Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 102764. 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 07-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\gauche c ope opt.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 -0.68316 2.12828 0.54466 H -0.14784 1.20348 0.48908 H -1.72426 2.1298 0.79164 C -0.04255 3.29765 0.30224 H 0.99855 3.29613 0.05527 C -0.81301 4.62867 0.38223 H -0.14609 5.40928 0.68349 H -1.22375 4.86128 -0.57802 C -1.95218 4.50139 1.41067 H -2.4875 5.42618 1.46624 H -1.54145 4.26877 2.37092 C -2.91205 3.37789 0.97707 H -3.94917 3.43113 1.23487 C -2.44319 2.32178 0.269 H -1.40608 2.26854 0.01121 H -3.11011 1.54116 -0.03226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.0002 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.9998 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.9998 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -0.0002 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 30.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -150.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9998 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0002 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 -0.683156 2.128279 0.544659 2 1 0 -0.147839 1.203484 0.489082 3 1 0 -1.724261 2.129796 0.791635 4 6 0 -0.042554 3.297651 0.302243 5 1 0 0.998552 3.296135 0.055269 6 6 0 -0.813011 4.628665 0.382227 7 1 0 -0.146088 5.409277 0.683489 8 1 0 -1.223748 4.861282 -0.578025 9 6 0 -1.952184 4.501386 1.410666 10 1 0 -2.487502 5.426181 1.466239 11 1 0 -1.541447 4.268769 2.370918 12 6 0 -2.912054 3.377888 0.977074 13 1 0 -3.949168 3.431130 1.234870 14 6 0 -2.443191 2.321777 0.269003 15 1 0 -1.406076 2.268537 0.011205 16 1 0 -3.110113 1.541164 -0.032256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.327561 4.210285 3.641061 2.148263 2.483995 8 H 3.003658 3.959266 3.096369 2.148263 2.790944 9 C 2.827019 3.870547 2.461623 2.514809 3.463607 10 H 3.870547 4.925448 3.450186 3.444314 4.322095 11 H 2.941697 3.857385 2.665100 2.732978 3.572092 12 C 2.591620 3.550642 1.732909 2.948875 4.018613 13 H 3.583385 4.468637 2.615366 4.018613 5.088185 14 C 1.791968 2.562744 0.909319 2.591620 3.583385 15 H 0.909318 1.716353 0.854144 1.732909 2.615366 16 H 2.562744 3.026696 1.716353 3.550642 4.468637 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 3.463607 4.322095 3.572092 2.272510 2.483995 14 C 2.827019 3.870547 2.941697 2.509019 3.327561 15 H 2.461623 3.450187 2.665101 2.691159 3.641061 16 H 3.870547 4.925448 3.857385 3.490808 4.210285 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959266 2.105120 2.425200 1.070000 1.853294 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 0.828512 -1.180887 0.341108 2 1 0 1.388138 -2.054539 0.602740 3 1 0 -0.241099 -1.207384 0.352508 4 6 0 1.474430 -0.040810 -0.004698 5 1 0 2.544041 -0.014312 -0.016095 6 6 0 0.668988 1.216595 -0.381255 7 1 0 1.228613 2.090246 -0.119621 8 1 0 0.479369 1.216595 -1.434320 9 6 0 -0.668988 1.216595 0.381255 10 1 0 -1.228613 2.090246 0.119621 11 1 0 -0.479368 1.216595 1.434320 12 6 0 -1.474430 -0.040810 0.004698 13 1 0 -2.544041 -0.014312 0.016095 14 6 0 -0.828512 -1.180887 -0.341108 15 1 0 0.241099 -1.207384 -0.352507 16 1 0 -1.388138 -2.054539 -0.602740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8731382 4.5373043 2.6292969 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 243.2857488101 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= 4.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724934. 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) = -231.009842249 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 1.9921 ********************************************************************** 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 -- -11.18653 -11.18526 -11.15849 -11.15833 -11.15564 Alpha occ. eigenvalues -- -11.15549 -1.34979 -1.05997 -1.02743 -0.87233 Alpha occ. eigenvalues -- -0.85747 -0.71851 -0.69770 -0.64903 -0.63375 Alpha occ. eigenvalues -- -0.59606 -0.56357 -0.54261 -0.50728 -0.47484 Alpha occ. eigenvalues -- -0.46132 -0.34354 -0.17398 Alpha virt. eigenvalues -- 0.13213 0.13346 0.26653 0.31142 0.31955 Alpha virt. eigenvalues -- 0.34569 0.34881 0.36352 0.38634 0.40039 Alpha virt. eigenvalues -- 0.40565 0.45173 0.45474 0.50355 0.53253 Alpha virt. eigenvalues -- 0.54805 0.65605 0.85052 0.86573 0.89097 Alpha virt. eigenvalues -- 0.93940 0.98232 1.02345 1.02797 1.05461 Alpha virt. eigenvalues -- 1.05635 1.07861 1.15385 1.15972 1.18150 Alpha virt. eigenvalues -- 1.21545 1.29059 1.30634 1.31128 1.34095 Alpha virt. eigenvalues -- 1.38706 1.39279 1.43418 1.43899 1.45529 Alpha virt. eigenvalues -- 1.53896 1.57538 1.66713 1.69130 1.74944 Alpha virt. eigenvalues -- 1.93982 1.98864 1.99296 2.35162 2.37751 Alpha virt. eigenvalues -- 2.63400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.670519 0.337461 0.656747 0.526016 -0.041535 -0.131917 2 H 0.337461 0.400724 -0.033573 -0.028927 -0.003486 0.002787 3 H 0.656747 -0.033573 0.989371 -0.005553 0.002209 -0.013654 4 C 0.526016 -0.028927 -0.005553 5.484746 0.412172 0.309623 5 H -0.041535 -0.003486 0.002209 0.412172 0.422575 -0.025382 6 C -0.131917 0.002787 -0.013654 0.309623 -0.025382 5.473726 7 H 0.004917 -0.000079 0.000388 -0.040888 -0.000976 0.377190 8 H -0.004262 0.000050 -0.000915 -0.057976 0.000319 0.391505 9 C 0.030684 -0.000568 0.020808 -0.103940 0.002461 0.210389 10 H -0.001362 0.000008 -0.000690 0.004551 -0.000044 -0.033481 11 H 0.011675 -0.000124 0.004336 -0.007446 0.000196 -0.054040 12 C -0.108052 0.002212 -0.146138 0.023438 -0.000165 -0.103940 13 H -0.000621 0.000002 -0.002574 -0.000165 0.000000 0.002461 14 C -0.797746 0.025017 -0.481880 -0.108052 -0.000621 0.030684 15 H -0.481883 0.021145 -0.459110 -0.146138 -0.002574 0.020808 16 H 0.025017 -0.001514 0.021145 0.002212 0.000002 -0.000568 7 8 9 10 11 12 1 C 0.004917 -0.004262 0.030684 -0.001362 0.011675 -0.108052 2 H -0.000079 0.000050 -0.000568 0.000008 -0.000124 0.002212 3 H 0.000388 -0.000915 0.020808 -0.000690 0.004336 -0.146138 4 C -0.040888 -0.057976 -0.103940 0.004551 -0.007446 0.023438 5 H -0.000976 0.000319 0.002461 -0.000044 0.000196 -0.000165 6 C 0.377190 0.391505 0.210389 -0.033481 -0.054040 -0.103940 7 H 0.502183 -0.025563 -0.033481 -0.003746 0.000467 0.004551 8 H -0.025563 0.503204 -0.054040 0.000467 0.002980 -0.007446 9 C -0.033481 -0.054040 5.473726 0.377190 0.391505 0.309623 10 H -0.003746 0.000467 0.377190 0.502183 -0.025563 -0.040888 11 H 0.000467 0.002980 0.391505 -0.025563 0.503204 -0.057976 12 C 0.004551 -0.007446 0.309623 -0.040888 -0.057976 5.484746 13 H -0.000044 0.000196 -0.025382 -0.000976 0.000319 0.412172 14 C -0.001362 0.011675 -0.131917 0.004917 -0.004262 0.526016 15 H -0.000690 0.004336 -0.013654 0.000388 -0.000915 -0.005553 16 H 0.000008 -0.000124 0.002787 -0.000079 0.000050 -0.028927 13 14 15 16 1 C -0.000621 -0.797746 -0.481883 0.025017 2 H 0.000002 0.025017 0.021145 -0.001514 3 H -0.002574 -0.481880 -0.459110 0.021145 4 C -0.000165 -0.108052 -0.146138 0.002212 5 H 0.000000 -0.000621 -0.002574 0.000002 6 C 0.002461 0.030684 0.020808 -0.000568 7 H -0.000044 -0.001362 -0.000690 0.000008 8 H 0.000196 0.011675 0.004336 -0.000124 9 C -0.025382 -0.131917 -0.013654 0.002787 10 H -0.000976 0.004917 0.000388 -0.000079 11 H 0.000319 -0.004262 -0.000915 0.000050 12 C 0.412172 0.526016 -0.005553 -0.028927 13 H 0.422575 -0.041535 0.002209 -0.003486 14 C -0.041535 6.670516 0.656747 0.337461 15 H 0.002209 0.656747 0.989373 -0.033573 16 H -0.003486 0.337461 -0.033573 0.400725 Mulliken charges: 1 1 C -0.695658 2 H 0.278866 3 H 0.449083 4 C -0.263673 5 H 0.234849 6 C -0.456190 7 H 0.217125 8 H 0.235596 9 C -0.456190 10 H 0.217125 11 H 0.235596 12 C -0.263673 13 H 0.234849 14 C -0.695657 15 H 0.449084 16 H 0.278866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032292 4 C -0.028823 6 C -0.003469 9 C -0.003469 12 C -0.028823 14 C 0.032293 Electronic spatial extent (au): = 535.4756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.9279 Z= 0.0000 Tot= 0.9279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8401 YY= -34.6378 ZZ= -42.9382 XY= 0.0000 XZ= -0.0321 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6319 YY= 3.8342 ZZ= -4.4662 XY= 0.0000 XZ= -0.0321 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -7.1373 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.3099 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.3443 YYZ= 0.0000 XYZ= -1.9979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.2873 YYYY= -294.5709 ZZZZ= -82.1808 XXXY= 0.0000 XXXZ= 3.0039 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.9643 ZZZY= 0.0000 XXYY= -99.2795 XXZZ= -77.8033 YYZZ= -68.8507 XXYZ= 0.0000 YYXZ= 5.9512 ZZXY= 0.0000 N-N= 2.432857488101D+02 E-N=-1.024390524815D+03 KE= 2.328571830362D+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 0.423494854 -0.061143086 0.227631036 2 1 -0.009652501 -0.008363456 -0.006580721 3 1 0.216979400 -0.121417080 0.361339645 4 6 0.012523611 0.031944743 0.023392157 5 1 -0.002173919 -0.001968273 -0.010709443 6 6 0.023488827 -0.027456735 0.011234043 7 1 0.008855324 0.009421708 -0.002185179 8 1 -0.006641794 0.003286597 -0.010376973 9 6 -0.026913580 -0.016923058 -0.020519982 10 1 -0.007436841 0.008959773 0.006031277 11 1 0.006730412 -0.002138117 0.010617275 12 6 -0.006965109 0.040084259 -0.008321016 13 1 0.001530410 -0.006370711 0.008964636 14 6 -0.420675559 0.097659748 -0.219989527 15 1 -0.221254422 0.066037218 -0.372928003 16 1 0.008110887 -0.011613530 0.002400776 ------------------------------------------------------------------- Cartesian Forces: Max 0.423494854 RMS 0.134025991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.127883434 RMS 0.434908306 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.52771711D+00 EMin= 2.36824002D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.29431931 RMS(Int)= 0.01496902 Iteration 2 RMS(Cart)= 0.03331824 RMS(Int)= 0.00078907 Iteration 3 RMS(Cart)= 0.00049220 RMS(Int)= 