89269 A9 1.91152 0.00018 -0.00095 0.00040 -0.00057 1.91096 A10 1.90569 0.00023 0.00128 0.00058 0.00187 1.90755 A11 1.92046 0.00025 -0.00130 0.00076 -0.00055 1.91991 A12 1.87629 -0.00014 0.00046 0.00016 0.00062 1.87691 A13 2.18228 -0.00015 -0.00001 -0.00025 -0.00027 2.18201 A14 2.01227 0.00006 -0.00053 0.00030 -0.00024 2.01203 A15 2.08860 0.00009 0.00057 -0.00002 0.00054 2.08914 A16 2.12754 -0.00012 -0.00029 -0.00067 -0.00098 2.12656 A17 2.12749 -0.00009 -0.00056 -0.00030 -0.00088 2.12661 A18 2.02815 0.00021 0.00086 0.00099 0.00183 2.02999 A19 2.18529 -0.00072 -0.00026 -0.00313 -0.00342 2.18187 A20 2.00975 0.00043 -0.00006 0.00195 0.00187 2.01162 A21 2.08815 0.00029 0.00037 0.00120 0.00154 2.08969 A22 2.12671 -0.00004 -0.00063 0.00008 -0.00056 2.12615 A23 2.12753 -0.00006 -0.00012 -0.00035 -0.00049 2.12704 A24 2.02893 0.00010 0.00075 0.00032 0.00106 2.02999 D1 2.99599 0.00023 0.00387 0.04218 0.04605 3.04204 D2 0.89179 0.00023 0.00187 0.04239 0.04426 0.93605 D3 -1.14907 0.00010 0.00139 0.04054 0.04194 -1.10713 D4 0.95611 0.00011 0.00169 0.04162 0.04331 0.99942 D5 -1.14809 0.00011 -0.00031 0.04183 0.04152 -1.10657 D6 3.09424 -0.00002 -0.00079 0.03998 0.03920 3.13344 D7 -1.17778 0.00007 0.00689 0.03601 0.04288 -1.13490 D8 3.00120 0.00007 0.00489 0.03622 0.04110 3.04230 D9 0.96034 -0.00005 0.00441 0.03437 0.03877 0.99912 D10 2.06280 0.00024 0.03605 0.05835 0.09441 2.15721 D11 -1.07057 0.00018 0.03389 0.05470 0.08861 -0.98196 D12 -2.12264 0.00014 0.03850 0.05416 0.09265 -2.02998 D13 1.02717 0.00008 0.03634 0.05051 0.08685 1.11403 D14 -0.06452 0.00012 0.04087 0.05221 0.09306 0.02855 D15 3.08529 0.00007 0.03871 0.04856 0.08726 -3.11063 D16 2.12892 -0.00002 -0.01179 0.02220 0.01041 2.13934 D17 -1.01089 -0.00009 -0.00691 0.01117 0.00426 -1.00663 D18 -2.05954 0.00004 -0.01006 0.02308 0.01303 -2.04651 D19 1.08383 -0.00003 -0.00518 0.01206 0.00687 1.09070 D20 -0.00414 0.00015 -0.00949 0.02406 0.01457 0.01044 D21 3.13923 0.00008 -0.00461 0.01304 0.00842 -3.13553 D22 -3.13631 0.00007 -0.00645 0.00580 -0.00065 -3.13696 D23 0.00722 -0.00017 -0.00476 -0.00665 -0.01141 -0.00419 D24 -0.00327 0.00012 -0.00422 0.00960 0.00538 0.00212 D25 3.14026 -0.00012 -0.00253 -0.00285 -0.00538 3.13489 D26 3.13759 0.00004 0.00346 -0.00280 0.00067 3.13826 D27 -0.01045 0.00022 0.00160 0.00774 0.00934 -0.00111 D28 -0.00585 0.00012 -0.00161 0.00869 0.00708 0.00122 D29 3.12929 0.00030 -0.00347 0.01922 0.01575 -3.13814 Item Value Threshold Converged? Maximum Force 0.001326 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.266652 0.001800 NO RMS Displacement 0.059151 0.001200 NO Predicted change in Energy=-7.365495D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944562 0.583077 -2.345871 2 6 0 -0.173217 -0.545274 -3.081753 3 1 0 -1.249935 1.324220 -3.079569 4 1 0 -0.282109 1.074411 -1.641046 5 6 0 -2.162068 0.056237 -1.630219 6 6 0 -2.403994 0.200837 -0.344922 7 1 0 -2.864992 -0.475717 -2.248945 8 1 0 -3.287850 -0.199883 0.113505 9 1 0 -1.723715 0.719721 0.305189 10 6 0 0.408452 -1.550379 -2.120117 11 6 0 0.156928 -2.841878 -2.134154 12 1 0 1.079603 -1.144928 -1.381775 13 1 0 0.602782 -3.512954 -1.425097 14 1 0 -0.504356 -3.283308 -2.857044 15 1 0 0.629511 -0.093557 -3.658083 16 1 0 -0.837887 -1.041836 -3.780463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552311 0.000000 3 H 1.086673 2.157390 0.000000 4 H 1.084911 2.170454 1.751696 0.000000 5 C 1.507329 2.534620 2.130818 2.138000 0.000000 6 C 2.505963 3.608780 3.173663 2.635425 1.315836 7 H 2.195106 2.818522 2.556974 3.073064 1.076986 8 H 3.486052 4.475479 4.083100 3.706313 2.091304 9 H 2.766563 3.933908 3.470803 2.447828 2.092407 10 C 2.536384 1.507753 3.454579 2.756067 3.070634 11 C 3.603945 2.506259 4.497716 3.971552 3.745767 12 H 2.830676 2.195237 3.795516 2.616667 3.465971 13 H 4.474323 3.486231 5.437654 4.676920 4.519469 14 H 3.924795 2.767125 4.672764 4.529654 3.925007 15 H 2.158109 1.086543 2.424270 2.502726 3.453634 16 H 2.170201 1.084692 2.501850 3.060146 2.753684 6 7 8 9 10 6 C 0.000000 7 H 2.072571 0.000000 8 H 1.073282 2.415795 0.000000 9 H 1.074553 3.042234 1.824537 0.000000 10 C 3.758714 3.447744 4.524993 3.947354 0.000000 11 C 4.360939 3.839779 4.888620 4.708737 1.315839 12 H 3.875770 4.093856 4.712072 3.765814 1.077024 13 H 4.898951 4.682840 5.336736 5.130499 2.091056 14 H 4.696664 3.718193 5.106811 5.245074 2.092684 15 H 4.501761 3.787251 5.438924 4.680450 2.129914 16 H 3.974905 2.602921 4.676986 4.536555 2.137458 11 12 13 14 15 11 C 0.000000 12 H 2.072931 0.000000 13 H 1.073261 2.415943 0.000000 14 H 1.074582 3.042698 1.824545 0.000000 15 H 3.177887 2.547457 4.084019 3.478769 0.000000 16 H 2.634415 3.072637 3.705361 2.447069 1.751418 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 0.759238 1.076576 -0.154155 2 6 0 -0.761146 1.076410 0.159057 3 1 0 1.189162 1.995570 0.235039 4 1 0 0.907535 1.075755 -1.228883 5 6 0 1.460082 -0.105359 0.465432 6 6 0 2.176278 -0.989866 -0.194975 7 1 0 1.342065 -0.203070 1.531463 8 1 0 2.650932 -1.816373 0.298506 9 1 0 2.311645 -0.929093 -1.259234 10 6 0 -1.465574 -0.100551 -0.466934 11 6 0 -2.167488 -0.997832 0.191576 12 1 0 -1.368176 -0.178570 -1.536704 13 1 0 -2.651275 -1.815555 -0.307592 14 1 0 -2.289765 -0.951459 1.258171 15 1 0 -1.191187 1.997636 -0.224325 16 1 0 -0.909283 1.068889 1.233559 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7041521 2.2022919 1.7912584 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8361641440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Gauchestructure1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.005911 0.005648 -0.004097 Ang= -1.