0.00077606 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00077606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00274 0.00000 0.00029 0.00029 2.02230 R2 2.02201 -0.12789 0.00000 -0.01349 -0.01349 2.00852 R3 2.56096 -0.02927 0.00000 -0.00296 -0.00296 2.55800 R4 2.02201 0.00036 0.00000 0.00004 0.00004 2.02204 R5 2.91018 0.42897 0.00000 0.04627 0.04627 2.95645 R6 2.02201 0.01178 0.00000 0.00124 0.00124 2.02325 R7 2.02201 0.01258 0.00000 0.00133 0.00133 2.02333 R8 2.91018 0.08227 0.00000 0.00887 0.00887 2.91905 R9 2.02201 0.01178 0.00000 0.00124 0.00124 2.02325 R10 2.02201 0.01258 0.00000 0.00133 0.00133 2.02333 R11 2.91018 0.42898 0.00000 0.04627 0.04627 2.95645 R12 2.02201 0.00036 0.00000 0.00004 0.00004 2.02204 R13 2.56096 -0.02927 0.00000 -0.00296 -0.00296 2.55800 R14 2.02201 -0.12789 0.00000 -0.01349 -0.01349 2.00852 R15 2.02201 0.00274 0.00000 0.00029 0.00029 2.02230 A1 2.09440 -0.10897 0.00000 -0.01215 -0.01237 2.08203 A2 2.09440 -0.08741 0.00000 -0.00975 -0.00996 2.08443 A3 2.09440 0.19638 0.00000 0.02190 0.02169 2.11608 A4 2.09440 -0.55372 0.00000 -0.06077 -0.06093 2.03346 A5 2.09440 1.10514 0.00000 0.12128 0.12112 2.21551 A6 2.09440 -0.55141 0.00000 -0.06051 -0.06068 2.03372 A7 1.91063 -0.79358 0.00000 -0.08917 -0.08897 1.82166 A8 1.91063 0.39321 0.00000 0.04535 0.04623 1.95686 A9 1.91063 0.67212 0.00000 0.07388 0.07378 1.98441 A10 1.91063 0.08765 0.00000 0.00923 0.00979 1.92042 A11 1.91063 0.17545 0.00000 0.02000 0.02138 1.93202 A12 1.91063 -0.53485 0.00000 -0.05929 -0.06081 1.84982 A13 1.91063 0.17545 0.00000 0.02000 0.02138 1.93202 A14 1.91063 -0.53485 0.00000 -0.05929 -0.06081 1.84982 A15 1.91063 0.67212 0.00000 0.07388 0.07378 1.98441 A16 1.91063 0.08765 0.00000 0.00923 0.00979 1.92042 A17 1.91063 -0.79358 0.00000 -0.08917 -0.08897 1.82166 A18 1.91063 0.39321 0.00000 0.04535 0.04623 1.95686 A19 2.09440 -0.55141 0.00000 -0.06051 -0.06068 2.03372 A20 2.09440 1.10514 0.00000 0.12128 0.12112 2.21551 A21 2.09440 -0.55373 0.00000 -0.06077 -0.06093 2.03346 A22 2.09440 0.19638 0.00000 0.02190 0.02169 2.11608 A23 2.09440 -0.08741 0.00000 -0.00975 -0.00996 2.08443 A24 2.09440 -0.10897 0.00000 -0.01215 -0.01237 2.08203 D1 0.00000 -0.15890 0.00000 -0.01846 -0.01846 -0.01846 D2 3.14159 0.14273 0.00000 0.01659 0.01658 -3.12501 D3 3.14159 -0.49354 0.00000 -0.05718 -0.05717 3.08442 D4 0.00000 -0.19192 0.00000 -0.02213 -0.02213 -0.02214 D5 2.61799 -0.43277 0.00000 -0.05096 -0.05155 2.56644 D6 -1.57080 -0.57060 0.00000 -0.06649 -0.06779 -1.63858 D7 0.52360 -0.57327 0.00000 -0.06609 -0.06421 0.45939 D8 -0.52360 -0.13115 0.00000 -0.01592 -0.01651 -0.54011 D9 1.57080 -0.26897 0.00000 -0.03145 -0.03274 1.53805 D10 -2.61799 -0.27165 0.00000 -0.03105 -0.02916 -2.64716 D11 -3.14159 -0.67498 0.00000 -0.07804 -0.07746 3.06414 D12 1.04720 -0.56224 0.00000 -0.06528 -0.06497 0.98223 D13 -1.04720 -1.12788 0.00000 -0.12976 -0.12796 -1.17516 D14 1.04720 -0.22208 0.00000 -0.02633 -0.02695 1.02025 D15 -1.04720 -0.10933 0.00000 -0.01357 -0.01446 -1.06166 D16 3.14159 -0.67498 0.00000 -0.07804 -0.07746 3.06414 D17 -1.04720 -0.10933 0.00000 -0.01357 -0.01446 -1.06166 D18 3.14159 0.00341 0.00000 -0.00080 -0.00197 3.13962 D19 1.04720 -0.56224 0.00000 -0.06528 -0.06497 0.98223 D20 -2.61799 -0.27165 0.00000 -0.03105 -0.02916 -2.64716 D21 0.52360 -0.57327 0.00000 -0.06609 -0.06421 0.45939 D22 -0.52360 -0.13115 0.00000 -0.01592 -0.01651 -0.54011 D23 2.61799 -0.43277 0.00000 -0.05096 -0.05155 2.56644 D24 1.57080 -0.26897 0.00000 -0.03145 -0.03274 1.53805 D25 -1.57080 -0.57060 0.00000 -0.06649 -0.06779 -1.63858 D26 0.00000 -0.19192 0.00000 -0.02213 -0.02213 -0.02213 D27 3.14159 0.14273 0.00000 0.01659 0.01658 -3.12501 D28 3.14159 -0.49354 0.00000 -0.05718 -0.05717 3.08442 D29 0.00000 -0.15890 0.00000 -0.01846 -0.01846 -0.01846 Item Value Threshold Converged? Maximum Force 1.127883 0.000450 NO RMS Force 0.434908 0.000300 NO Maximum Displacement 1.133763 0.001800 NO RMS Displacement 0.318617 0.001200 NO Predicted change in Energy=-1.440687D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269540 2.047497 0.630573 2 1 0 0.452123 1.259506 0.571413 3 1 0 -1.260551 1.822725 0.942108 4 6 0 0.107444 3.317042 0.350466 5 1 0 1.136260 3.464641 0.096111 6 6 0 -0.790322 4.597302 0.401152 7 1 0 -0.123125 5.377968 0.703999 8 1 0 -1.216564 4.828873 -0.553360 9 6 0 -1.978645 4.483875 1.381514 10 1 0 -2.514177 5.409391 1.435665 11 1 0 -1.552556 4.250320 2.335612 12 6 0 -3.056016 3.436719 0.945218 13 1 0 -4.059282 3.620196 1.268846 14 6 0 -2.861348 2.343711 0.170775 15 1 0 -1.905044 2.118727 -0.234865 16 1 0 -3.692498 1.712908 -0.066930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070153 0.000000 3 H 1.062863 1.840620 0.000000 4 C 1.353634 2.097875 2.110553 0.000000 5 H 2.066452 2.357239 3.025938 1.070020 0.000000 6 C 2.612538 3.565605 2.865663 1.564487 2.255591 7 H 3.334496 4.160555 3.740345 2.103702 2.369894 8 H 3.167745 4.097562 3.357869 2.203527 2.796198 9 C 3.069347 4.118428 2.791139 2.603138 3.520473 10 H 4.121759 5.173723 3.831364 3.525405 4.347660 11 H 3.066874 4.009501 2.814309 2.750893 3.586417 12 C 3.129439 4.145724 2.414266 3.221107 4.277492 13 H 4.152460 5.139265 3.342238 4.277492 5.328524 14 C 2.648891 3.509287 1.851737 3.129439 4.152460 15 H 1.851737 2.635257 1.374137 2.414267 3.342239 16 H 3.509287 4.217930 2.635258 4.145724 5.139266 6 7 8 9 10 6 C 0.000000 7 H 1.070657 0.000000 8 H 1.070702 1.754442 0.000000 9 C 1.544696 2.168267 2.107968 0.000000 10 H 2.168267 2.500690 2.444795 1.070657 0.000000 11 H 2.107968 2.444795 2.965430 1.070702 1.754442 12 C 2.603138 3.525405 2.750893 1.564487 2.103702 13 H 3.520473 4.347660 3.586417 2.255591 2.369894 14 C 3.069347 4.121760 3.066874 2.612538 3.334497 15 H 2.791140 3.831365 2.814310 2.865663 3.740346 16 H 4.118429 5.173724 4.009502 3.565606 4.160555 11 12 13 14 15 11 H 0.000000 12 C 2.203527 0.000000 13 H 2.796198 1.070020 0.000000 14 C 3.167745 1.353634 2.066452 0.000000 15 H 3.357869 2.110553 3.025938 1.062863 0.000000 16 H 4.097562 2.097875 2.357239 1.070153 1.840620 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.266590 -1.207749 0.387174 2 1 0 2.030508 -1.934573 0.569886 3 1 0 0.259338 -1.438150 0.636245 4 6 0 1.606456 0.002547 -0.114821 5 1 0 2.648635 0.172151 -0.288140 6 6 0 0.643069 1.194843 -0.427767 7 1 0 1.228982 2.068891 -0.230148 8 1 0 0.318527 1.193827 -1.448097 9 6 0 -0.643068 1.194843 0.427767 10 1 0 -1.228981 2.068891 0.230148 11 1 0 -0.318526 1.193827 1.448097 12 6 0 -1.606456 0.002548 0.114821 13 1 0 -2.648635 0.172153 0.288140 14 6 0 -1.266591 -1.207748 -0.387175 15 1 0 -0.259339 -1.438151 -0.636244 16 1 0 -2.030509 -1.934572 -0.569885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7311206 3.3585313 2.2093637 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 226.8094322805 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= 9.27D-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\kfl13\Desktop\3Y-Transition State Computation\gauche cope opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998910 0.000000 -0.046686 0.000000 Ang= -5.35 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=4724208. 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) = -231.627572531 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0015 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 0.043673234 0.040049155 0.013034312 2 1 0.002296358 -0.002939018 0.000605796 3 1 0.034333191 -0.010469470 0.023463668 4 6 -0.025415067 -0.027897785 0.009203104 5 1 0.002105245 0.005718403 -0.005827402 6 6 0.006055879 -0.030367110 0.006135319 7 1 0.000114987 0.012797911 0.002007455 8 1 0.005208098 0.000569710 -0.013915235 9 6 -0.010263181 -0.024153379 -0.017543047 10 1 0.001829696 0.012402380 0.003265398 11 1 -0.005493326 -0.004265830 0.013141869 12 6 0.021308122 -0.025322107 -0.020338755 13 1 -0.001419880 0.003162998 0.007685694 14 6 -0.036888488 0.047871274 0.005362144 15 1 -0.034761076 0.004924242 -0.024624041 16 1 -0.002683792 -0.002081374 -0.001656280 ------------------------------------------------------------------- Cartesian Forces: Max 0.047871274 RMS 0.018819058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130215494 RMS 0.047379924 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= -6.18D-01 DEPred=-1.44D+00 R= 4.29D-01 Trust test= 4.29D-01 RLast= 4.05D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.368 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.22345. Iteration 1 RMS(Cart)= 0.34560211 RMS(Int)= 0.02039806 Iteration 2 RMS(Cart)= 0.04638893 RMS(Int)= 0.00208876 Iteration 3 RMS(Cart)= 0.00113289 RMS(Int)= 0.00205893 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00205893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02230 0.00368 0.00035 0.00000 0.00035 2.02265 R2 2.00852 -0.02292 -0.01650 0.00000 -0.01650 1.99202 R3 2.55800 -0.03967 -0.00362 0.00000 -0.00362 2.55438 R4 2.02204 0.00420 0.00005 0.00000 0.00005 2.02209 R5 2.95645 0.02774 0.05661 0.00000 0.05661 3.01306 R6 2.02325 0.00997 0.00152 0.00000 0.00152 2.02477 R7 2.02333 0.01046 0.00162 0.00000 0.00162 2.02496 R8 2.91905 0.02965 0.01086 0.00000 0.01086 2.92991 R9 2.02325 0.00997 0.00152 0.00000 0.00152 2.02477 R10 2.02333 0.01046 0.00162 0.00000 0.00162 2.02496 R11 2.95645 0.02774 0.05661 0.00000 0.05661 3.01306 R12 2.02204 0.00420 0.00005 0.00000 0.00005 2.02209 R13 2.55800 -0.03967 -0.00362 0.00000 -0.00362 2.55438 R14 2.00852 -0.02292 -0.01650 0.00000 -0.01650 1.99202 R15 2.02230 0.00368 0.00035 0.00000 0.00035 2.02265 A1 2.08203 -0.01394 -0.01513 0.00000 -0.01569 2.06634 A2 2.08443 -0.01292 -0.01219 0.00000 -0.01275 2.07168 A3 2.11608 0.02601 0.02654 0.00000 0.02598 2.14206 A4 2.03346 -0.06044 -0.07455 0.00000 -0.07490 1.95857 A5 2.21551 0.13022 0.14818 0.00000 0.14784 2.36335 A6 2.03372 -0.07037 -0.07423 0.00000 -0.07458 1.95914 A7 1.82166 -0.08347 -0.10885 0.00000 -0.10784 1.71383 A8 1.95686 0.01422 0.05656 0.00000 0.05851 2.01537 A9 1.98441 0.11518 0.09027 0.00000 0.08925 2.07366 A10 1.92042 0.01399 0.01197 