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691654663 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000689492 -0.000490313 -0.000433478 2 6 -0.000384764 0.000382448 0.000395289 3 1 -0.000094771 0.000131005 -0.000057847 4 1 -0.000097753 0.000120412 -0.000024673 5 6 -0.000494861 -0.000065562 0.000515130 6 6 0.000265891 -0.000364856 -0.000211947 7 1 0.000018371 0.000064183 0.000087211 8 1 -0.000132819 0.000239520 -0.000058343 9 1 -0.000033254 0.000064632 0.000013121 10 6 0.000414628 -0.000366916 -0.000096355 11 6 0.000400222 0.000247563 -0.000198027 12 1 -0.000350519 -0.000102010 0.000194796 13 1 -0.000051440 -0.000030408 0.000036865 14 1 -0.000217838 0.000065326 0.000180960 15 1 0.000110880 0.000119783 -0.000154233 16 1 -0.000041464 -0.000014808 -0.000188470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689492 RMS 0.000257902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500382 RMS 0.000152486 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 5 6 DE= -7.22D-05 DEPred=-7.37D-05 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 2.4000D+00 7.7350D-01 Trust test= 9.81D-01 RLast= 2.58D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00144 0.00253 0.00321 0.01254 0.01388 Eigenvalues --- 0.02670 0.02685 0.02712 0.03216 0.04031 Eigenvalues --- 0.04543 0.05261 0.05633 0.09064 0.09253 Eigenvalues --- 0.12662 0.12755 0.15338 0.15995 0.15997 Eigenvalues --- 0.16001 0.16013 0.16032 0.19662 0.21936 Eigenvalues --- 0.23041 0.24474 0.27966 0.28586 0.31791 Eigenvalues --- 0.37156 0.37194 0.37212 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37253 0.37442 0.37852 Eigenvalues --- 0.53921 0.59548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.72033260D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94257 0.08808 -0.03065 Iteration 1 RMS(Cart)= 0.01830047 RMS(Int)= 0.00014296 Iteration 2 RMS(Cart)= 0.00018450 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93344 -0.00036 0.00015 -0.00185 -0.00170 2.93174 R2 2.05351 0.00016 0.00010 0.00012 0.00022 2.05374 R3 2.05018 -0.00002 -0.00001 -0.00008 -0.00009 2.05009 R4 2.84844 0.00049 -0.00026 0.00220 0.00195 2.85039 R5 2.84924 0.00027 0.00017 0.00065 0.00082 2.85006 R6 2.05327 0.00021 -0.00002 0.00036 0.00035 2.05362 R7 2.04977 0.00015 -0.00009 0.00055 0.00045 2.05023 R8 2.48657 -0.00028 -0.00006 -0.00016 -0.00021 2.48636 R9 2.03521 -0.00009 -0.00002 -0.00017 -0.00019 2.03501 R10 2.02821 0.00000 0.00002 -0.00010 -0.00008 2.02813 R11 2.03061 0.00002 -0.00001 0.00006 0.00005 2.03066 R12 2.48658 -0.00030 -0.00014 0.00001 -0.00013 2.48644 R13 2.03528 -0.00012 0.00003 -0.00041 -0.00038 2.03490 R14 2.02817 0.00002 -0.00002 0.00006 0.00004 2.02821 R15 2.03067 -0.00001 0.00002 -0.00010 -0.00009 2.03058 A1 1.89159 -0.00010 0.00029 -0.00065 -0.00036 1.89123 A2 1.91108 -0.00005 -0.00021 0.00116 0.00094 1.91202 A3 1.95236 0.00050 -0.00046 0.00317 0.00271 1.95507 A4 1.87691 0.00002 0.00009 -0.00111 -0.00102 1.87588 A5 1.90918 -0.00017 0.00056 -0.00214 -0.00157 1.90761 A6 1.92095 -0.00021 -0.00023 -0.00061 -0.00085 1.92010 A7 1.95401 0.00017 0.00023 0.00100 0.00122 1.95524 A8 1.89269 -0.00013 -0.00008 -0.00074 -0.00082 1.89187 A9 1.91096 0.00001 -0.00010 0.00045 0.00035 1.91131 A10 1.90755 0.00002 0.00007 0.00001 0.00009 1.90764 A11 1.91991 -0.00005 -0.00015 0.00025 0.00010 1.92000 A12 1.87691 -0.00002 0.00003 -0.00107 -0.00104 1.87587 A13 2.18201 -0.00005 0.00001 -0.00036 -0.00035 2.18165 A14 2.01203 0.00007 -0.00006 0.00060 0.00054 2.01257 A15 2.08914 -0.00003 0.00005 -0.00023 -0.00019 2.08896 A16 2.12656 -0.00002 0.00002 -0.00029 -0.00028 2.12627 A17 2.12661 0.00003 -0.00003 0.00005 0.00001 2.12662 A18 2.02999 -0.00001 0.00002 0.00030 0.00031 2.03029 A19 2.18187 -0.00005 0.00016 -0.00106 -0.00091 2.18096 A20 2.01162 0.00015 -0.00012 0.00144 0.00131 2.01293 A21 2.08969 -0.00010 -0.00004 -0.00035 -0.00040 2.08929 A22 2.12615 0.00006 -0.00006 0.00028 0.00021 2.12637 A23 2.12704 -0.00005 0.00001 -0.00043 -0.00043 2.12662 A24 2.02999 -0.00001 0.00005 0.00016 0.00020 2.03018 D1 3.04204 -0.00001 -0.00209 0.01640 0.01430 3.05634 D2 0.93605 -0.00005 -0.00228 0.01625 0.01397 0.95002 D3 -1.10713 0.00005 -0.00221 0.01770 0.01549 -1.09164 D4 0.99942 0.00005 -0.00225 0.01746 0.01521 1.01463 D5 -1.10657 0.00002 -0.00243 0.01731 0.01488 -1.09169 D6 3.13344 0.00011 -0.00236 0.01876 0.01640 -3.13335 D7 -1.13490 0.00002 -0.00148 0.01528 0.01380 -1.12110 D8 3.04230 -0.00002 -0.00167 0.01513 0.01347 3.05576 D9 0.99912 0.00008 -0.00160 0.01659 0.01499 1.01410 D10 2.15721 0.00005 -0.00030 0.01575 0.01545 2.17267 D11 -0.98196 -0.00003 -0.00028 0.00902 0.00875 -0.97322 D12 -2.02998 0.00013 0.00015 0.01553 0.01568 -2.01430 D13 1.11403 0.00005 0.00017 0.00880 0.00897 1.12300 D14 0.02855 -0.00008 0.00046 0.01254 0.01299 0.04154 D15 -3.11063 -0.00017 0.00049 0.00580 0.00629 -3.10434 D16 2.13934 0.00002 -0.00227 0.01742 0.01515 2.15448 D17 -1.00663 0.00016 -0.00123 0.02476 0.02354 -0.98309 D18 -2.04651 -0.00003 -0.00218 0.01714 0.01496 -2.03155 D19 1.09070 0.00011 -0.00113 0.02448 0.02335 1.11406 D20 0.01044 -0.00007 -0.00218 0.01599 0.01380 0.02424 D21 -3.13553 0.00006 -0.00114 0.02333 0.02219 -3.11334 D22 -3.13696 -0.00028 -0.00088 -0.01014 -0.01102 3.13521 D23 -0.00419 0.00002 -0.00002 -0.00237 -0.00239 -0.00658 D24 0.00212 -0.00020 -0.00091 -0.00313 -0.00404 -0.00192 D25 3.13489 0.00010 -0.00005 0.00464 0.00459 3.13947 D26 3.13826 0.00012 0.00045 0.00596 0.00641 -3.13852 D27 -0.00111 -0.00018 -0.00031 -0.00202 -0.00233 -0.00343 D28 0.00122 -0.00002 -0.00063 -0.00169 -0.00232 -0.00110 D29 -3.13814 -0.00032 -0.00140 -0.00967 -0.01106 3.13398 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.060424 0.001800 NO RMS Displacement 0.018280 0.001200 NO Predicted change in Energy=-1.291427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946656 0.579005 -2.345606 2 6 0 -0.171367 -0.546534 -3.079746 3 1 0 -1.259856 1.315001 -3.081356 4 1 0 -0.285092 1.078761 -1.645959 5 6 0 -2.159749 0.050544 -1.621530 6 6 0 -2.404549 0.215328 -0.339326 7 1 0 -2.859171 -0.494873 -2.232273 8 1 0 -3.289170 -0.178819 0.123203 9 1 0 -1.729828 0.751696 0.302374 10 6 0 0.405060 -1.555936 -2.118772 11 6 0 0.165571 -2.849340 -2.150441 12 1 0 1.054318 -1.151845 -1.360671 13 1 0 0.601622 -3.523392 -1.438084 14 1 0 -0.481914 -3.288184 -2.887197 15 1 0 0.634665 -0.092250 -3.649759 16 1 0 -0.831291 -1.040376 -3.785223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551409 0.000000 3 H 1.086790 2.156414 0.000000 4 H 1.084863 2.170313 1.751096 0.000000 5 C 1.508361 2.537038 2.130669 2.138262 0.000000 6 C 2.506565 3.616273 3.168332 2.635318 1.315723 7 H 2.196308 2.818718 2.560155 3.073429 1.076883 8 H 3.486644 4.484952 4.076618 3.706201 