0.00000 0.01392 1.93434 A11 1.93202 -0.00820 0.02616 0.00000 0.02984 1.96185 A12 1.84982 -0.05080 -0.07440 0.00000 -0.07821 1.77162 A13 1.93202 -0.00820 0.02616 0.00000 0.02984 1.96185 A14 1.84982 -0.05080 -0.07440 0.00000 -0.07821 1.77162 A15 1.98441 0.11518 0.09027 0.00000 0.08925 2.07366 A16 1.92042 0.01399 0.01197 0.00000 0.01392 1.93434 A17 1.82166 -0.08347 -0.10885 0.00000 -0.10784 1.71383 A18 1.95686 0.01422 0.05656 0.00000 0.05851 2.01537 A19 2.03372 -0.07037 -0.07423 0.00000 -0.07458 1.95914 A20 2.21551 0.13022 0.14818 0.00000 0.14784 2.36335 A21 2.03346 -0.06044 -0.07455 0.00000 -0.07490 1.95856 A22 2.11608 0.02601 0.02654 0.00000 0.02598 2.14206 A23 2.08443 -0.01292 -0.01219 0.00000 -0.01275 2.07168 A24 2.08203 -0.01394 -0.01513 0.00000 -0.01569 2.06634 D1 -0.01846 -0.01112 -0.02258 0.00000 -0.02260 -0.04106 D2 -3.12501 0.01189 0.02029 0.00000 0.02026 -3.10475 D3 3.08442 -0.03729 -0.06995 0.00000 -0.06992 3.01449 D4 -0.02214 -0.01428 -0.02708 0.00000 -0.02706 -0.04920 D5 2.56644 -0.03372 -0.06307 0.00000 -0.06449 2.50195 D6 -1.63858 -0.06029 -0.08294 0.00000 -0.08648 -1.72506 D7 0.45939 -0.03272 -0.07856 0.00000 -0.07359 0.38580 D8 -0.54011 -0.01088 -0.02019 0.00000 -0.02162 -0.56172 D9 1.53805 -0.03745 -0.04006 0.00000 -0.04360 1.49445 D10 -2.64716 -0.00988 -0.03568 0.00000 -0.03072 -2.67788 D11 3.06414 -0.06866 -0.09476 0.00000 -0.09318 2.97095 D12 0.98223 -0.05083 -0.07949 0.00000 -0.07867 0.90356 D13 -1.17516 -0.10557 -0.15656 0.00000 -0.15176 -1.32692 D14 1.02025 -0.03175 -0.03297 0.00000 -0.03460 0.98565 D15 -1.06166 -0.01392 -0.01769 0.00000 -0.02009 -1.08175 D16 3.06414 -0.06866 -0.09476 0.00000 -0.09318 2.97095 D17 -1.06166 -0.01392 -0.01769 0.00000 -0.02009 -1.08175 D18 3.13962 0.00392 -0.00242 0.00000 -0.00558 3.13404 D19 0.98223 -0.05083 -0.07949 0.00000 -0.07867 0.90356 D20 -2.64716 -0.00988 -0.03568 0.00000 -0.03072 -2.67788 D21 0.45939 -0.03272 -0.07856 0.00000 -0.07359 0.38580 D22 -0.54011 -0.01088 -0.02019 0.00000 -0.02162 -0.56172 D23 2.56644 -0.03372 -0.06307 0.00000 -0.06449 2.50195 D24 1.53805 -0.03745 -0.04006 0.00000 -0.04360 1.49445 D25 -1.63858 -0.06029 -0.08294 0.00000 -0.08648 -1.72506 D26 -0.02213 -0.01428 -0.02708 0.00000 -0.02706 -0.04920 D27 -3.12501 0.01189 0.02029 0.00000 0.02026 -3.10475 D28 3.08442 -0.03729 -0.06995 0.00000 -0.06992 3.01449 D29 -0.01846 -0.01112 -0.02258 0.00000 -0.02260 -0.04106 Item Value Threshold Converged? Maximum Force 0.130215 0.000450 NO RMS Force 0.047380 0.000300 NO Maximum Displacement 1.274758 0.001800 NO RMS Displacement 0.379034 0.001200 NO Predicted change in Energy=-7.867641D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229910 1.994902 0.740145 2 1 0 1.126695 1.415291 0.666294 3 1 0 -0.633367 1.534809 1.132906 4 6 0 0.276628 3.306874 0.418140 5 1 0 1.263836 3.623607 0.153386 6 6 0 -0.764543 4.514438 0.420614 7 1 0 -0.094720 5.293005 0.725900 8 1 0 -1.207410 4.743035 -0.527992 9 6 0 -2.015715 4.420411 1.331435 10 1 0 -2.554078 5.345386 1.382594 11 1 0 -1.573445 4.184074 2.278422 12 6 0 -3.222692 3.479367 0.884339 13 1 0 -4.160277 3.805689 1.283645 14 6 0 -3.359493 2.413213 0.064741 15 1 0 -2.561575 2.026366 -0.505231 16 1 0 -4.333594 1.990935 -0.071041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070340 0.000000 3 H 1.054131 1.824782 0.000000 4 C 1.351717 2.088608 2.116411 0.000000 5 H 2.016425 2.271243 2.986958 1.070045 0.000000 6 C 2.727471 3.638936 3.066391 1.594444 2.231437 7 H 3.314071 4.065966 3.818354 2.043852 2.227181 8 H 3.350567 4.236538 3.657981 2.271584 2.797223 9 C 3.357909 4.398626 3.205777 2.707196 3.574654 10 H 4.403302 5.432019 4.274573 3.619198 4.364853 11 H 3.226586 4.189974 3.035549 2.766387 3.588881 12 C 3.760969 4.819246 3.247722 3.534450 4.547971 13 H 4.779966 5.834998 4.197465 4.547970 5.543613 14 C 3.676271 4.635041 3.056850 3.760970 4.779967 15 H 3.056851 3.917808 2.577423 3.247724 4.197467 16 H 4.635041 5.539836 3.917808 4.819246 5.834999 6 7 8 9 10 6 C 0.000000 7 H 1.071461 0.000000 8 H 1.071561 1.764311 0.000000 9 C 1.550441 2.195066 2.053026 0.000000 10 H 2.195066 2.546063 2.413852 1.071461 0.000000 11 H 2.053026 2.413852 2.884854 1.071561 1.764311 12 C 2.707196 3.619199 2.766388 1.594445 2.043852 13 H 3.574655 4.364853 3.588881 2.231437 2.227180 14 C 3.357910 4.403303 3.226587 2.727471 3.314072 15 H 3.205778 4.274575 3.035552 3.066392 3.818355 16 H 4.398627 5.432020 4.189975 3.638936 4.065965 11 12 13 14 15 11 H 0.000000 12 C 2.271584 0.000000 13 H 2.797222 1.070045 0.000000 14 C 3.350567 1.351717 2.016425 0.000000 15 H 3.657981 2.116411 2.986958 1.054131 0.000000 16 H 4.236538 2.088608 2.271243 1.070340 1.824782 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.799590 -1.188292 0.374453 2 1 0 2.737670 -1.701543 0.421434 3 1 0 0.966341 -1.622164 0.852620 4 6 0 1.754769 0.029982 -0.209448 5 1 0 2.720101 0.359408 -0.532881 6 6 0 0.627640 1.130678 -0.455011 7 1 0 1.233371 2.003373 -0.315287 8 1 0 0.184393 1.126713 -1.430592 9 6 0 -0.627639 1.130678 0.455011 10 1 0 -1.233370 2.003373 0.315287 11 1 0 -0.184392 1.126712 1.430592 12 6 0 -1.754769 0.029983 0.209448 13 1 0 -2.720100 0.359409 0.532882 14 6 0 -1.799591 -1.188291 -0.374453 15 1 0 -0.966342 -1.622165 -0.852619 16 1 0 -2.737671 -1.701542 -0.421433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9186210 2.3813255 1.7873167 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 215.3047042726 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\gauche cope opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999174 0.000000 -0.040642 0.000000 Ang= -4.66 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=4723195. 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) = -231.652175692 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0032 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 -0.003931694 0.053544523 -0.005300960 2 1 0.000385033 -0.002711909 0.001095478 3 1 -0.013032351 -0.008973695 0.000973631 4 6 -0.015160357 -0.025958332 0.003289503 5 1 0.001583873 0.009468244 -0.008555516 6 6 0.000791073 -0.034190757 -0.000971828 7 1 -0.008996051 0.018448403 0.004032306 8 1 0.017208559 -0.002711275 -0.019811153 9 6 -0.005838924 -0.031222007 -0.012714980 10 1 0.011730419 0.016985088 0.003381723 11 1 -0.018021403 -0.007821940 0.017607214 12 6 0.011272975 -0.024416188 -0.013829808 13 1 -0.000437020 0.005393300 0.011665083 14 6 0.011596366 0.045779454 0.026083495 15 1 0.011595196 -0.009651320 -0.004870814 16 1 -0.000745694 -0.001961589 -0.002073372 ------------------------------------------------------------------- Cartesian Forces: Max 0.053544523 RMS 0.016525894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040825065 RMS 0.014948017 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 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00319 0.01221 0.01273 Eigenvalues --- 0.02681 0.02692 0.02705 0.02778 0.03436 Eigenvalues --- 0.03848 0.05218 0.05238 0.09948 0.09951 Eigenvalues --- 0.13223 0.14311 0.15973 0.15983 0.15997 Eigenvalues --- 0.16000 0.16000 0.16126 0.21607 0.22009 Eigenvalues --- 0.22052 0.28015 0.28462 0.28519 0.36929 Eigenvalues --- 0.37226 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53885 Eigenvalues --- 0.53930 1.00332 RFO step: Lambda=-3.28542239D-02 EMin= 2.36433969D-03 Quartic linear search produced a step of -0.49824. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.15334142 RMS(Int)= 0.00906002 Iteration 2 RMS(Cart)= 0.01103143 RMS(Int)= 0.00165286 Iteration 3 RMS(Cart)= 0.00008843 RMS(Int)= 0.00165219 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00165219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02265 0.00172 -0.00018 0.00557 0.00540 2.02805 R2 1.99202 0.01495 0.00822 0.00549 0.01371 2.00573 R3 2.55438 -0.04082 0.00180 -0.05985 -0.05805 2.49633 R4 2.02209 0.00638 -0.00002 0.01153 0.01150 2.03359 R5 3.01306 -0.03889 -0.02821 -0.07365 -0.10186 2.91120 R6 2.02477 0.00893 -0.00076 0.01934 0.01859 2.04336 R7 2.02496 0.00985 -0.00081 0.02079 0.01998 2.04494 R8 2.92991 -0.00182 -0.00541 0.02733 0.02192 2.95183 R9 2.02477 0.00893 -0.00076 0.01934 0.01859 2.04336 R10 2.02496 0.00985 -0.00081 0.02079 0.01998 2.04494 R11 3.01306 -0.03889 -0.02821 -0.07365 -0.10186 2.91120 R12 2.02209 0.00638 -0.00002 0.01153 0.01150 2.03359 R13 2.55438 -0.04083 0.00180 -0.05985 -0.05805 2.49633 R14 1.99202 0.01495 0.00822 0.00549 0.01371 2.00573 R15 2.02265 0.00172 -0.00018 0.00557 0.00540 2.02805 A1 2.06634 -0.00252 0.00782 -0.01294 -0.00577 2.06057 A2 2.07168 0.00223 0.00635 -0.00418 0.00153 2.07321 A3 2.14206 0.00059 -0.01294 0.02088 0.00730 2.14936 A4 1.95857 0.02340 0.03732 0.03666 0.07359 2.03216 A5 2.36335 -0.02772 -0.07366 -0.00355 -0.07759 2.28576 A6 1.95914 0.00434 0.03716 -0.03069 0.00607 1.96521 A7 1.71383 0.02356 0.05373 0.02814 0.08195 1.79578 A8 2.01537 -0.01324 -0.02915 -0.07334 -0.10492 1.91045 A9 2.07366 -0.02440 -0.04447 0.05641 0.01138 2.08504 A10 1.93434 -0.00816 -0.00693 -0.03639 -0.03940 1.89494 A11 1.96185 -0.01022 -0.01487 -0.09910 -0.11319 1.84866 A12 1.77162 0.02929 0.03897 0.10305 0.14525 1.91687 A13 1.96185 -0.01022 -0.01487 -0.09910 -0.11319 1.84866 A14 1.77162 0.02929 0.03897 0.10305 0.14525 1.91687 A15 2.07366 -0.02440 -0.04447 0.05641 0.01138 2.08504 A16 1.93434 -0.00816 -0.00693 -0.03639 -0.03940 1.89494 A17 1.71383 0.02356 0.05373 0.02814 0.08195 1.79578 A18 2.01537 -0.01324 -0.02915 -0.07334 -0.10492 1.91045 A19 1.95914 0.00434 0.03716 -0.03069 0.00607 1.96521 A20 2.36335 -0.02772 -0.07366 -0.00355 -0.07759 2.28576 A21 1.95856 0.02340 0.03732 0.03666 0.07359 2.03216 A22 2.14206 0.00059 -0.01294 0.02088 0.00730 2.14936 A23 2.07168 0.00223 0.00635 -0.00418 0.00153 2.07321 A24 2.06634 -0.00252 0.00782 -0.01294 -0.00577 2.06057 D1 -0.04106 0.00086 0.01126 0.03255 0.04433 0.00327 D2 -3.10475 -0.00013 -0.01009 -0.01067 -0.02130 -3.12605 D3 3.01449 0.00480 0.03484 0.08380 0.11917 3.13366 D4 -0.04920 0.00382 0.01348 0.04058 0.05354 0.00434 D5 2.50195 -0.00240 0.03213 0.02463 0.05708 2.55903 D6 -1.72506 -0.00305 0.04309 -0.03148 0.01331 -1.71175 D7 0.38580 0.00539 0.03667 0.09931 0.13287 0.51867 D8 -0.56172 -0.00399 0.01077 -0.02075 -0.00894 -0.57067 D9 1.49445 -0.00464 0.02173 -0.07686 -0.05271 1.44174 D10 -2.67788 0.00379 0.01531 0.05393 0.06686 -2.61102 D11 2.97095 0.00368 0.04643 -0.09513 -0.05131 2.91964 D12 0.90356 0.00094 0.03920 -0.06703 -0.02701 0.87655 D13 -1.32692 0.01023 0.07561 -0.09604 -0.02399 -1.35091 D14 0.98565 -0.00288 0.01724 -0.09423 -0.07864 0.90700 D15 -1.08175 -0.00562 0.01001 -0.06612 -0.05433 -1.13608 D16 2.97095 0.00368 0.04643 -0.09513 -0.05131 2.91964 D17 -1.08175 -0.00562 0.01001 -0.06612 -0.05433 -1.13608 D18 3.13404 -0.00836 0.00278 -0.03802 -0.03003 3.10401 D19 0.90356 0.00094 0.03920 -0.06703 -0.02701 0.87655 D20 -2.67788 0.00379 0.01531 0.05393 0.06686 -2.61102 D21 0.38580 0.00539 0.03667 0.09931 0.13287 0.51867 D22 -0.56172 -0.00399 0.01077 -0.02075 -0.00894 -0.57067 D23 2.50195 -0.00240 0.03213 0.02463 0.05708 2.55903 D24 1.49445 -0.00464 0.02173 -0.07686 -0.05271 1.44174 D25 -1.72506 -0.00305 0.04309 -0.03148 0.01331 -1.71175 D26 -0.04920 0.00382 0.01348 0.04058 0.05354 0.00434 D27 -3.10475 -0.00013 -0.01009 -0.01067 -0.02130 -3.12605 D28 3.01449 0.00480 0.03484 0.08380 0.11917 3.13366 D29 -0.04106 0.00086 0.01126 0.03255 0.04433 0.00327 Item Value Threshold Converged? Maximum Force 0.040825 0.000450 NO RMS Force 0.014948 0.000300 NO Maximum Displacement 0.535239 0.001800 NO RMS Displacement 0.154980 0.001200 NO Predicted change in Energy=-7.164232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109299 2.039141 0.633171 2 1 0 0.973417 1.403562 0.600146 3 1 0 -0.829734 1.594293 0.849670 4 6 0 0.262733 3.333127 0.416145 5 1 0 1.264697 3.669400 0.213543 6 6 0 -0.760163 4.485060 0.413737 7 1 0 -0.184387 5.319735 0.789240 8 1 0 -1.057162 4.701355 -0.604115 9 6 0 -2.024576 4.391720 1.326162 10 1 0 -2.459549 5.381651 1.332435 11 1 0 -1.730459 4.138088 2.336202 12 6 0 -3.205157 3.500294 0.896206 13 1 0 -4.152545 3.871251 1.246787 14 6 0 -3.237037 2.392882 0.176718 15 1 0 -2.367402 1.938431 -0.227947 16 1 0 -4.185813 1.931412 -0.019802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073196 0.000000 3 H 1.061388 1.830298 0.000000 4 C 1.321000 2.064497 2.098802 0.000000 5 H 2.041759 2.316966 3.016184 1.076132 0.000000 6 C 2.605118 3.540576 2.924280 1.540543 2.192131 7 H 3.297410 4.088114 3.781408 2.070200 2.270435 8 H 3.158939 4.055728 3.437884 2.157569 2.669180 9 C 3.250891 4.294665 3.079009 2.679652 3.546686 10 H 4.273210 5.305345 4.151318 3.528011 4.248968 11 H 3.269649 4.219297 3.080905 2.882255 3.700852 12 C 3.631773 4.684487 3.045922 3.504948 4.524844 13 H 4.679366 5.725654 4.047630 4.524845 5.518590 14 C 3.395799 4.345799 2.624065 3.631773 4.679366 15 H 2.624065 3.483230 1.908956 3.045922 4.047630 16 H 4.345799 5.223085 3.483231 4.684487 5.725654 6 7 8 9 10 6 C 0.000000 7 H 1.081297 0.000000 8 H 1.082134 1.756579 0.000000 9 C 1.562041 2.129740 2.181223 0.000000 10 H 2.129740 2.339927 2.485904 1.081297 0.000000 11 H 2.181223 2.485904 3.068560 1.082134 1.756579 12 C 2.679652 3.528010 2.882255 1.540543 2.070200 13 H 3.546686 4.248968 3.700852 2.192131 2.270435 14 C 3.250891 4.273210 3.269649 2.605118 3.297410 15 H 3.079009 4.151318 3.080906 2.924280 3.781408 16 H 4.294665 5.305345 4.219296 3.540576 4.088114 11 12 13 14 15 11 H 0.000000 12 C 2.157569 0.000000 13 H 2.669180 1.076132 0.000000 14 C 3.158939 1.321000 2.041759 0.000000 15 H 3.437884 2.098802 3.016184 1.061388 0.000000 16 H 4.055729 2.064497 2.316966 1.073196 1.830298 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.664822 -1.177494 0.333510 2 1 0 2.568639 -1.739493 0.471430 3 1 0 0.745407 -1.638189 0.596152 4 6 0 1.746812 0.052702 -0.140767 5 1 0 2.735116 0.415004 -0.364488 6 6 0 0.653544 1.099480 -0.427636 7 1 0 1.151175 2.034195 -0.208831 8 1 0 0.403419 1.080353 -1.480293 9 6 0 -0.653544 1.099480 0.427637 10 1 0 -1.151175 2.034195 0.208831 11 1 0 -0.403419 1.080353 1.480293 12 6 0 -1.746812 0.052702 0.140766 13 1 0 -2.735116 0.415004 0.364487 14 6 0 -1.664822 -1.177494 -0.333510 15 1 0 -0.745407 -1.638189 -0.596151 16 1 0 -2.568639 -1.739493 -0.471431 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1373872 2.5788544 1.8899533 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 219.7610557603 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= 9.78D-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\kfl13\Desktop\3Y-Transition State Computation\gauche cope opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.000000 0.014592 0.000000 Ang= 1.67 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=4723759. 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) = -231.675000897 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 0.005387185 0.012771912 -0.000296154 2 1 -0.001973929 -0.003470588 0.000431632 3 1 -0.002658292 -0.003973415 0.004377550 4 6 -0.006902882 -0.001292106 0.000780016 5 1 0.000083541 0.002155259 -0.002063949 6 6 0.004565983 -0.016303555 0.010014015 7 1 -0.003022506 0.007753114 -0.002788020 8 1 -0.000555752 0.000882090 -0.001522408 9 6 -0.006603156 -0.010095291 -0.015537644 10 1 0.004042353 0.005462618 0.005553256 11 1 0.000632310 0.000109890 0.001729961 12 6 0.006658575 -0.001873604 -0.001442416 13 1 0.000170786 0.001140534 0.002753527 14 6 -0.003457313 0.012235598 0.005528737 15 1 0.002178548 -0.002242586 -0.005678203 16 1 0.001454549 -0.003259870 -0.001839902 ------------------------------------------------------------------- Cartesian Forces: Max 0.016303555 RMS 0.005688344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009415423 RMS 0.003683991 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.28D-02 DEPred=-7.16D-03 R= 3.19D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-01 DXNew= 5.0454D-01 1.5761D+00 Trust test= 3.19D+00 RLast= 5.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00363 0.01248 0.01251 Eigenvalues --- 0.02681 0.02682 0.02682 0.02772 0.03245 Eigenvalues --- 0.04373 0.05147 0.05258 0.10259 0.10279 Eigenvalues --- 0.13483 0.14515 0.15911 0.15999 0.16000 Eigenvalues --- 0.16000 0.16106 0.16902 0.20641 0.22000 Eigenvalues --- 0.22165 0.27781 0.28519 0.29096 0.36596 Eigenvalues --- 0.37187 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37525 0.50110 Eigenvalues --- 0.53930 0.62495 RFO step: Lambda=-1.71261552D-02 EMin= 2.34646550D-03 Quartic linear search produced a step of -0.00121. Iteration 1 RMS(Cart)= 0.31254008 RMS(Int)= 0.03569093 Iteration 2 RMS(Cart)= 0.06953019 RMS(Int)= 0.00167559 Iteration 3 RMS(Cart)= 0.00273762 RMS(Int)= 0.00107477 Iteration 4 RMS(Cart)= 0.00000583 RMS(Int)= 0.00107476 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02805 0.00045 -0.00001 -0.00159 -0.00159 2.02646 R2 2.00573 0.00491 -0.00002 0.02127 0.02125 2.02698 R3 2.49633 -0.00457 0.00007 0.02181 0.02188 2.51821 R4 2.03359 0.00114 -0.00001 -0.00233 -0.00235 2.03125 R5 2.91120 -0.00865 0.00012 -0.03353 -0.03341 2.87780 R6 2.04336 0.00341 -0.00002 -0.00095 -0.00097 2.04239 R7 2.04494 0.00176 -0.00002 -0.00599 -0.00601 2.03892 R8 2.95183 -0.00942 -0.00003 -0.05108 -0.05110 2.90073 R9 2.04336 0.00341 -0.00002 -0.00095 -0.00097 2.04239 R10 2.04494 0.00176 -0.00002 -0.00599 -0.00601 2.03892 R11 2.91120 -0.00865 0.00012 -0.03353 -0.03341 2.87780 R12 2.03359 0.00114 -0.00001 -0.00233 -0.00235 2.03125 R13 2.49633 -0.00457 0.00007 0.02181 0.02188 2.51821 R14 2.00573 0.00491 -0.00002 0.02127 0.02125 2.02698 R15 2.02805 0.00045 -0.00001 -0.00159 -0.00159 2.02646 A1 2.06057 -0.00448 0.00001 -0.01007 -0.01037 2.05020 A2 2.07321 0.00358 0.00000 0.03047 0.03016 2.10337 A3 2.14936 0.00088 -0.00001 -0.02083 -0.02114 2.12821 A4 2.03216 0.00287 -0.00009 0.04854 0.04823 2.08039 A5 2.28576 -0.00141 0.00009 -0.10163 -0.10175 2.18400 A6 1.96521 -0.00148 -0.00001 0.05273 0.05251 2.01773 A7 1.79578 0.00237 -0.00010 0.07637 0.07752 1.87330 A8 1.91045 0.00505 0.00013 0.03325 0.02969 1.94015 A9 2.08504 -0.00552 -0.00001 -0.10156 -0.10158 1.98346 A10 1.89494 -0.00247 0.00005 -0.02226 -0.02340 1.87154 A11 1.84866 0.00227 0.00014 0.03740 0.04031 1.88898 A12 1.91687 -0.00155 -0.00018 -0.01328 -0.01458 1.90229 A13 1.84866 0.00227 0.00014 0.03740 0.04031 1.88898 A14 1.91687 -0.00155 -0.00018 -0.01328 -0.01458 1.90229 A15 2.08504 -0.00552 -0.00001 -0.10156 -0.10158 1.98346 A16 1.89494 -0.00247 0.00005 -0.02226 -0.02340 1.87154 A17 1.79578 0.00237 -0.00010 0.07637 0.07752 1.87330 A18 1.91045 0.00505 0.00013 0.03325 0.02969 1.94015 A19 1.96521 -0.00148 -0.00001 0.05273 0.05251 2.01773 A20 2.28576 -0.00141 0.00009 -0.10163 -0.10175 2.18400 A21 2.03216 0.00287 -0.00009 0.04854 0.04823 2.08039 A22 2.14936 0.00088 -0.00001 -0.02083 -0.02114 2.12821 A23 2.07321 0.00358 0.00000 0.03047 0.03016 2.10337 A24 2.06057 -0.00448 0.00001 -0.01007 -0.01037 2.05020 D1 0.00327 -0.00105 -0.00005 -0.03063 -0.03072 -0.02745 D2 -3.12605 0.00034 0.00003 0.00882 0.00886 -3.11719 D3 3.13366 -0.00343 -0.00014 -0.07770 -0.07786 3.05580 D4 0.00434 -0.00204 -0.00006 -0.03825 -0.03828 -0.03395 D5 2.55903 -0.00355 -0.00007 -0.16860 -0.17016 2.38887 D6 -1.71175 -0.00306 -0.00002 -0.14190 -0.14100 -1.85275 D7 0.51867 -0.00520 -0.00016 -0.21818 -0.21772 0.30095 D8 -0.57067 -0.00221 0.00001 -0.13035 -0.13187 -0.70253 D9 1.44174 -0.00173 0.00006 -0.10366 -0.10271 1.33903 D10 -2.61102 -0.00387 -0.00008 -0.17994 -0.17944 -2.79046 D11 2.91964 -0.00481 0.00006 -0.15600 -0.15690 2.76274 D12 0.87655 -0.00237 0.00003 -0.14370 -0.14379 0.73276 D13 -1.35091 -0.00325 0.00003 -0.08841 -0.09055 -1.44146 D14 0.90700 -0.00636 0.00009 -0.22359 -0.22326 0.68374 D15 -1.13608 -0.00393 0.00007 -0.21129 -0.21014 -1.34623 D16 2.91964 -0.00481 0.00006 -0.15600 -0.15690 2.76274 D17 -1.13608 -0.00393 0.00007 -0.21129 -0.21014 -1.34623 D18 3.10401 -0.00149 0.00004 -0.19899 -0.19702 2.90699 D19 0.87655 -0.00237 0.00003 -0.14370 -0.14379 0.73276 D20 -2.61102 -0.00387 -0.00008 -0.17994 -0.17944 -2.79046 D21 0.51867 -0.00520 -0.00016 -0.21818 -0.21772 0.30095 D22 -0.57067 -0.00221 