2.091003 9 H 2.766763 3.943721 3.462342 2.447495 2.092331 10 C 2.537038 1.508188 3.455545 2.764325 3.066965 11 C 3.609527 2.506003 4.498908 3.985922 3.754489 12 H 2.823090 2.196343 3.794929 2.617444 3.441514 13 H 4.477769 3.486294 5.438335 4.691406 4.520160 14 H 3.932487 2.765892 4.672494 4.544185 3.945142 15 H 2.156843 1.086727 2.427478 2.496484 3.455843 16 H 2.169839 1.084933 2.495375 3.060315 2.763418 6 7 8 9 10 6 C 0.000000 7 H 2.072273 0.000000 8 H 1.073239 2.415173 0.000000 9 H 1.074578 3.042003 1.824694 0.000000 10 C 3.767984 3.434231 4.535443 3.967979 0.000000 11 C 4.390654 3.833963 4.923046 4.751452 1.315770 12 H 3.856951 4.062844 4.691967 3.760406 1.076821 13 H 4.921622 4.666878 5.363027 5.171192 2.091137 14 H 4.739490 3.725971 5.158619 5.296345 2.092339 15 H 4.504485 3.791867 5.444191 4.682138 2.130497 16 H 3.990757 2.611805 4.696727 4.552729 2.138089 11 12 13 14 15 11 C 0.000000 12 H 2.072462 0.000000 13 H 1.073284 2.415608 0.000000 14 H 1.074537 3.042078 1.824637 0.000000 15 H 3.173254 2.557103 4.082319 3.470193 0.000000 16 H 2.634121 3.073500 3.705087 2.445640 1.751091 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 0.758600 1.074437 -0.148837 2 6 0 -0.763198 1.074604 0.152831 3 1 0 1.186735 1.990270 0.249989 4 1 0 0.915934 1.081621 -1.222207 5 6 0 1.457090 -0.111968 0.467366 6 6 0 2.191346 -0.981823 -0.192441 7 1 0 1.326131 -0.222219 1.530556 8 1 0 2.671089 -1.806181 0.299617 9 1 0 2.343550 -0.906132 -1.253489 10 6 0 -1.463311 -0.107476 -0.469391 11 6 0 -2.182637 -0.990313 0.189715 12 1 0 -1.340646 -0.207299 -1.534535 13 1 0 -2.657771 -1.815984 -0.304707 14 1 0 -2.321916 -0.927749 1.253349 15 1 0 -1.190683 1.993064 -0.240438 16 1 0 -0.919763 1.075847 1.226406 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446486 2.1860644 1.7835278 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7258177793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Gauchestructure1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000348 0.001561 -0.000283 Ang= 0.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691664296 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200252 -0.000467520 -0.000060105 2 6 -0.000025940 0.000183666 0.000086263 3 1 -0.000069441 0.000090138 -0.000049066 4 1 -0.000009412 0.000033435 0.000043888 5 6 -0.000190258 0.000230277 0.000004884 6 6 0.000030283 0.000151057 -0.000185259 7 1 0.000083936 -0.000057629 0.000022248 8 1 0.000036822 -0.000078465 0.000062797 9 1 0.000023086 -0.000087456 0.000064155 10 6 -0.000346955 -0.000152318 0.000206110 11 6 -0.000084278 0.000207864 0.000159067 12 1 0.000077097 -0.000001171 -0.000069732 13 1 0.000121482 -0.000042641 -0.000121188 14 1 0.000042260 -0.000057190 -0.000050665 15 1 0.000069769 0.000091722 -0.000110149 16 1 0.000041295 -0.000043769 -0.000003251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467520 RMS 0.000132677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233310 RMS 0.000069645 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -9.63D-06 DEPred=-1.29D-05 R= 7.46D-01 TightC=F SS= 1.41D+00 RLast= 7.36D-02 DXNew= 2.4000D+00 2.2065D-01 Trust test= 7.46D-01 RLast= 7.36D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00247 0.00309 0.01272 0.01572 Eigenvalues --- 0.02654 0.02683 0.02782 0.03922 0.04115 Eigenvalues --- 0.04613 0.05261 0.05608 0.08999 0.09271 Eigenvalues --- 0.12707 0.12755 0.15459 0.15961 0.16000 Eigenvalues --- 0.16003 0.16009 0.16040 0.19681 0.21665 Eigenvalues --- 0.22633 0.24271 0.27374 0.28571 0.31973 Eigenvalues --- 0.37160 0.37190 0.37209 0.37230 0.37230 Eigenvalues --- 0.37230 0.37239 0.37250 0.37491 0.37772 Eigenvalues --- 0.53926 0.59414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.14167744D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82979 0.20500 -0.07267 0.03789 Iteration 1 RMS(Cart)= 0.00445489 RMS(Int)= 0.00001039 Iteration 2 RMS(Cart)= 0.00001762 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93174 -0.00023 0.00027 -0.00130 -0.00103 2.93071 R2 2.05374 0.00011 -0.00014 0.00043 0.00029 2.05403 R3 2.05009 0.00004 0.00003 -0.00001 0.00003 2.05012 R4 2.85039 -0.00006 -0.00003 0.00015 0.00012 2.85051 R5 2.85006 0.00004 -0.00030 0.00057 0.00027 2.85034 R6 2.05362 0.00015 0.00001 0.00034 0.00035 2.05397 R7 2.05023 0.00000 0.00002 -0.00002 0.00000 2.05023 R8 2.48636 -0.00008 0.00007 -0.00014 -0.00007 2.48628 R9 2.03501 -0.00004 0.00004 -0.00018 -0.00014 2.03488 R10 2.02813 0.00003 0.00001 0.00004 0.00005 2.02817 R11 2.03066 0.00001 0.00000 0.00002 0.00002 2.03068 R12 2.48644 -0.00012 0.00012 -0.00026 -0.00014 2.48631 R13 2.03490 0.00000 0.00004 -0.00011 -0.00007 2.03482 R14 2.02821 0.00000 0.00002 -0.00002 0.00000 2.02821 R15 2.03058 0.00003 0.00000 0.00006 0.00006 2.03064 A1 1.89123 0.00002 -0.00030 0.00088 0.00057 1.89180 A2 1.91202 -0.00002 0.00005 -0.00016 -0.00011 1.91192 A3 1.95507 0.00012 0.00014 0.00057 0.00071 1.95578 A4 1.87588 0.00001 0.00001 -0.00026 -0.00025 1.87563 A5 1.90761 -0.00006 -0.00035 0.00004 -0.00031 1.90730 A6 1.92010 -0.00006 0.00043 -0.00106 -0.00063 1.91947 A7 1.95524 -0.00007 -0.00033 0.00071 0.00038 1.95562 A8 1.89187 -0.00003 0.00012 -0.00065 -0.00053 1.89134 A9 1.91131 0.00008 0.00009 0.00021 0.00030 1.91160 A10 1.90764 0.00008 -0.00017 0.00064 0.00047 1.90811 A11 1.92000 -0.00004 0.00019 -0.00062 -0.00042 1.91958 A12 1.87587 -0.00002 0.00012 -0.00034 -0.00022 1.87565 A13 2.18165 -0.00007 0.00005 -0.00048 -0.00043 2.18123 A14 2.01257 0.00001 -0.00001 0.00018 0.00017 2.01274 A15 2.08896 0.00006 -0.00005 0.00031 0.00026 2.08922 A16 2.12627 0.00002 0.00007 -0.00004 0.00002 2.12630 A17 2.12662 0.00004 0.00007 0.00017 0.00023 2.12685 A18 2.03029 -0.00006 -0.00014 -0.00012 -0.00026 2.03003 A19 2.18096 0.00006 0.00008 0.00004 0.00013 2.18109 A20 2.01293 -0.00004 -0.00015 0.00015 0.00000 2.01293 A21 2.08929 -0.00002 0.00006 -0.00018 -0.00012 2.08917 A22 2.12637 0.00001 0.00005 0.00006 0.00012 2.12649 A23 2.12662 0.00003 0.00008 0.00001 0.00009 2.12671 A24 2.03018 -0.00005 -0.00013 -0.00007 -0.00020 2.02999 D1 3.05634 0.00003 -0.00151 0.00421 0.00270 3.05904 D2 0.95002 -0.00001 -0.00117 0.00340 0.00223 0.95225 D3 -1.09164 -0.00001 -0.00142 0.00405 0.00263 -1.08901 D4 1.01463 0.00002 -0.00138 0.00412 0.00274 1.01737 D5 -1.09169 -0.00001 -0.00103 0.00330 0.00227 -1.08942 D6 -3.13335 -0.00002 -0.00129 0.00396 0.00267 -3.13068 D7 -1.12110 0.00003 -0.00207 0.00520 0.00314 -1.11797 D8 3.05576 0.00000 -0.00172 0.00439 0.00267 3.05843 D9 1.01410 0.00000 -0.00198 0.00504 0.00307 1.01717 D10 2.17267 -0.00007 -0.00568 -0.00163 -0.00730 2.16536 D11 -0.97322 0.00001 -0.00436 0.00130 -0.00307 -0.97628 D12 -2.01430 -0.00002 -0.00621 -0.00014 -0.00634 -2.02065 D13 1.12300 0.00007 -0.00489 0.00278 -0.00210 1.12090 D14 0.04154 -0.00008 -0.00615 -0.00106 -0.00721 0.03434 D15 -3.10434 0.00000 -0.00483 0.00186 -0.00297 -3.10731 D16 2.15448 0.00008 -0.00015 0.00758 0.00744 2.16192 D17 -0.98309 -0.00003 -0.00264 0.00488 0.00224 -0.98086 D18 -2.03155 0.00006 -0.00033 0.00766 0.00733 -2.02422 D19 1.11406 -0.00006 -0.00283 0.00496 0.00213 1.11618 D20 0.02424 0.00005 -0.00018 0.00727 0.00709 0.03133 D21 -3.11334 -0.00006 -0.00267 0.00457 0.00189 -3.11145 D22 3.13521 0.00013 0.00299 0.00006 0.00304 3.13825 D23 -0.00658 -0.00004 0.00085 -0.00086 -0.00001 -0.00660 D24 -0.00192 0.00004 0.00161 -0.00298 -0.00137 -0.00329 D25 3.13947 -0.00013 -0.00052 -0.00390 -0.00442 3.13505 D26 -3.13852 -0.00021 -0.00168 -0.00507 -0.00674 3.13793 D27 -0.00343 0.00000 0.00044 -0.00291 -0.00247 -0.00590 D28 -0.00110 -0.00009 0.00092 -0.00226 -0.00133 -0.00243 D29 3.13398 0.00012 0.00304 -0.00010 0.00294 3.13692 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.014292 0.001800 NO RMS Displacement 0.004453 0.001200 NO Predicted change in Energy=-2.786881D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948062 0.579818 -2.347702 2 6 0 -0.172220 -0.546948 -3.078214 3 1 0 -1.261139 1.314390 -3.085152 4 1 0 -0.287058 1.081383 -1.648799 5 6 0 -2.161564 0.053743 -1.622443 6 6 0 -2.402485 0.216081 -0.339233 7 1 0 -2.862359 -0.490879 -2.232192 8 1 0 -3.286078 -0.178321 0.125100 9 1 0 -1.724268 0.748186 0.302351 10 6 0 0.400755 -1.556304 -2.114902 11 6 0 0.166427 -2.850465 -2.150892 12 1 0 1.046756 -1.152040 -1.354169 13 1 0 0.604454 -3.525147 -1.440350 14 1 0 -0.475613 -3.290110 -2.891969 15 1 0 0.635547 -0.093497 -3.646785 16 1 0 -0.830499 -1.041103 -3.785012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550864 0.000000 3 H 1.086944 2.156472 0.000000 4 H 1.084877 2.169764 1.751067 0.000000 5 C 1.508424 2.537240 2.130614 2.137875 0.000000 6 C 2.506311 3.613628 3.170020 2.634149 1.315684 7 H 2.196422 2.820593 2.559384 3.073195 1.076811 8 H 3.486522 4.482546 4.078515 3.705089 2.091002 9 H 2.766518 3.938838 3.465581 2.446135 2.092441 10 C 2.537030 1.508334 3.456033 2.765453 3.065982 11 C 3.612154 2.506152 4.500756 3.989633 3.759417 12 H 2.822364 2.196445 3.795518 2.618023 3.437906 13 H 4.481555 3.486473 5.441225 4.696633 4.526860 14 H 3.936467 2.766166 4.675018 4.548733 3.954172 15 H 2.156105 1.086912 2.427961 2.494693 3.455932 16 H 2.169578 1.084935 2.494715 3.060013 2.765344 6 7 8 9 10 6 C 0.000000 7 H 2.072334 0.000000 8 H 1.073263 2.415379 0.000000 9 H 1.074590 3.042111 1.824577 0.000000 10 C 3.761981 3.434647 4.528706 3.958473 0.000000 11 C 4.391482 3.840286 4.923442 4.747991 1.315696 12 H 3.846961 4.060694 4.680792 3.746130 1.076783 13 H 4.924523 4.674676 5.365456 5.169268 2.091138 14 H 4.745805 3.737319 5.165718 5.298174 2.092352 15 H 4.501708 3.793987 5.441824 4.676840 2.131102 16 H 3.990620 2.615809 4.697152 4.550485 2.137916 11 12 13 14 15 11 C 0.000000 12 H 2.072292 0.000000 13 H 1.073282 2.415511 0.000000 14 H 1.074568 3.042002 1.824551 0.000000 15 H 3.171536 2.558455 4.079895 3.467385 0.000000 16 H 2.634008 3.073335 3.704998 2.445711 1.751101 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 0.760403 1.074649 -0.149102 2 6 0 -0.761352 1.074683 0.149964 3 1 0 1.188244 1.990960 0.249360 4 1 0 0.919381 1.080842 -1.222249 5 6 0 1.459078 -0.110972 0.468554 6 6 0 2.188342 -0.984666 -0.191640 7 1 0 1.329399 -0.219310 1.532023 8 1 0 2.666419 -1.809916 0.300599 9 1 0 2.335832 -0.913214 -1.253660 10 6 0 -1.460062 -0.110159 -0.468926 11 6 0 -2.186433 -0.986446 0.191045 12 1 0 -1.334046 -0.215093 -1.533149 13 1 0 -2.665108 -1.810984 -0.301848 14 1 0 -2.331573 -0.917361 1.253522 15 1 0 -1.188399 1.991895 -0.247191 16 1 0 -0.920002 1.079650 1.223225 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7460234 2.1859590 1.7835411 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7307885008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Gauchestructure1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001016 0.000115 0.000639 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=4722959. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691666689 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049367 -0.000056425 0.000057202 2 6 -0.000154361 0.000055037 0.000050845 3 1 0.000018358 0.000008746 -0.000017551 4 1 0.000016595 0.000036324 0.000034369 5 6 0.000093150 -0.000062166 0.000015748 6 6 0.000025820 -0.000010746 -0.000063495 7 1 -0.000040984 0.000063669 -0.000027361 8 1 0.000009816 -0.000022036 0.000034660 9 1 -0.000037034 0.000039980 0.000000592 10 6 0.000037669 -0.000034188 -0.000069813 11 6 0.000047932 0.000065330 -0.000038912 12 1 0.000004854 0.000033959 0.000018403 13 1 -0.000041095 0.000001308 0.000022212 14 1 -0.000008314 -0.000028833 0.000000474 15 1 0.000055410 -0.000056651 -0.000003185 16 1 0.000021551 -0.000033308 -0.000014189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154361 RMS 0.000045387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063038 RMS 0.000025864 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.39D-06 DEPred=-2.79D-06 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 2.4000D+00 6.7274D-02 Trust test= 8.59D-01 RLast= 2.24D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00218 0.00314 0.01276 0.01627 Eigenvalues --- 0.02672 0.02693 0.03089 0.03887 0.04423 Eigenvalues --- 0.04660 0.05255 0.05596 0.08936 0.09459 Eigenvalues --- 0.12731 0.12912 0.15378 0.15956 0.16001 Eigenvalues --- 0.16009 0.16026 0.16054 0.19690 0.21479 Eigenvalues --- 0.22693 0.24233 0.27479 0.28650 0.31914 Eigenvalues --- 0.37120 0.37205 0.37224 0.37230 0.37230 