0.00001 -0.13035 -0.13187 -0.70253 D23 2.55903 -0.00355 -0.00007 -0.16860 -0.17016 2.38887 D24 1.44174 -0.00173 0.00006 -0.10366 -0.10271 1.33903 D25 -1.71175 -0.00306 -0.00002 -0.14190 -0.14100 -1.85275 D26 0.00434 -0.00204 -0.00006 -0.03825 -0.03829 -0.03395 D27 -3.12605 0.00034 0.00003 0.00882 0.00886 -3.11719 D28 3.13366 -0.00343 -0.00014 -0.07770 -0.07786 3.05580 D29 0.00327 -0.00105 -0.00005 -0.03063 -0.03072 -0.02745 Item Value Threshold Converged? Maximum Force 0.009415 0.000450 NO RMS Force 0.003684 0.000300 NO Maximum Displacement 1.146602 0.001800 NO RMS Displacement 0.338648 0.001200 NO Predicted change in Energy=-1.443659D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051833 2.115344 0.917093 2 1 0 0.711093 1.361992 0.898453 3 1 0 -0.952291 1.894346 1.456426 4 6 0 0.153099 3.300226 0.342785 5 1 0 1.102859 3.502222 -0.118238 6 6 0 -0.841931 4.453017 0.332571 7 1 0 -0.288284 5.358069 0.538609 8 1 0 -1.293568 4.569121 -0.640404 9 6 0 -1.950945 4.318335 1.385268 10 1 0 -2.358906 5.301163 1.574247 11 1 0 -1.517294 3.969159 2.309477 12 6 0 -3.103861 3.425147 0.946959 13 1 0 -4.027329 3.563856 1.479270 14 6 0 -3.057795 2.551358 -0.058101 15 1 0 -2.183454 2.433915 -0.668248 16 1 0 -3.923401 1.974132 -0.317867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072354 0.000000 3 H 1.072634 1.833461 0.000000 4 C 1.332581 2.092098 2.106794 0.000000 5 H 2.080543 2.401609 3.047700 1.074890 0.000000 6 C 2.535870 3.505216 2.796789 1.522865 2.211210 7 H 3.273290 4.134836 3.644266 2.113737 2.410579 8 H 3.160495 4.083188 3.415785 2.160926 2.674657 9 C 2.946011 4.007917 2.622613 2.559359 3.500327 10 H 3.987966 5.039708 3.687662 3.439537 4.252588 11 H 2.742798 3.708641 2.313391 2.665626 3.602365 12 C 3.321348 4.337377 2.689268 3.314879 4.340170 13 H 4.268349 5.257205 3.499093 4.340171 5.373515 14 C 3.190128 4.066215 2.675557 3.321347 4.268348 15 H 2.675556 3.461499 2.514187 2.689268 3.499092 16 H 4.066215 4.830392 3.461499 4.337377 5.257204 6 7 8 9 10 6 C 0.000000 7 H 1.080784 0.000000 8 H 1.078952 1.738708 0.000000 9 C 1.534999 2.135959 2.144385 0.000000 10 H 2.135959 2.315871 2.564276 1.080784 0.000000 11 H 2.144385 2.564276 3.018577 1.078952 1.738708 12 C 2.559359 3.439537 2.665626 1.522865 2.113737 13 H 3.500327 4.252588 3.602364 2.211210 2.410579 14 C 2.946011 3.987967 2.742798 2.535870 3.273290 15 H 2.622613 3.687662 2.313391 2.796789 3.644266 16 H 4.007917 5.039708 3.708641 3.505216 4.134836 11 12 13 14 15 11 H 0.000000 12 C 2.160926 0.000000 13 H 2.674657 1.074890 0.000000 14 C 3.160495 1.332581 2.080543 0.000000 15 H 3.415785 2.106794 3.047700 1.072634 0.000000 16 H 4.083188 2.092098 2.401609 1.072354 1.833461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502794 -1.059633 0.534638 2 1 0 2.318201 -1.741265 0.677582 3 1 0 0.608053 -1.233010 1.100253 4 6 0 1.635453 -0.005011 -0.269071 5 1 0 2.578867 0.169527 -0.753730 6 6 0 0.560540 1.043110 -0.524262 7 1 0 1.042559 2.010238 -0.503872 8 1 0 0.124906 0.923711 -1.504111 9 6 0 -0.560540 1.043110 0.524262 10 1 0 -1.042558 2.010238 0.503872 11 1 0 -0.124906 0.923711 1.504111 12 6 0 -1.635453 -0.005011 0.269070 13 1 0 -2.578867 0.169527 0.753730 14 6 0 -1.502794 -1.059633 -0.534638 15 1 0 -0.608052 -1.233011 -1.100252 16 1 0 -2.318201 -1.741265 -0.677582 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2137696 2.8405365 2.2430787 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 225.8665289240 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= 7.82D-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\kfl13\Desktop\3Y-Transition State Computation\gauche cope opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 -0.004735 0.000000 Ang= -0.54 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=4724083. 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) = -231.682781711 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 0.009602764 0.020601634 -0.003627946 2 1 -0.000113134 -0.001480534 0.000542074 3 1 0.001438100 -0.002797917 -0.003857326 4 6 -0.006317774 -0.015069480 0.009079754 5 1 -0.000918184 -0.001141502 -0.004206183 6 6 0.009008923 -0.005120690 0.008342775 7 1 0.002131518 0.003733986 -0.000451919 8 1 0.000730771 -0.000084038 -0.005068236 9 6 -0.009402936 0.000014915 -0.009411095 10 1 -0.001572243 0.003513394 0.001968344 11 1 -0.000890753 -0.001989077 0.004634464 12 6 0.004309816 -0.010950762 -0.014524168 13 1 0.000610541 -0.002845117 0.003372032 14 6 -0.006576458 0.018615029 0.011833563 15 1 -0.001951797 -0.003859061 0.002464413 16 1 -0.000089152 -0.001140780 -0.001090548 ------------------------------------------------------------------- Cartesian Forces: Max 0.020601634 RMS 0.006916954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019186844 RMS 0.006138511 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.78D-03 DEPred=-1.44D-02 R= 5.39D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-01 DXNew= 8.4853D-01 2.4837D+00 Trust test= 5.39D-01 RLast= 8.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.01017 0.01257 0.01637 Eigenvalues --- 0.02681 0.02685 0.02692 0.03615 0.03818 Eigenvalues --- 0.04545 0.05323 0.05755 0.09348 0.09492 Eigenvalues --- 0.12886 0.13173 0.14743 0.15988 0.16000 Eigenvalues --- 0.16000 0.16066 0.16798 0.20518 0.21988 Eigenvalues --- 0.22003 0.25495 0.28519 0.29092 0.36567 Eigenvalues --- 0.36633 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37373 0.50566 Eigenvalues --- 0.53930 0.71486 RFO step: Lambda=-5.60336772D-03 EMin= 2.36824051D-03 Quartic linear search produced a step of -0.17691. Iteration 1 RMS(Cart)= 0.05039254 RMS(Int)= 0.00144384 Iteration 2 RMS(Cart)= 0.00169927 RMS(Int)= 0.00061308 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00061308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02646 0.00095 0.00028 0.00149 0.00177 2.02823 R2 2.02698 -0.00257 -0.00376 0.00374 -0.00002 2.02697 R3 2.51821 -0.01919 -0.00387 -0.02129 -0.02516 2.49305 R4 2.03125 0.00078 0.00042 0.00125 0.00166 2.03291 R5 2.87780 0.00231 0.00591 -0.00759 -0.00168 2.87611 R6 2.04239 0.00413 0.00017 0.00953 0.00971 2.05209 R7 2.03892 0.00426 0.00106 0.00735 0.00842 2.04734 R8 2.90073 0.01061 0.00904 0.00403 0.01307 2.91380 R9 2.04239 0.00413 0.00017 0.00953 0.00971 2.05209 R10 2.03892 0.00426 0.00106 0.00735 0.00842 2.04734 R11 2.87780 0.00231 0.00591 -0.00759 -0.00168 2.87611 R12 2.03125 0.00078 0.00042 0.00125 0.00166 2.03291 R13 2.51821 -0.01919 -0.00387 -0.02129 -0.02516 2.49305 R14 2.02698 -0.00257 -0.00376 0.00374 -0.00002 2.02697 R15 2.02646 0.00095 0.00028 0.00149 0.00177 2.02823 A1 2.05020 -0.00236 0.00183 -0.01642 -0.01595 2.03425 A2 2.10337 0.00019 -0.00534 0.01824 0.01155 2.11492 A3 2.12821 0.00233 0.00374 0.00267 0.00505 2.13327 A4 2.08039 -0.00644 -0.00853 -0.00022 -0.00929 2.07110 A5 2.18400 0.01328 0.01800 0.00701 0.02447 2.20848 A6 2.01773 -0.00683 -0.00929 -0.00436 -0.01419 2.00353 A7 1.87330 -0.00747 -0.01371 0.02547 0.01053 1.88383 A8 1.94015 -0.00527 -0.00525 -0.02164 -0.02591 1.91424 A9 1.98346 0.01795 0.01797 0.02076 0.03830 2.02176 A10 1.87154 0.00159 0.00414 -0.02096 -0.01652 1.85502 A11 1.88898 -0.00303 -0.00713 0.02216 0.01369 1.90266 A12 1.90229 -0.00454 0.00258 -0.02599 -0.02284 1.87945 A13 1.88898 -0.00303 -0.00713 0.02216 0.01369 1.90266 A14 1.90229 -0.00454 0.00258 -0.02599 -0.02284 1.87945 A15 1.98346 0.01795 0.01797 0.02076 0.03830 2.02176 A16 1.87154 0.00159 0.00414 -0.02096 -0.01652 1.85502 A17 1.87330 -0.00747 -0.01371 0.02547 0.01053 1.88383 A18 1.94015 -0.00527 -0.00525 -0.02164 -0.02591 1.91424 A19 2.01773 -0.00683 -0.00929 -0.00436 -0.01419 2.00353 A20 2.18400 0.01328 0.01800 0.00701 0.02447 2.20848 A21 2.08039 -0.00644 -0.00853 -0.00022 -0.00929 2.07110 A22 2.12821 0.00233 0.00374 0.00267 0.00505 2.13327 A23 2.10337 0.00019 -0.00534 0.01824 0.01155 2.11492 A24 2.05020 -0.00236 0.00183 -0.01642 -0.01595 2.03425 D1 -0.02745 -0.00004 0.00543 0.01902 0.02451 -0.00293 D2 -3.11719 -0.00025 -0.00157 -0.04015 -0.04173 3.12426 D3 3.05580 0.00324 0.01377 0.11197 0.12576 -3.10163 D4 -0.03395 0.00303 0.00677 0.05280 0.05952 0.02557 D5 2.38887 0.00100 0.03010 -0.02627 0.00424 2.39311 D6 -1.85275 -0.00440 0.02494 -0.04823 -0.02340 -1.87614 D7 0.30095 -0.00103 0.03852 -0.08393 -0.04578 0.25517 D8 -0.70253 0.00081 0.02333 -0.08365 -0.05986 -0.76239 D9 1.33903 -0.00459 0.01817 -0.10560 -0.08750 1.25153 D10 -2.79046 -0.00122 0.03174 -0.14131 -0.10988 -2.90034 D11 2.76274 -0.00361 0.02776 -0.02778 0.00018 2.76292 D12 0.73276 -0.00140 0.02544 -0.00106 0.02460 0.75737 D13 -1.44146 -0.00393 0.01602 0.03227 0.04915 -1.39231 D14 0.68374 -0.00329 0.03950 -0.08782 -0.04878 0.63497 D15 -1.34623 -0.00108 0.03718 -0.06111 -0.02436 -1.37059 D16 2.76274 -0.00361 0.02776 -0.02778 0.00018 2.76292 D17 -1.34623 -0.00108 0.03718 -0.06111 -0.02436 -1.37059 D18 2.90699 0.00114 0.03486 -0.03439 0.00006 2.90705 D19 0.73276 -0.00140 0.02544 -0.00106 0.02460 0.75737 D20 -2.79046 -0.00122 0.03174 -0.14131 -0.10988 -2.90034 D21 0.30095 -0.00103 0.03852 -0.08393 -0.04578 0.25517 D22 -0.70253 0.00081 0.02333 -0.08365 -0.05986 -0.76239 D23 2.38887 0.00100 0.03010 -0.02627 0.00424 2.39311 D24 1.33903 -0.00459 0.01817 -0.10560 -0.08750 1.25153 D25 -1.85275 -0.00440 0.02494 -0.04823 -0.02340 -1.87614 D26 -0.03395 0.00303 0.00677 0.05280 0.05951 0.02557 D27 -3.11719 -0.00025 -0.00157 -0.04015 -0.04173 3.12426 D28 3.05580 0.00324 0.01377 0.11197 0.12576 -3.10163 D29 -0.02745 -0.00004 0.00543 0.01902 0.02451 -0.00293 Item Value Threshold Converged? Maximum Force 0.019187 0.000450 NO RMS Force 0.006139 0.000300 NO Maximum Displacement 0.129168 0.001800 NO RMS Displacement 0.050178 0.001200 NO Predicted change in Energy=-3.424594D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004849 2.117407 0.925569 2 1 0 0.759729 1.356834 0.865256 3 1 0 -0.907795 1.848964 1.421091 4 6 0 0.183378 3.302136 0.373296 5 1 0 1.107571 3.497551 -0.141452 6 6 0 -0.807831 4.457061 0.365969 7 1 0 -0.258634 5.370414 0.574278 8 1 0 -1.225215 4.573304 -0.627030 9 6 0 -1.983035 4.340323 1.357318 10 1 0 -2.385307 5.330917 1.547386 11 1 0 -1.583845 3.988327 2.300988 12 6 0 -3.132578 3.443491 0.920686 13 1 0 -4.033389 3.551066 1.498830 14 6 0 -3.113270 2.564939 -0.063303 15 1 0 -2.235205 2.385289 -0.652583 16 1 0 -3.973265 1.963380 -0.287999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073291 0.000000 3 H 1.072624 1.825316 0.000000 4 C 1.319265 2.087679 2.097676 0.000000 5 H 2.063813 2.391050 3.036623 1.075771 0.000000 6 C 2.539209 3.509693 2.815217 1.521974 2.201568 7 H 3.282511 4.150970 3.679553 2.124510 2.426191 8 H 3.155162 4.063569 3.423095 2.144913 2.614368 9 C 3.013212 4.082412 2.714237 2.596051 3.536725 10 H 4.052918 5.113696 3.784573 3.477439 4.291107 11 H 2.813551 3.805052 2.410008 2.703689 3.667437 12 C 3.406166 4.416703 2.782550 3.363805 4.371489 13 H 4.323352 5.309430 3.559850 4.371489 5.396559 14 C 3.301639 4.161954 2.753210 3.406166 4.323352 15 H 2.753211 3.511579 2.519879 2.782550 3.559850 16 H 4.161954 4.909086 3.511579 4.416703 5.309430 6 7 8 9 10 6 C 0.000000 7 H 1.085921 0.000000 8 H 1.083405 1.735743 0.000000 9 C 1.541916 2.155875 2.136868 0.000000 10 H 2.155875 2.339067 2.578347 1.085921 0.000000 11 H 2.136868 2.578347 3.007341 1.083405 1.735743 12 C 2.596051 3.477439 2.703689 1.521974 2.124510 13 H 3.536725 4.291107 3.667437 2.201568 2.426191 14 C 3.013212 4.052918 2.813551 2.539209 3.282512 15 H 2.714237 3.784573 2.410008 2.815217 3.679553 16 H 4.082412 5.113696 3.805053 3.509693 4.150970 11 12 13 14 15 11 H 0.000000 12 C 2.144913 0.000000 13 H 2.614368 1.075771 0.000000 14 C 3.155162 1.319265 2.063813 0.000000 15 H 3.423096 2.097676 3.036623 1.072624 0.000000 16 H 4.063569 2.087679 2.391050 1.073291 1.825316 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.564140 -1.058515 0.527894 2 1 0 2.373993 -1.756313 0.623649 3 1 0 0.666888 -1.288066 1.068975 4 6 0 1.662394 -0.001532 -0.255427 5 1 0 2.576837 0.153685 -0.800390 6 6 0 0.588675 1.049549 -0.497833 7 1 0 1.065784 2.024908 -0.481573 8 1 0 0.178023 0.928777 -1.493095 9 6 0 -0.588675 1.049549 0.497833 10 1 0 -1.065784 2.024908 0.481573 11 1 0 -0.178022 0.928776 1.493095 12 6 0 -1.662394 -0.001532 0.255427 13 1 0 -2.576837 0.153685 0.800390 14 6 0 -1.564140 -1.058515 -0.527894 15 1 0 -0.666888 -1.288066 -1.068975 16 1 0 -2.373993 -1.756313 -0.623649 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2386930 2.7333378 2.1569219 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 224.4339782989 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= 7.90D-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\kfl13\Desktop\3Y-Transition State Computation\gauche cope opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001424 0.000000 Ang= -0.16 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=4723881. 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) = -231.685999147 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 0.000187635 0.002894189 -0.001659365 2 1 0.000644157 0.000202615 0.000863936 3 1 0.001877785 0.000116645 0.001136970 4 6 -0.003570366 -0.001818642 0.000687206 5 1 0.000289287 0.001241457 -0.000392470 6 6 -0.000358244 -0.001906332 -0.000965686 7 1 -0.000037869 -0.000287478 0.001485795 8 1 0.002184062 0.000045635 -0.003937735 9 6 0.000044185 -0.002163326 0.000114155 10 1 0.000040882 0.000326507 -0.001477632 11 1 -0.002273715 -0.001207351 0.003694664 12 6 0.003283617 -0.001897299 -0.001464715 13 1 -0.000115548 0.001009889 0.000863545 14 6 0.000188926 0.001986056 0.002680487 15 1 -0.001804312 0.000834906 -0.000937873 16 1 -0.000580482 0.000622529 -0.000691282 ------------------------------------------------------------------- Cartesian Forces: Max 0.003937735 RMS 0.001617232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004388418 RMS 0.002009107 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.22D-03 DEPred=-3.42D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 1.4270D+00 1.0102D+00 Trust test= 9.40D-01 RLast= 3.37D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.01073 0.01255 0.01585 Eigenvalues --- 0.02681 0.02687 0.02696 0.03543 0.03594 Eigenvalues --- 0.04718 0.05236 0.07648 0.09725 0.09848 Eigenvalues --- 0.13119 0.13282 0.14217 0.15999 0.16000 Eigenvalues --- 0.16000 0.16057 0.17106 0.20707 0.21996 Eigenvalues --- 0.22000 0.25588 0.28519 0.28986 0.36258 Eigenvalues --- 0.36624 0.37192 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37384 0.47986 Eigenvalues --- 0.53930 0.56170 RFO step: Lambda=-1.54218405D-03 EMin= 2.33597629D-03 Quartic linear search produced a step of 0.03202. Iteration 1 RMS(Cart)= 0.04559826 RMS(Int)= 0.00097353 Iteration 2 RMS(Cart)= 0.00208532 RMS(Int)= 0.00009238 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00009237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02823 0.00026 0.00006 0.00063 0.00069 2.02892 R2 2.02697 -0.00110 0.00000 -0.00089 -0.00089 2.02607 R3 2.49305 -0.00311 -0.00081 -0.00660 -0.00741 2.48564 R4 2.03291 0.00066 0.00005 0.00125 0.00130 2.03421 R5 2.87611 -0.00237 -0.00005 -0.00930 -0.00936 2.86676 R6 2.05209 0.00002 0.00031 0.00120 0.00151 2.05360 R7 2.04734 0.00277 0.00027 0.00781 0.00808 2.05542 R8 2.91380 0.00275 0.00042 0.00609 0.00651 2.92031 R9 2.05209 0.00002 0.00031 0.00120 0.00151 2.05360 R10 2.04734 0.00277 0.00027 0.00781 0.00808 2.05542 R11 2.87611 -0.00237 -0.00005 -0.00930 -0.00936 2.86676 R12 2.03291 0.00066 0.00005 0.00125 0.00130 2.03421 R13 2.49305 -0.00311 -0.00081 -0.00660 -0.00741 2.48564 R14 2.02697 -0.00110 0.00000 -0.00089 -0.00089 2.02607 R15 2.02823 0.00026 0.00006 0.00063 0.00069 2.02892 A1 2.03425 -0.00050 -0.00051 -0.00549 -0.00621 2.02805 A2 2.11492 -0.00060 0.00037 0.00404 0.00420 2.11912 A3 2.13327 0.00119 0.00016 0.00276 0.00272 2.13598 A4 2.07110 -0.00101 -0.00030 0.00180 0.00132 2.07242 A5 2.20848 0.00439 0.00078 0.00749 0.00810 2.21657 A6 2.00353 -0.00336 -0.00045 -0.00887 -0.00951 1.99402 A7 1.88383 -0.00258 0.00034 -0.00784 -0.00755 1.87628 A8 1.91424 -0.00178 -0.00083 -0.01104 -0.01200 1.90224 A9 2.02176 0.00402 0.00123 0.00865 0.00985 2.03160 A10 1.85502 0.00044 -0.00053 -0.00253 -0.00311 1.85191 A11 1.90266 -0.00166 0.00044 -0.00505 -0.00460 1.89807 A12 1.87945 0.00132 -0.00073 0.01688 0.01617 1.89563 A13 1.90266 -0.00166 0.00044 -0.00505 -0.00460 1.89807 A14 1.87945 0.00132 -0.00073 0.01688 0.01617 1.89563 A15 2.02176 0.00402 0.00123 0.00865 0.00985 2.03160 A16 1.85502 0.00044 -0.00053 -0.00253 -0.00311 1.85191 A17 1.88383 -0.00258 0.00034 -0.00784 -0.00755 1.87628 A18 1.91424 -0.00178 -0.00083 -0.01104 -0.01200 1.90224 A19 2.00353 -0.00336 -0.00045 -0.00887 -0.00951 1.99402 A20 2.20848 0.00439 0.00078 0.00749 0.00810 2.21657 A21 2.07110 -0.00101 -0.00030 0.00180 0.00132 2.07242 A22 2.13327 0.00119 0.00016 0.00276 0.00272 2.13598 A23 2.11492 -0.00060 0.00037 0.00404 0.00420 2.11912 A24 2.03425 -0.00050 -0.00051 -0.00549 -0.00621 2.02805 D1 -0.00293 0.00021 0.00078 0.01072 0.01145 0.00852 D2 3.12426 0.00166 -0.00134 0.04821 0.04693 -3.11199 D3 -3.10163 -0.00220 0.00403 -0.02650 -0.02252 -3.12415 D4 0.02557 -0.00075 0.00191 0.01100 0.01295 0.03852 D5 2.39311 -0.00182 0.00014 -0.08807 -0.08793 2.30518 D6 -1.87614 -0.00366 -0.00075 -0.10121 -0.10184 -1.97799 D7 0.25517 -0.00041 -0.00147 -0.08132 -0.08278 0.17239 D8 -0.76239 -0.00041 -0.00192 -0.05176 -0.05375 -0.81614 D9 1.25153 -0.00225 -0.00280 -0.06490 -0.06766 1.18387 D10 -2.90034 0.00100 -0.00352 -0.04501 -0.04860 -2.94893 D11 2.76292 -0.00165 0.00001 0.05502 0.05498 2.81790 D12 0.75737 -0.00201 0.00079 0.05167 0.05247 0.80984 D13 -1.39231 -0.00351 0.00157 0.04684 0.04835 -1.34396 D14 0.63497 0.00021 -0.00156 0.06320 0.06162 0.69658 D15 -1.37059 -0.00015 -0.00078 0.05985 0.05911 -1.31148 D16 2.76292 -0.00165 0.00001 0.05502 0.05498 2.81790 D17 -1.37059 -0.00015 -0.00078 0.05985 0.05911 -1.31148 D18 2.90705 -0.00051 0.00000 0.05650 0.05660 2.96365 D19 0.75737 -0.00201 0.00079 0.05167 0.05247 0.80984 D20 -2.90034 0.00100 -0.00352 -0.04501 -0.04860 -2.94893 D21 0.25517 -0.00041 -0.00147 -0.08132 -0.08278 0.17239 D22 -0.76239 -0.00041 -0.00192 -0.05176 -0.05375 -0.81614 D23 2.39311 -0.00182 0.00014 -0.08807 -0.08793 2.30518 D24 1.25153 -0.00225 -0.00280 -0.06490 -0.06766 1.18387 D25 -1.87614 -0.00366 -0.00075 -0.10121 -0.10184 -1.97799 D26 0.02557 -0.00075 0.00191 0.01100 0.01295 0.03852 D27 3.12426 0.00166 -0.00134 0.04821 0.04693 -3.11199 D28 -3.10163 -0.00220 0.00403 -0.02650 -0.02252 -3.12415 D29 -0.00293 0.00021 0.00078 0.01072 0.01145 0.00852 Item Value Threshold Converged? Maximum Force 0.004388 0.000450 NO RMS Force 0.002009 0.000300 NO Maximum Displacement 0.140157 0.001800 NO RMS Displacement 0.045744 0.001200 NO Predicted change in Energy=-8.513131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026623 2.120184 0.946808 2 1 0 0.790711 1.367448 0.898884 3 1 0 -0.857879 1.862562 1.495259 4 6 0 0.173786 3.285244 0.354261 5 1 0 1.079912 3.475991 -0.194661 6 6 0 -0.801790 4.446873 0.369324 7 1 0 -0.237369 5.344643 0.606795 8 1 0 -1.193268 4.593349 -0.634839 9 6 0 -1.990403 4.333326 1.350367 10 1 0 -2.409119 5.323677 1.507962 11 1 0 -1.612722 4.008057 2.317119 12 6 0 -3.126164 3.419201 0.931104 13 1 0 -4.010851 3.506270 1.538156 14 6 0 -3.133735 2.579121 -0.080994 15 1 0 -2.280273 2.434505 -0.713608 16 1 0 -4.001300 1.990949 -0.313638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073657 0.000000 3 H 1.072153 1.821716 0.000000 4 C 1.315345 2.086900 2.095288 0.000000 5 H 2.061694 2.392787 3.035460 1.076459 0.000000 6 C 2.536382 3.507043 2.819493 1.517023 2.191232 7 H 3.253066 4.118294 3.646819 2.115171 2.422689 8 H 3.179038 4.085941 3.479511 2.135017 2.570914 9 C 3.021465 4.090826 2.721815 2.602771 3.542453 10 H 4.063262 5.124611 3.792865 3.486780 4.299560 11 H 2.851187 3.841965 2.418345 2.750797 3.720540 12 C 3.409949 4.421836 2.808293 3.352665 4.354497 13 H 4.309538 5.295113 3.555959 4.354497 5.377680 14 C 3.354826 4.222510 2.859641 3.409949 4.309538 15 H 2.859641 3.629006 2.688757 2.808293 3.555959 16 H 4.222509 4.982201 