Eigenvalues --- 0.37234 0.37239 0.37286 0.37374 0.37689 Eigenvalues --- 0.53925 0.59014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.38670808D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.77115 0.19247 0.02866 -0.00806 0.01579 Iteration 1 RMS(Cart)= 0.00198278 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93071 0.00000 0.00039 -0.00042 -0.00003 2.93068 R2 2.05403 0.00001 -0.00011 0.00016 0.00005 2.05408 R3 2.05012 0.00005 0.00001 0.00011 0.00012 2.05024 R4 2.85051 -0.00006 0.00002 -0.00026 -0.00024 2.85027 R5 2.85034 -0.00005 -0.00013 -0.00005 -0.00018 2.85016 R6 2.05397 0.00002 -0.00003 0.00012 0.00009 2.05405 R7 2.05023 0.00001 0.00001 0.00001 0.00002 2.05025 R8 2.48628 -0.00003 0.00001 -0.00009 -0.00007 2.48621 R9 2.03488 0.00001 0.00003 -0.00001 0.00002 2.03489 R10 2.02817 0.00002 0.00000 0.00004 0.00004 2.02822 R11 2.03068 0.00000 -0.00001 0.00000 0.00000 2.03068 R12 2.48631 -0.00004 0.00003 -0.00013 -0.00009 2.48621 R13 2.03482 0.00003 0.00003 0.00004 0.00007 2.03489 R14 2.02821 0.00000 0.00001 -0.00002 0.00000 2.02821 R15 2.03064 0.00002 -0.00001 0.00006 0.00004 2.03068 A1 1.89180 -0.00001 -0.00028 0.00022 -0.00006 1.89174 A2 1.91192 0.00003 0.00004 0.00005 0.00010 1.91201 A3 1.95578 -0.00004 0.00001 -0.00016 -0.00015 1.95563 A4 1.87563 -0.00001 0.00000 -0.00004 -0.00004 1.87559 A5 1.90730 0.00002 -0.00008 0.00022 0.00014 1.90743 A6 1.91947 0.00001 0.00029 -0.00028 0.00002 1.91949 A7 1.95562 -0.00002 -0.00008 -0.00010 -0.00019 1.95543 A8 1.89134 0.00005 0.00007 0.00022 0.00028 1.89162 A9 1.91160 0.00004 -0.00001 0.00046 0.00046 1.91206 A10 1.90811 -0.00005 -0.00022 -0.00029 -0.00051 1.90760 A11 1.91958 0.00000 0.00019 -0.00018 0.00001 1.91959 A12 1.87565 -0.00001 0.00005 -0.00010 -0.00005 1.87560 A13 2.18123 -0.00001 0.00011 -0.00015 -0.00003 2.18119 A14 2.01274 0.00000 -0.00002 -0.00002 -0.00004 2.01270 A15 2.08922 0.00001 -0.00010 0.00017 0.00007 2.08929 A16 2.12630 0.00002 0.00003 0.00010 0.00014 2.12644 A17 2.12685 0.00001 -0.00001 0.00007 0.00006 2.12691 A18 2.03003 -0.00003 -0.00003 -0.00017 -0.00020 2.02983 A19 2.18109 0.00001 0.00005 0.00005 0.00010 2.18119 A20 2.01293 -0.00003 -0.00006 -0.00014 -0.00020 2.01273 A21 2.08917 0.00002 0.00000 0.00009 0.00009 2.08926 A22 2.12649 -0.00001 0.00002 -0.00003 -0.00001 2.12648 A23 2.12671 0.00003 0.00001 0.00016 0.00017 2.12688 A24 2.02999 -0.00002 -0.00003 -0.00013 -0.00016 2.02983 D1 3.05904 -0.00002 -0.00178 -0.00054 -0.00231 3.05672 D2 0.95225 0.00002 -0.00150 -0.00025 -0.00175 0.95050 D3 -1.08901 -0.00002 -0.00159 -0.00051 -0.00210 -1.09111 D4 1.01737 -0.00002 -0.00164 -0.00065 -0.00229 1.01508 D5 -1.08942 0.00002 -0.00136 -0.00036 -0.00172 -1.09114 D6 -3.13068 -0.00001 -0.00145 -0.00062 -0.00207 -3.13275 D7 -1.11797 -0.00002 -0.00206 -0.00022 -0.00228 -1.12024 D8 3.05843 0.00002 -0.00178 0.00007 -0.00171 3.05672 D9 1.01717 -0.00001 -0.00187 -0.00019 -0.00206 1.01511 D10 2.16536 0.00002 -0.00226 0.00010 -0.00216 2.16320 D11 -0.97628 -0.00001 -0.00278 -0.00026 -0.00304 -0.97932 D12 -2.02065 0.00000 -0.00265 0.00042 -0.00223 -2.02288 D13 1.12090 -0.00002 -0.00317 0.00006 -0.00312 1.11778 D14 0.03434 0.00001 -0.00253 0.00034 -0.00219 0.03214 D15 -3.10731 -0.00002 -0.00306 -0.00002 -0.00308 -3.11038 D16 2.16192 0.00000 -0.00147 0.00264 0.00117 2.16309 D17 -0.98086 0.00002 -0.00090 0.00253 0.00163 -0.97922 D18 -2.02422 0.00002 -0.00159 0.00264 0.00106 -2.02316 D19 1.11618 0.00004 -0.00101 0.00253 0.00152 1.11771 D20 0.03133 -0.00003 -0.00154 0.00225 0.00070 0.03203 D21 -3.11145 -0.00001 -0.00097 0.00214 0.00117 -3.11028 D22 3.13825 0.00001 0.00018 0.00042 0.00060 3.13885 D23 -0.00660 0.00003 0.00053 0.00016 0.00068 -0.00591 D24 -0.00329 0.00004 0.00073 0.00079 0.00152 -0.00177 D25 3.13505 0.00006 0.00107 0.00053 0.00160 3.13665 D26 3.13793 0.00005 0.00105 -0.00006 0.00099 3.13892 D27 -0.00590 0.00001 0.00046 -0.00014 0.00032 -0.00558 D28 -0.00243 0.00003 0.00045 0.00005 0.00051 -0.00193 D29 3.13692 -0.00001 -0.00014 -0.00003 -0.00016 3.13676 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.008982 0.001800 NO RMS Displacement 0.001983 0.001200 NO Predicted change in Energy=-3.385316D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947879 0.579991 -2.347636 2 6 0 -0.173142 -0.547367 -3.078374 3 1 0 -1.259752 1.315276 -3.084924 4 1 0 -0.286565 1.080528 -1.648196 5 6 0 -2.162124 0.054887 -1.623178 6 6 0 -2.402180 0.214839 -0.339546 7 1 0 -2.864698 -0.486126 -2.234107 8 1 0 -3.286136 -0.179147 0.124499 9 1 0 -1.722918 0.744574 0.302890 10 6 0 0.400803 -1.555932 -2.114958 11 6 0 0.167326 -2.850215 -2.150226 12 1 0 1.046513 -1.150713 -1.354434 13 1 0 0.605398 -3.524143 -1.438999 14 1 0 -0.474495 -3.290850 -2.890938 15 1 0 0.634423 -0.094727 -3.647963 16 1 0 -0.831982 -1.042086 -3.784274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550848 0.000000 3 H 1.086970 2.156433 0.000000 4 H 1.084938 2.169866 1.751111 0.000000 5 C 1.508298 2.536997 2.130623 2.137822 0.000000 6 C 2.506143 3.612581 3.170679 2.633972 1.315645 7 H 2.196291 2.821527 2.558279 3.073186 1.076820 8 H 3.486429 4.481597 4.079207 3.704950 2.091065 9 H 2.766417 3.937494 3.466628 2.445958 2.092441 10 C 2.536779 1.508240 3.455736 2.764284 3.066786 11 C 3.612335 2.506090 4.501281 3.988583 3.760816 12 H 2.821238 2.196259 3.794016 2.615689 3.438174 13 H 4.481318 3.486384 5.441308 4.694930 4.527975 14 H 3.937344 2.766341 4.676607 4.548481 3.955915 15 H 2.156334 1.086958 2.427555 2.495700 3.455838 16 H 2.169906 1.084947 2.495843 3.060360 2.764591 6 7 8 9 10 6 C 0.000000 7 H 2.072350 0.000000 8 H 1.073285 2.415547 0.000000 9 H 1.074589 3.042144 1.824482 0.000000 10 C 3.760908 3.438340 4.528159 3.955819 0.000000 11 C 4.390385 3.845663 4.922944 4.744820 1.315646 12 H 3.845544 4.063628 4.680067 3.742804 1.076820 13 H 4.922836 4.680098 5.364473 5.164996 2.091085 14 H 4.745042 3.743123 5.165354 5.295635 2.092423 15 H 4.501379 3.794211 5.441451 4.676615 2.130681 16 H 3.988926 2.616113 4.695321 4.548717 2.137852 11 12 13 14 15 11 C 0.000000 12 H 2.072334 0.000000 13 H 1.073280 2.415555 0.000000 14 H 1.074592 3.042121 1.824479 0.000000 15 H 3.170822 2.558359 4.079370 3.466697 0.000000 