3.629006 4.421836 5.295113 6 7 8 9 10 6 C 0.000000 7 H 1.086718 0.000000 8 H 1.087682 1.737769 0.000000 9 C 1.545360 2.156105 2.155012 0.000000 10 H 2.156105 2.351391 2.569682 1.086718 0.000000 11 H 2.155012 2.569682 3.038513 1.087682 1.737769 12 C 2.602771 3.486780 2.750797 1.517023 2.115171 13 H 3.542453 4.299560 3.720540 2.191232 2.422689 14 C 3.021465 4.063262 2.851187 2.536382 3.253066 15 H 2.721815 3.792865 2.418345 2.819493 3.646819 16 H 4.090826 5.124611 3.841965 3.507043 4.118294 11 12 13 14 15 11 H 0.000000 12 C 2.135017 0.000000 13 H 2.570914 1.076459 0.000000 14 C 3.179038 1.315345 2.061694 0.000000 15 H 3.479511 2.095288 3.035460 1.072153 0.000000 16 H 4.085941 2.086900 2.392787 1.073657 1.821716 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588038 -1.045216 0.540232 2 1 0 2.406834 -1.732140 0.642444 3 1 0 0.720229 -1.251276 1.135176 4 6 0 1.652989 -0.018017 -0.278778 5 1 0 2.547379 0.124303 -0.860651 6 6 0 0.592959 1.045356 -0.495413 7 1 0 1.086218 2.012609 -0.449879 8 1 0 0.201052 0.953764 -1.505895 9 6 0 -0.592959 1.045356 0.495413 10 1 0 -1.086218 2.012609 0.449879 11 1 0 -0.201052 0.953764 1.505895 12 6 0 -1.652989 -0.018017 0.278778 13 1 0 -2.547379 0.124303 0.860651 14 6 0 -1.588038 -1.045216 -0.540232 15 1 0 -0.720229 -1.251276 -1.135176 16 1 0 -2.406834 -1.732140 -0.642444 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2459901 2.6958886 2.1551487 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 224.1858579804 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= 7.81D-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\kfl13\Desktop\3Y-Transition State Computation\gauche cope opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.002488 0.000000 Ang= -0.29 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=4723851. 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) = -231.686991177 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 0.000066803 -0.001056303 0.002198482 2 1 0.000075223 0.000114192 -0.000803977 3 1 0.000618155 0.000163376 0.000369345 4 6 0.000149568 0.001423481 0.001160300 5 1 -0.000038752 0.000467054 -0.000731874 6 6 -0.003055829 -0.001305324 -0.002597111 7 1 -0.000629453 -0.000155764 0.001288952 8 1 0.000810267 0.000348039 -0.000139046 9 6 0.002749346 -0.002666249 0.001766108 10 1 0.000639063 0.000280289 -0.001262898 11 1 -0.000754183 0.000378762 0.000291122 12 6 0.000097114 0.001773126 -0.000491450 13 1 0.000084465 0.000125342 0.000855823 14 6 -0.000153723 -0.000069978 -0.002434116 15 1 -0.000575748 0.000386021 -0.000254404 16 1 -0.000082318 -0.000206064 0.000784745 ------------------------------------------------------------------- Cartesian Forces: Max 0.003055829 RMS 0.001154337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002700201 RMS 0.000952421 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 Update second derivatives using D2CorX and points 5 6 7 DE= -9.92D-04 DEPred=-8.51D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 1.6989D+00 9.7470D-01 Trust test= 1.17D+00 RLast= 3.25D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00237 0.01086 0.01261 0.01556 Eigenvalues --- 0.02681 0.02682 0.03012 0.03530 0.03803 Eigenvalues --- 0.04603 0.05200 0.06722 0.09846 0.10237 Eigenvalues --- 0.13183 0.13257 0.14368 0.15998 0.16000 Eigenvalues --- 0.16000 0.16028 0.16484 0.20282 0.22000 Eigenvalues --- 0.22001 0.23884 0.28519 0.30238 0.36164 Eigenvalues --- 0.36804 0.37138 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37662 0.43262 Eigenvalues --- 0.53930 0.61321 RFO step: Lambda=-9.74328025D-04 EMin= 1.94876965D-03 Quartic linear search produced a step of 0.42599. Iteration 1 RMS(Cart)= 0.07413376 RMS(Int)= 0.00271954 Iteration 2 RMS(Cart)= 0.00344556 RMS(Int)= 0.00008809 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00008800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02892 0.00001 0.00029 -0.00025 0.00004 2.02896 R2 2.02607 -0.00036 -0.00038 -0.00029 -0.00067 2.02541 R3 2.48564 0.00140 -0.00316 0.00354 0.00038 2.48602 R4 2.03421 0.00042 0.00055 0.00056 0.00111 2.03532 R5 2.86676 -0.00031 -0.00399 -0.00005 -0.00403 2.86273 R6 2.05360 -0.00017 0.00064 -0.00091 -0.00027 2.05333 R7 2.05542 -0.00012 0.00344 0.00009 0.00354 2.05896 R8 2.92031 -0.00201 0.00277 -0.00786 -0.00509 2.91522 R9 2.05360 -0.00017 0.00064 -0.00091 -0.00027 2.05333 R10 2.05542 -0.00012 0.00344 0.00009 0.00354 2.05896 R11 2.86676 -0.00031 -0.00399 -0.00005 -0.00403 2.86273 R12 2.03421 0.00042 0.00055 0.00056 0.00111 2.03532 R13 2.48564 0.00140 -0.00316 0.00354 0.00038 2.48602 R14 2.02607 -0.00036 -0.00038 -0.00029 -0.00067 2.02541 R15 2.02892 0.00001 0.00029 -0.00025 0.00004 2.02896 A1 2.02805 0.00026 -0.00264 0.00282 -0.00007 2.02798 A2 2.11912 -0.00087 0.00179 -0.00210 -0.00055 2.11857 A3 2.13598 0.00061 0.00116 -0.00108 -0.00016 2.13582 A4 2.07242 -0.00033 0.00056 0.00343 0.00389 2.07631 A5 2.21657 0.00186 0.00345 -0.00330 0.00004 2.21662 A6 1.99402 -0.00153 -0.00405 0.00039 -0.00377 1.99026 A7 1.87628 -0.00105 -0.00322 -0.00433 -0.00761 1.86867 A8 1.90224 0.00041 -0.00511 0.00488 -0.00038 1.90186 A9 2.03160 0.00133 0.00419 -0.00243 0.00169 2.03329 A10 1.85191 0.00031 -0.00133 0.00309 0.00179 1.85370 A11 1.89807 -0.00104 -0.00196 -0.00990 -0.01185 1.88622 A12 1.89563 -0.00005 0.00689 0.00898 0.01586 1.91149 A13 1.89807 -0.00104 -0.00196 -0.00990 -0.01185 1.88622 A14 1.89563 -0.00005 0.00689 0.00898 0.01586 1.91149 A15 2.03160 0.00133 0.00419 -0.00243 0.00169 2.03329 A16 1.85191 0.00031 -0.00133 0.00309 0.00179 1.85370 A17 1.87628 -0.00105 -0.00322 -0.00433 -0.00761 1.86867 A18 1.90224 0.00041 -0.00511 0.00488 -0.00038 1.90186 A19 1.99402 -0.00153 -0.00405 0.00039 -0.00377 1.99026 A20 2.21657 0.00186 0.00345 -0.00330 0.00004 2.21662 A21 2.07242 -0.00033 0.00056 0.00343 0.00389 2.07631 A22 2.13598 0.00061 0.00116 -0.00108 -0.00016 2.13582 A23 2.11912 -0.00087 0.00179 -0.00210 -0.00055 2.11857 A24 2.02805 0.00026 -0.00264 0.00282 -0.00007 2.02798 D1 0.00852 -0.00065 0.00488 -0.00725 -0.00237 0.00615 D2 -3.11199 -0.00038 0.01999 -0.03985 -0.01985 -3.13185 D3 -3.12415 -0.00066 -0.00959 0.04318 0.03358 -3.09057 D4 0.03852 -0.00040 0.00552 0.01058 0.01609 0.05461 D5 2.30518 -0.00142 -0.03746 -0.08423 -0.12171 2.18347 D6 -1.97799 -0.00139 -0.04338 -0.08042 -0.12376 -2.10175 D7 0.17239 -0.00014 -0.03526 -0.06620 -0.10149 0.07090 D8 -0.81614 -0.00117 -0.02290 -0.11562 -0.13853 -0.95468 D9 1.18387 -0.00115 -0.02882 -0.11180 -0.14059 1.04329 D10 -2.94893 0.00010 -0.02070 -0.09759 -0.11832 -3.06725 D11 2.81790 -0.00143 0.02342 0.01666 0.04002 2.85792 D12 0.80984 -0.00122 0.02235 0.01348 0.03587 0.84571 D13 -1.34396 -0.00270 0.02060 0.00141 0.02195 -1.32202 D14 0.69658 -0.00017 0.02625 0.03191 0.05810 0.75468 D15 -1.31148 0.00004 0.02518 0.02873 0.05394 -1.25753 D16 2.81790 -0.00143 0.02342 0.01666 0.04002 2.85792 D17 -1.31148 0.00004 0.02518 0.02873 0.05394 -1.25753 D18 2.96365 0.00025 0.02411 0.02555 0.04979 3.01344 D19 0.80984 -0.00122 0.02235 0.01348 0.03587 0.84571 D20 -2.94893 0.00010 -0.02070 -0.09759 -0.11832 -3.06725 D21 0.17239 -0.00014 -0.03526 -0.06620 -0.10149 0.07090 D22 -0.81614 -0.00117 -0.02290 -0.11562 -0.13853 -0.95468 D23 2.30518 -0.00142 -0.03746 -0.08423 -0.12171 2.18347 D24 1.18387 -0.00115 -0.02882 -0.11180 -0.14059 1.04329 D25 -1.97799 -0.00139 -0.04338 -0.08042 -0.12376 -2.10175 D26 0.03852 -0.00040 0.00552 0.01058 0.01609 0.05461 D27 -3.11199 -0.00038 0.01999 -0.03985 -0.01985 -3.13185 D28 -3.12415 -0.00066 -0.00959 0.04318 0.03358 -3.09057 D29 0.00852 -0.00065 0.00488 -0.00725 -0.00237 0.00615 Item Value Threshold Converged? Maximum Force 0.002700 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.253176 0.001800 NO RMS Displacement 0.074001 0.001200 NO Predicted change in Energy=-6.234124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058388 2.137047 1.014762 2 1 0 0.805662 1.369901 0.938240 3 1 0 -0.790257 1.911255 1.629234 4 6 0 0.165054 3.266303 0.348379 5 1 0 1.019335 3.416425 -0.290132 6 6 0 -0.801296 4.432738 0.370423 7 1 0 -0.228595 5.316291 0.638735 8 1 0 -1.171269 4.605284 -0.639763 9 6 0 -1.992936 4.321042 1.343740 10 1 0 -2.420980 5.312034 1.467653 11 1 0 -1.632869 4.020133 2.327068 12 6 0 -3.120496 3.398426 0.928676 13 1 0 -3.962655 3.405383 1.600054 14 6 0 -3.160570 2.626146 -0.135580 15 1 0 -2.335848 2.541936 -0.814916 16 1 0 -4.014510 2.011056 -0.348273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073679 0.000000 3 H 1.071800 1.821399 0.000000 4 C 1.315546 2.086781 2.095080 0.000000 5 H 2.064698 2.396417 3.037124 1.077047 0.000000 6 C 2.534645 3.505096 2.818262 1.514889 2.187218 7 H 3.214241 4.090646 3.590378 2.107538 2.455527 8 H 3.215852 4.106830 3.542783 2.134257 2.516818 9 C 3.014297 4.087274 2.708323 2.600026 3.544241 10 H 4.053754 5.121710 3.775005 3.482149 4.303361 11 H 2.851054 3.859923 2.375780 2.777768 3.774703 12 C 3.421080 4.419244 2.851749 3.339017 4.315555 13 H 4.256763 5.226666 3.506762 4.315555 5.328523 14 C 3.453143 4.296770 3.040398 3.421080 4.256763 15 H 3.040398 3.783689 2.959810 2.851749 3.506763 16 H 4.296770 5.029935 3.783689 4.419244 5.226666 6 7 8 9 10 6 C 0.000000 7 H 1.086574 0.000000 8 H 1.089554 1.740323 0.000000 9 C 1.542669 2.144866 2.165691 0.000000 10 H 2.144866 2.343859 2.549996 1.086574 0.000000 11 H 2.165691 2.549996 3.059014 1.089554 1.740323 12 C 2.600026 3.482149 2.777768 1.514889 2.107538 13 H 3.544241 4.303361 3.774703 2.187218 2.455527 14 C 3.014297 4.053754 2.851053 2.534645 3.214241 15 H 2.708323 3.775005 2.375780 2.818262 3.590378 16 H 4.087274 5.121710 3.859923 3.505096 4.090646 11 12 13 14 15 11 H 0.000000 12 C 2.134257 0.000000 13 H 2.516818 1.077047 0.000000 14 C 3.215852 1.315546 2.064698 0.000000 15 H 3.542783 2.095080 3.037124 1.071800 0.000000 16 H 4.106830 2.086781 2.396417 1.073679 1.821399 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.630348 -1.012237 0.568344 2 1 0 2.435196 -1.720333 0.628397 3 1 0 0.809451 -1.171046 1.238914 4 6 0 1.639374 -0.038112 -0.315772 5 1 0 2.471615 0.042356 -0.994691 6 6 0 0.583846 1.032073 -0.504064 7 1 0 1.087704 1.992370 -0.436254 8 1 0 0.189699 0.966314 -1.517697 9 6 0 -0.583846 1.032073 0.504064 10 1 0 -1.087704 1.992370 0.436254 11 1 0 -0.189699 0.966314 1.517697 12 6 0 -1.639374 -0.038113 0.315772 13 1 0 -2.471615 0.042356 0.994691 14 6 0 -1.630348 -1.012237 -0.568344 15 1 0 -0.809451 -1.171046 -1.238914 16 1 0 -2.435196 -1.720333 -0.628397 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2673083 2.6366679 2.1658583 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 223.9451681882 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= 7.74D-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\kfl13\Desktop\3Y-Transition State Computation\gauche cope opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000000 -0.007089 0.000000 Ang= -0.81 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=4723767. 