16 H 2.634019 3.073217 3.704994 2.445973 1.751118 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 0.760589 1.074444 -0.150374 2 6 0 -0.760821 1.074477 0.150361 3 1 0 1.188512 1.991615 0.246089 4 1 0 0.918501 1.078894 -1.223749 5 6 0 1.460079 -0.109893 0.468516 6 6 0 2.186928 -0.985807 -0.191322 7 1 0 1.333892 -0.214770 1.532761 8 1 0 2.665417 -1.810437 0.301603 9 1 0 2.332105 -0.916983 -1.253833 10 6 0 -1.460053 -0.109950 -0.468504 11 6 0 -2.186749 -0.985993 0.191335 12 1 0 -1.333678 -0.214960 -1.532714 13 1 0 -2.665042 -1.810762 -0.301537 14 1 0 -2.332176 -0.916981 1.253802 15 1 0 -1.188596 1.991647 -0.246231 16 1 0 -0.918782 1.079065 1.223738 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453809 2.1862929 1.7837791 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7365729765 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Gauchestructure1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000305 -0.000123 0.000115 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4722959. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691667010 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014388 0.000003219 -0.000019027 2 6 -0.000018024 0.000046814 0.000004528 3 1 0.000007239 -0.000001006 0.000004874 4 1 0.000007883 0.000003848 -0.000004789 5 6 0.000007070 0.000007008 -0.000016136 6 6 -0.000004314 -0.000020026 0.000015609 7 1 -0.000000382 -0.000007447 -0.000000135 8 1 -0.000001481 0.000006923 0.000004236 9 1 -0.000002309 0.000002767 -0.000000332 10 6 0.000010704 -0.000018029 0.000006098 11 6 0.000004564 -0.000015835 -0.000003303 12 1 -0.000000316 0.000004636 0.000003308 13 1 0.000000019 -0.000004151 0.000000892 14 1 -0.000003342 -0.000001583 0.000005944 15 1 0.000005274 -0.000012238 -0.000004093 16 1 0.000001804 0.000005101 0.000002326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046814 RMS 0.000010744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036067 RMS 0.000008344 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -3.21D-07 DEPred=-3.39D-07 R= 9.49D-01 Trust test= 9.49D-01 RLast= 9.90D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00153 0.00220 0.00317 0.01293 0.01647 Eigenvalues --- 0.02641 0.02684 0.03162 0.03937 0.04514 Eigenvalues --- 0.04652 0.05276 0.05592 0.09055 0.09104 Eigenvalues --- 0.12728 0.12820 0.15247 0.15955 0.15980 Eigenvalues --- 0.16002 0.16017 0.16049 0.19682 0.21815 Eigenvalues --- 0.22817 0.24238 0.27566 0.29087 0.32253 Eigenvalues --- 0.37106 0.37191 0.37212 0.37229 0.37230 Eigenvalues --- 0.37232 0.37243 0.37311 0.37378 0.37694 Eigenvalues --- 0.53924 0.59743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.92089281D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92132 0.06425 0.01295 -0.00220 0.00369 Iteration 1 RMS(Cart)= 0.00019781 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93068 -0.00001 0.00004 -0.00006 -0.00003 2.93065 R2 2.05408 -0.00001 -0.00001 -0.00001 -0.00002 2.05406 R3 2.05024 0.00000 -0.00001 0.00002 0.00001 2.05025 R4 2.85027 0.00001 0.00001 0.00001 0.00002 2.85029 R5 2.85016 0.00004 0.00001 0.00010 0.00011 2.85027 R6 2.05405 0.00000 -0.00001 0.00001 0.00001 2.05406 R7 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05024 R8 2.48621 0.00002 0.00000 0.00003 0.00003 2.48624 R9 2.03489 0.00000 0.00000 0.00001 0.00001 2.03490 R10 2.02822 0.00000 0.00000 0.00001 0.00000 2.02822 R11 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R12 2.48621 0.00002 0.00000 0.00003 0.00004 2.48625 R13 2.03489 0.00000 0.00000 0.00001 0.00001 2.03491 R14 2.02821 0.00000 0.00000 0.00001 0.00001 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 1.89174 0.00001 0.00000 0.00001 0.00000 1.89175 A2 1.91201 0.00000 -0.00001 0.00000 -0.00001 1.91200 A3 1.95563 -0.00002 0.00000 -0.00009 -0.00009 1.95554 A4 1.87559 -0.00001 0.00000 -0.00004 -0.00004 1.87555 A5 1.90743 0.00001 0.00000 0.00006 0.00007 1.90750 A6 1.91949 0.00001 0.00001 0.00006 0.00007 1.91956 A7 1.95543 0.00001 0.00002 0.00007 0.00010 1.95553 A8 1.89162 0.00001 -0.00003 0.00016 0.00014 1.89176 A9 1.91206 -0.00001 -0.00004 -0.00001 -0.00005 1.91201 A10 1.90760 -0.00001 0.00003 -0.00011 -0.00009 1.90751 A11 1.91959 0.00000 0.00001 -0.00005 -0.00005 1.91955 A12 1.87560 0.00000 0.00001 -0.00006 -0.00005 1.87555 A13 2.18119 0.00001 0.00001 0.00002 0.00003 2.18123 A14 2.01270 0.00000 0.00000 -0.00001 -0.00001 2.01269 A15 2.08929 -0.00001 -0.00001 -0.00001 -0.00003 2.08927 A16 2.12644 0.00001 -0.00001 0.00006 0.00005 2.12648 A17 2.12691 0.00000 -0.00001 -0.00001 -0.00002 2.12690 A18 2.02983 0.00000 0.00001 -0.00004 -0.00003 2.02980 A19 2.18119 0.00001 0.00000 0.00005 0.00005 2.18124 A20 2.01273 -0.00001 0.00001 -0.00005 -0.00005 2.01269 A21 2.08926 0.00000 -0.00001 0.00001 0.00000 2.08926 A22 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A23 2.12688 0.00000 -0.00001 0.00003 0.00002 2.12690 A24 2.02983 0.00000 0.00001 -0.00004 -0.00003 2.02980 D1 3.05672 0.00000 -0.00005 0.00026 0.00021 3.05693 D2 0.95050 0.00000 -0.00008 0.00024 0.00016 0.95066 D3 -1.09111 0.00000 -0.00005 0.00023 0.00018 -1.09093 D4 1.01508 0.00000 -0.00004 0.00030 0.00026 1.01534 D5 -1.09114 0.00000 -0.00007 0.00028 0.00021 -1.09093 D6 -3.13275 0.00000 -0.00004 0.00027 0.00022 -3.13253 D7 -1.12024 0.00000 -0.00004 0.00028 0.00024 -1.12001 D8 3.05672 0.00000 -0.00008 0.00026 0.00019 3.05691 D9 1.01511 0.00000 -0.00005 0.00025 0.00021 1.01532 D10 2.16320 0.00000 -0.00010 -0.00015 -0.00025 2.16296 D11 -0.97932 0.00000 -0.00006 0.00006 0.00001 -0.97932 D12 -2.02288 0.00000 -0.00010 -0.00016 -0.00026 -2.02314 D13 1.11778 0.00000 -0.00006 0.00006 0.00000 1.11777 D14 0.03214 0.00000 -0.00009 -0.00013 -0.00022 0.03193 D15 -3.11038 0.00001 -0.00005 0.00008 0.00004 -3.11035 D16 2.16309 -0.00001 -0.00026 0.00012 -0.00014 2.16295 D17 -0.97922 -0.00001 -0.00021 0.00003 -0.00018 -0.97940 D18 -2.02316 0.00001 -0.00026 0.00030 0.00004 -2.02313 D19 1.11771 0.00001 -0.00021 0.00021 0.00000 1.11771 D20 0.03203 0.00000 -0.00023 0.00012 -0.00011 0.03193 D21 -3.11028 0.00000 -0.00018 0.00004 -0.00014 -3.11042 D22 3.13885 0.00000 -0.00007 0.00013 0.00006 3.13891 D23 -0.00591 0.00000 -0.00001 0.00030 0.00029 -0.00562 D24 -0.00177 -0.00001 -0.00011 -0.00009 -0.00020 -0.00197 D25 3.13665 0.00000 -0.00005 0.00008 0.00003 3.13668 D26 3.13892 0.00000 0.00001 -0.00002 -0.00001 3.13891 D27 -0.00558 0.00000 -0.00002 -0.00014 -0.00016 -0.00575 D28 -0.00193 0.00000 -0.00004 0.00007 0.00003 -0.00190 D29 3.13676 -0.00001 -0.00007 -0.00006 -0.00013 3.13663 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000655 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-1.400244D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0849 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5083 -DE/DX = 0.0 ! ! R5 R(2,10) 1.5082 -DE/DX = 0.0 ! ! R6 R(2,15) 1.087 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0849 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3156 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0768 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0733 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0746 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3156 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0768 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0733 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3888 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5504 -DE/DX = 0.0 ! ! A3 A(2,1,5) 112.0494 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.4632 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.2879 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.9788 -DE/DX = 0.0 ! ! A7 A(1,2,10) 112.0381 -DE/DX = 0.0 ! ! A8 A(1,2,15) 108.3818 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.553 -DE/DX = 0.0 ! ! A10 A(10,2,15) 109.2973 -DE/DX = 0.0 ! ! A11 A(10,2,16) 109.9847 -DE/DX = 0.0 ! ! A12 A(15,2,16) 107.464 -DE/DX = 0.0 ! ! A13 A(1,5,6) 124.9731 -DE/DX = 0.0 ! ! A14 A(1,5,7) 115.3193 -DE/DX = 0.0 ! ! A15 A(6,5,7) 119.7076 -DE/DX = 0.0 ! ! A16 A(5,6,8) 121.8358 -DE/DX = 0.0 ! ! A17 A(5,6,9) 121.8631 -DE/DX = 0.0 ! ! A18 A(8,6,9) 116.3008 -DE/DX = 0.0 ! ! A19 A(2,10,11) 124.973 -DE/DX = 0.0 ! ! A20 A(2,10,12) 115.3211 -DE/DX = 0.0 ! ! A21 A(11,10,12) 119.7059 -DE/DX = 0.0 ! ! A22 A(10,11,13) 121.8381 -DE/DX = 0.0 ! ! A23 A(10,11,14) 121.861 -DE/DX = 0.0 ! ! A24 A(13,11,14) 116.3007 -DE/DX = 0.0 ! ! D1 D(3,1,2,10) 175.1373 -DE/DX = 0.0 ! ! D2 D(3,1,2,15) 54.4599 -DE/DX = 0.0 ! ! D3 D(3,1,2,16) -62.516 -DE/DX = 0.0 ! ! D4 D(4,1,2,10) 58.1598 -DE/DX = 0.0 ! ! D5 D(4,1,2,15) -62.5176 -DE/DX = 0.0 ! ! D6 D(4,1,2,16) -179.4935 -DE/DX = 0.0 ! ! D7 D(5,1,2,10) -64.1851 -DE/DX = 0.0 ! ! D8 D(5,1,2,15) 175.1374 -DE/DX = 0.0 ! ! D9 D(5,1,2,16) 58.1615 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) 123.9425 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) -56.1111 -DE/DX = 0.0 ! ! D12 D(3,1,5,6) -115.9025 -DE/DX = 0.0 ! ! D13 D(3,1,5,7) 64.0439 -DE/DX = 0.0 ! ! D14 D(4,1,5,6) 1.8417 -DE/DX = 0.0 ! ! D15 D(4,1,5,7) -178.2119 -DE/DX = 0.0 ! ! D16 D(1,2,10,11) 123.9359 -DE/DX = 0.0 ! ! D17 D(1,2,10,12) -56.1053 -DE/DX = 0.0 ! ! D18 D(15,2,10,11) -115.9188 -DE/DX = 0.0 ! ! D19 D(15,2,10,12) 64.0399 -DE/DX = 0.0 ! ! D20 D(16,2,10,11) 1.8354 -DE/DX = 0.0 ! ! D21 D(16,2,10,12) -178.2058 -DE/DX = 0.0 ! ! D22 D(1,5,6,8) 179.8429 -DE/DX = 0.0 ! ! D23 D(1,5,6,9) -0.3388 -DE/DX = 0.0 ! ! D24 D(7,5,6,8) -0.1013 -DE/DX = 0.0 ! ! D25 D(7,5,6,9) 179.717 -DE/DX = 0.0 ! ! D26 D(2,10,11,13) 179.8467 -DE/DX = 0.0 ! ! D27 D(2,10,11,14) -0.3199 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) -0.1104 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) 179.723 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947879 0.579991 -2.347636 2 6 0 -0.173142 -0.547367 -3.078374 3 1 0 -1.259752 1.315276 -3.084924 4 1 0 -0.286565 1.080528 -1.648196 5 6 0 -2.162124 0.054887 -1.623178 6 6 0 -2.402180 0.214839 -0.339546 7 1 0 -2.864698 -0.486126 -2.234107 8 1 0 -3.286136 -0.179147 0.124499 9 1 0 -1.722918 0.744574 0.302890 10 6 0 0.400803 -1.555932 -2.114958 11 6 0 0.167326 -2.850215 -2.150226 12 1 0 1.046513 -1.150713 -1.354434 13 1 0 0.605398 -3.524143 -1.438999 14 1 0 -0.474495 -3.290850 -2.890938 15 1 0 0.634423 -0.094727 -3.647963 16 1 0 -0.831982 -1.042086 -3.784274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550848 0.000000 3 H 1.086970 2.156433 0.000000 4 H 1.084938 2.169866 1.751111 0.000000 5 C 1.508298 2.536997 2.130623 2.137822 0.000000 6 C 2.506143 3.612581 3.170679 2.633972 1.315645 7 H 2.196291 2.821527 2.558279 3.073186 1.076820 8 H 3.486429 4.481597 4.079207 3.704950 2.091065 9 H 2.766417 3.937494 3.466628 2.445958 2.092441 10 C 2.536779 1.508240 3.455736 2.764284 3.066786 11 C 3.612335 2.506090 4.501281 3.988583 3.760816 12 H 2.821238 2.196259 3.794016 2.615689 3.438174 13 H 4.481318 3.486384 5.441308 4.694930 4.527975 14 H 3.937344 2.766341 4.676607 4.548481 3.955915 15 H 2.156334 1.086958 2.427555 2.495700 3.455838 16 H 2.169906 1.084947 2.495843 3.060360 2.764591 6 7 8 9 10 6 C 0.000000 7 H 2.072350 0.000000 8 H 1.073285 2.415547 0.000000 9 H 1.074589 3.042144 1.824482 0.000000 10 C 3.760908 3.438340 4.528159 3.955819 0.000000 11 C 4.390385 3.845663 4.922944 4.744820 1.315646 12 H 3.845544 4.063628 4.680067 3.742804 1.076820 13 H 4.922836 4.680098 5.364473 5.164996 2.091085 14 H 4.745042 3.743123 5.165354 5.295635 2.092423 15 H 4.501379 3.794211 5.441451 4.676615 2.130681 16 H 3.988926 2.616113 4.695321 4.548717 2.137852 11 12 13 14 15 11 C 0.000000 12 H 2.072334 0.000000 13 H 1.073280 2.415555 0.000000 14 H 1.074592 3.042121 1.824479 0.000000 15 H 3.170822 2.558359 4.079370 3.466697 0.000000 16 H 2.634019 3.073217 3.704994 2.445973 1.751118 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 0.760589 1.074444 -0.150374 2 6 0 -0.760821 1.074477 0.150361 3 1 0 1.188512 1.991615 0.246089 4 1 0 0.918501 1.078894 -1.223749 5 6 0 1.460079 -0.109893 0.468516 6 6 0 2.186928 -0.985807 -0.191322 7 1 0 1.333892 -0.214770 1.532761 8 1 0 2.665417 -1.810437 0.301603 9 1 0 2.332105 -0.916983 -1.253833 10 6 0 -1.460053 -0.109950 -0.468504 11 6 0 -2.186749 -0.985993 0.191335 12 1 0 -1.333678 -0.214960 -1.532714 13 1 0 -2.665042 -1.810762 -0.301537 14 1 0 -2.332176 -0.916981 1.253802 15 1 0 -1.188596 1.991647 -0.246231 16 1 0 -0.918782 1.079065 1.223738 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453809 2.1862929 1.7837791 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16996 -11.16967 -11.16879 -11.16860 -11.15426 Alpha occ. eigenvalues -- -11.15426 -1.09908 -1.04820 -0.97732 -0.86487 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64667 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59897 -0.55353 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46623 -0.36011 -0.35781 Alpha virt. eigenvalues -- 0.19004 0.19675 0.28444 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32443 0.33117 0.35711 0.36482 0.37663 Alpha virt. eigenvalues -- 0.38334 0.38904 0.44017 0.50067 0.52804 Alpha virt. eigenvalues -- 0.59281 0.61877 0.84681 0.90494 0.93239 Alpha virt. eigenvalues -- 0.94761 0.94782 1.01701 1.02383 1.05188 Alpha virt. eigenvalues -- 1.08797 1.09195 1.12180 1.12277 1.14996 Alpha virt. eigenvalues -- 1.19763 1.23006 1.27927 1.30674 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40326 1.40430 1.44116 Alpha virt. eigenvalues -- 1.46236 1.48702 1.62142 1.62822 1.65847 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97847 2.18680 2.25563 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458660 0.248425 0.387700 0.391224 0.267068 -0.078358 2 C 0.248425 5.458641 -0.045025 -0.041198 -0.090266 0.000849 3 H 0.387700 -0.045025 0.503828 -0.023221 -0.048825 0.000533 4 H 0.391224 -0.041198 -0.023221 0.501011 -0.050538 0.001955 5 C 0.267068 -0.090266 -0.048825 -0.050538 5.266741 0.549005 6 C -0.078358 0.000849 0.000533 0.001955 0.549005 5.187669 7 H -0.041260 -0.000404 -0.000154 0.002268 0.398153 -0.040203 8 H 0.002631 -0.000071 -0.000064 0.000056 -0.051151 0.396375 9 H -0.001965 0.000001 0.000080 0.002359 -0.055067 0.399981 10 C -0.090321 0.267060 0.003923 -0.001259 0.001768 0.000695 11 C 0.000848 -0.078366 -0.000049 0.000081 0.000696 -0.000064 12 H -0.000406 -0.041260 -0.000024 0.001946 0.000186 0.000060 13 H -0.000071 0.002631 0.000001 0.000001 0.000006 0.000004 14 H 0.000001 -0.001964 0.000000 0.000004 0.000027 0.000000 15 H -0.045038 0.387699 -0.001410 -0.001293 0.003922 -0.000049 16 H -0.041188 0.391228 -0.001292 0.002907 -0.001257 0.000080 7 8 9 10 11 12 1 C -0.041260 0.002631 -0.001965 -0.090321 0.000848 -0.000406 2 C -0.000404 -0.000071 0.000001 0.267060 -0.078366 -0.041260 3 H -0.000154 -0.000064 0.000080 0.003923 -0.000049 -0.000024 4 H 0.002268 0.000056 0.002359 -0.001259 0.000081 0.001946 5 C 0.398153 -0.051151 -0.055067 0.001768 0.000696 0.000186 6 C -0.040203 0.396375 0.399981 0.000695 -0.000064 0.000060 7 H 0.461016 -0.002165 0.002328 0.000186 0.000060 0.000019 8 H -0.002165 0.467191 -0.021816 0.000006 0.000004 0.000001 9 H 0.002328 -0.021816 0.471994 0.000027 0.000000 0.000028 10 C 0.000186 0.000006 0.000027 5.266791 0.549006 0.398154 11 C 0.000060 0.000004 0.000000 0.549006 5.187659 -0.040201 12 H 0.000019 0.000001 0.000028 0.398154 -0.040201 0.461007 13 H 0.000001 0.000000 0.000000 -0.051148 0.396375 -0.002165 14 H 0.000028 0.000000 0.000000 -0.055073 0.399983 0.002328 15 H -0.000024 0.000001 0.000000 -0.048815 0.000533 -0.000154 16 H 0.001945 0.000001 0.000004 -0.050530 0.001954 0.002267 13 14 15 16 1 C -0.000071 0.000001 -0.045038 -0.041188 2 C 0.002631 -0.001964 0.387699 0.391228 3 H 0.000001 0.000000 -0.001410 -0.001292 4 H 0.000001 0.000004 -0.001293 0.002907 5 C 0.000006 0.000027 0.003922 -0.001257 6 C 0.000004 0.000000 -0.000049 0.000080 7 H 0.000001 0.000028 -0.000024 0.001945 8 H 0.000000 0.000000 0.000001 0.000001 9 H 0.000000 0.000000 0.000000 0.000004 10 C -0.051148 -0.055073 -0.048815 -0.050530 11 C 0.396375 0.399983 0.000533 0.001954 12 H -0.002165 0.002328 -0.000154 0.002267 13 H 0.467185 -0.021816 -0.000064 0.000056 14 H -0.021816 0.472001 0.000080 0.002359 15 H -0.000064 0.000080 0.503822 -0.023219 16 H 0.000056 0.002359 -0.023219 0.500987 Mulliken charges: 1 1 C -0.457950 2 C -0.457981 3 H 0.224000 4 H 0.213697 5 C -0.190467 6 C -0.418531 7 H 0.218207 8 H 0.209002 9 H 0.202047 10 C -0.190471 11 C -0.418519 12 H 0.218213 13 H 0.209003 14 H 0.202043 15 H 0.224009 16 H 0.213698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020253 2 C -0.020274 5 C 0.027740 6 C -0.007483 10 C 0.027742 11 C -0.007473 Electronic spatial extent (au): = 735.8605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3805 Z= 0.0000 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7343 YY= -38.3915 ZZ= -36.3674 XY= -0.0003 XZ= -0.6186 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9032 YY= 0.4395 ZZ= 2.4637 XY= -0.0003 XZ= -0.6186 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= 1.2401 ZZZ= 0.0001 XYY= -0.0011 XXY= -8.2191 XXZ= 0.0023 XZZ= 0.0003 YZZ= -0.8676 YYZ= -0.0006 XYZ= -0.3097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2593 YYYY= -250.2647 ZZZZ= -92.9474 XXXY= -0.0059 XXXZ= -8.4439 YYYX= 0.0026 YYYZ= 0.0012 ZZZX= -3.2474 ZZZY= 0.0016 XXYY= -136.6765 XXZZ= -121.0366 YYZZ= -59.6658 XXYZ= -0.0006 YYXZ= 3.8716 ZZXY= -0.0010 N-N= 2.187365729765D+02 E-N=-9.757243344402D+02 KE= 2.312794817324D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RHF|3-21G|C6H10|CAH12|10-Nov-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-0.9478785187,0.5799910826,-2.3476360609|C,-0.173142 1293,-0.5473670644,-3.0783739458|H,-1.2597522943,1.3152759954,-3.08492 44375|H,-0.2865652163,1.0805283662,-1.6481955127|C,-2.1621235011,0.054 8874493,-1.6231782497|C,-2.4021800338,0.2148387326,-0.3395463274|H,-2. 8646983188,-0.4861264981,-2.2341065108|H,-3.2861362928,-0.1791469005,0 .1244987278|H,-1.7229177597,0.744574184,0.3028899776|C,0.4008030593,-1 .5559319624,-2.114958017|C,0.167325702,-2.8502153245,-2.1502264434|H,1 .0465128293,-1.1507125073,-1.3544335316|H,0.6053984158,-3.5241434241,- 1.4389992829|H,-0.4744954768,-3.2908499258,-2.8909383601|H,0.634423420 9,-0.0947274237,-3.6479632196|H,-0.8319816658,-1.0420862094,-3.7842735 26||Version=EM64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=7.909e-009| RMSF=1.074e-005|Dipole=0.0404671,0.0969089,-0.1066593|Quadrupole=-0.38 70596,-0.3597636,0.7468232,1.5797473,1.1650543,-0.024426|PG=C01 [X(C6H 10)]||@ ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 10 15:50:19 2015.