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) = -231.687546300 A.U. after 12 cycles NFock= 12 Conv=0.28D-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 -0.000857861 -0.001336937 -0.000859613 2 1 0.000366027 0.000444501 0.000113343 3 1 0.000644416 0.000478465 0.001227130 4 6 -0.000590917 -0.000581393 -0.000645481 5 1 0.000515236 0.000449042 0.000702742 6 6 -0.001061059 -0.000687394 -0.000870063 7 1 -0.000336250 0.000923677 0.000120282 8 1 0.000217832 0.000006792 0.002067609 9 6 0.000921201 -0.001125118 0.000490830 10 1 0.000471936 0.000834662 0.000247629 11 1 -0.000150752 0.000862429 -0.001885738 12 6 0.000478865 -0.000870492 0.000341675 13 1 -0.000421752 0.000762389 -0.000449265 14 6 0.000625129 -0.001679068 0.000228551 15 1 -0.000529019 0.001017068 -0.000914204 16 1 -0.000293031 0.000501379 0.000084572 ------------------------------------------------------------------- Cartesian Forces: Max 0.002067609 RMS 0.000803122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002044621 RMS 0.000670001 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 7 8 DE= -5.55D-04 DEPred=-6.23D-04 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 1.6989D+00 1.3726D+00 Trust test= 8.90D-01 RLast= 4.58D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00210 0.00237 0.01162 0.01265 0.01536 Eigenvalues --- 0.02681 0.02687 0.03015 0.03514 0.04435 Eigenvalues --- 0.04910 0.05200 0.05633 0.09868 0.10186 Eigenvalues --- 0.13197 0.13207 0.14567 0.15944 0.16000 Eigenvalues --- 0.16000 0.16000 0.16113 0.19907 0.22000 Eigenvalues --- 0.22007 0.23618 0.28519 0.30092 0.36171 Eigenvalues --- 0.36760 0.37176 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.38408 0.42423 Eigenvalues --- 0.53930 0.61024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-8.08772464D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01342 -0.01342 Iteration 1 RMS(Cart)= 0.02625488 RMS(Int)= 0.00035126 Iteration 2 RMS(Cart)= 0.00050199 RMS(Int)= 0.00003005 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02896 -0.00007 0.00000 -0.00009 -0.00009 2.02887 R2 2.02541 0.00009 -0.00001 0.00106 0.00105 2.02645 R3 2.48602 0.00059 0.00001 -0.00121 -0.00121 2.48482 R4 2.03532 0.00005 0.00001 0.00065 0.00067 2.03599 R5 2.86273 0.00046 -0.00005 -0.00010 -0.00016 2.86257 R6 2.05333 0.00060 0.00000 0.00259 0.00259 2.05592 R7 2.05896 -0.00199 0.00005 -0.00430 -0.00425 2.05471 R8 2.91522 -0.00204 -0.00007 -0.00861 -0.00867 2.90655 R9 2.05333 0.00060 0.00000 0.00259 0.00259 2.05592 R10 2.05896 -0.00199 0.00005 -0.00430 -0.00425 2.05471 R11 2.86273 0.00046 -0.00005 -0.00010 -0.00016 2.86257 R12 2.03532 0.00005 0.00001 0.00065 0.00067 2.03599 R13 2.48602 0.00059 0.00001 -0.00121 -0.00121 2.48482 R14 2.02541 0.00009 -0.00001 0.00106 0.00105 2.02645 R15 2.02896 -0.00007 0.00000 -0.00009 -0.00009 2.02887 A1 2.02798 0.00018 0.00000 0.00051 0.00043 2.02841 A2 2.11857 -0.00057 -0.00001 -0.00252 -0.00261 2.11596 A3 2.13582 0.00044 0.00000 0.00290 0.00281 2.13864 A4 2.07631 -0.00033 0.00005 0.00055 0.00054 2.07685 A5 2.21662 0.00077 0.00000 0.00223 0.00218 2.21879 A6 1.99026 -0.00044 -0.00005 -0.00284 -0.00295 1.98731 A7 1.86867 0.00015 -0.00010 0.00515 0.00505 1.87372 A8 1.90186 0.00069 -0.00001 0.00390 0.00389 1.90576 A9 2.03329 0.00010 0.00002 0.00086 0.00089 2.03418 A10 1.85370 -0.00004 0.00002 -0.00374 -0.00373 1.84997 A11 1.88622 -0.00024 -0.00016 -0.00442 -0.00459 1.88163 A12 1.91149 -0.00067 0.00021 -0.00218 -0.00198 1.90951 A13 1.88622 -0.00024 -0.00016 -0.00442 -0.00459 1.88163 A14 1.91149 -0.00067 0.00021 -0.00218 -0.00198 1.90951 A15 2.03329 0.00010 0.00002 0.00086 0.00089 2.03418 A16 1.85370 -0.00004 0.00002 -0.00374 -0.00373 1.84997 A17 1.86867 0.00015 -0.00010 0.00515 0.00505 1.87372 A18 1.90186 0.00069 -0.00001 0.00390 0.00389 1.90576 A19 1.99026 -0.00044 -0.00005 -0.00284 -0.00295 1.98731 A20 2.21662 0.00077 0.00000 0.00223 0.00218 2.21879 A21 2.07631 -0.00033 0.00005 0.00055 0.00054 2.07685 A22 2.13582 0.00044 0.00000 0.00290 0.00281 2.13864 A23 2.11857 -0.00057 -0.00001 -0.00252 -0.00261 2.11596 A24 2.02798 0.00018 0.00000 0.00051 0.00043 2.02841 D1 0.00615 0.00006 -0.00003 -0.00383 -0.00387 0.00228 D2 -3.13185 0.00071 -0.00027 0.01756 0.01731 -3.11454 D3 -3.09057 -0.00157 0.00045 -0.02848 -0.02804 -3.11861 D4 0.05461 -0.00091 0.00022 -0.00708 -0.00686 0.04776 D5 2.18347 -0.00072 -0.00163 -0.03807 -0.03970 2.14378 D6 -2.10175 -0.00035 -0.00166 -0.03784 -0.03949 -2.14124 D7 0.07090 -0.00059 -0.00136 -0.03685 -0.03821 0.03269 D8 -0.95468 -0.00009 -0.00186 -0.01758 -0.01944 -0.97412 D9 1.04329 0.00028 -0.00189 -0.01735 -0.01924 1.02405 D10 -3.06725 0.00004 -0.00159 -0.01636 -0.01796 -3.08521 D11 2.85792 -0.00063 0.00054 0.00875 0.00929 2.86721 D12 0.84571 -0.00010 0.00048 0.01675 0.01722 0.86293 D13 -1.32202 -0.00055 0.00029 0.01264 0.01294 -1.30908 D14 0.75468 -0.00072 0.00078 0.00485 0.00564 0.76032 D15 -1.25753 -0.00018 0.00072 0.01285 0.01358 -1.24395 D16 2.85792 -0.00063 0.00054 0.00875 0.00929 2.86721 D17 -1.25753 -0.00018 0.00072 0.01285 0.01358 -1.24395 D18 3.01344 0.00035 0.00067 0.02086 0.02151 3.03495 D19 0.84571 -0.00010 0.00048 0.01675 0.01722 0.86293 D20 -3.06725 0.00004 -0.00159 -0.01636 -0.01796 -3.08521 D21 0.07090 -0.00059 -0.00136 -0.03685 -0.03821 0.03269 D22 -0.95468 -0.00009 -0.00186 -0.01758 -0.01944 -0.97412 D23 2.18347 -0.00072 -0.00163 -0.03807 -0.03970 2.14378 D24 1.04329 0.00028 -0.00189 -0.01735 -0.01924 1.02405 D25 -2.10175 -0.00035 -0.00166 -0.03784 -0.03949 -2.14124 D26 0.05461 -0.00091 0.00022 -0.00708 -0.00686 0.04776 D27 -3.13185 0.00071 -0.00027 0.01756 0.01731 -3.11454 D28 -3.09057 -0.00157 0.00045 -0.02848 -0.02804 -3.11861 D29 0.00615 0.00006 -0.00003 -0.00383 -0.00387 0.00228 Item Value Threshold Converged? Maximum Force 0.002045 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.098721 0.001800 NO RMS Displacement 0.026222 0.001200 NO Predicted change in Energy=-1.410469D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070872 2.138195 1.032339 2 1 0 0.824098 1.376806 0.957381 3 1 0 -0.755576 1.924773 1.681474 4 6 0 0.158990 3.254681 0.343368 5 1 0 1.004420 3.400884 -0.308292 6 6 0 -0.802946 4.424528 0.371099 7 1 0 -0.231226 5.308373 0.646009 8 1 0 -1.172231 4.607554 -0.635064 9 6 0 -1.992490 4.313636 1.339797 10 1 0 -2.419318 5.307380 1.457749 11 1 0 -1.631439 4.023919 2.323636 12 6 0 -3.116363 3.385016 0.928449 13 1 0 -3.950753 3.381882 1.610044 14 6 0 -3.172202 2.636028 -0.150849 15 1 0 -2.366541 2.580097 -0.856344 16 1 0 -4.031133 2.027649 -0.362498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073631 0.000000 3 H 1.072354 1.822073 0.000000 4 C 1.314908 2.084657 2.096572 0.000000 5 H 2.064748 2.394020 3.039023 1.077399 0.000000 6 C 2.535373 3.504228 2.822784 1.514805 2.185405 7 H 3.207888 4.082632 3.577134 2.112230 2.464960 8 H 3.228509 4.118124 3.568931 2.135356 2.510109 9 C 3.014057 4.087100 2.711710 2.596753 3.539885 10 H 4.052870 5.120501 3.776258 3.478950 4.298327 11 H 2.849783 3.860508 2.363456 2.778277 3.776634 12 C 3.424007 4.422780 2.876226 3.329751 4.302399 13 H 4.248996 5.219723 3.512468 4.302399 5.313579 14 C 3.487879 4.334078 3.115024 3.424007 4.248996 15 H 3.115024 3.862342 3.076553 2.876226 3.512468 16 H 4.334078 5.073357 3.862342 4.422780 5.219723 6 7 8 9 10 6 C 0.000000 7 H 1.087944 0.000000 8 H 1.087306 1.737177 0.000000 9 C 1.538079 2.138433 2.158538 0.000000 10 H 2.138433 2.333810 2.534729 1.087944 0.000000 11 H 2.158538 2.534729 3.050476 1.087306 1.737177 12 C 2.596753 3.478950 2.778277 1.514805 2.112230 13 H 3.539885 4.298327 3.776634 2.185405 2.464960 14 C 3.014057 4.052870 2.849783 2.535373 3.207887 15 H 2.711710 3.776258 2.363456 2.822784 3.577134 16 H 4.087100 5.120501 3.860508 3.504228 4.082632 11 12 13 14 15 11 H 0.000000 12 C 2.135356 0.000000 13 H 2.510109 1.077399 0.000000 14 C 3.228509 1.314908 2.064748 0.000000 15 H 3.568931 2.096572 3.039023 1.072354 0.000000 16 H 4.118124 2.084657 2.394020 1.073631 1.822073 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.647870 -1.003288 0.570831 2 1 0 2.458702 -1.704997 0.624118 3 1 0 0.854576 -1.141274 1.279060 4 6 0 1.631399 -0.047638 -0.332189 5 1 0 2.449009 0.025654 -1.029993 6 6 0 0.578527 1.027372 -0.506684 7 1 0 1.082080 1.989228 -0.436774 8 1 0 0.175598 0.972715 -1.515096 9 6 0 -0.578527 1.027372 0.506684 10 1 0 -1.082079 1.989228 0.436774 11 1 0 -0.175598 0.972716 1.515096 12 6 0 -1.631399 -0.047638 0.332189 13 1 0 -2.449009 0.025654 1.029993 14 6 0 -1.647870 -1.003288 -0.570831 15 1 0 -0.854577 -1.141274 -1.279060 16 1 0 -2.458702 -1.704997 -0.624118 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2773303 2.6170461 2.1674091 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 223.8893298691 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= 7.74D-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\kfl13\Desktop\3Y-Transition State Computation\gauche cope opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 -0.003633 0.000000 Ang= -0.42 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=4723737. 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) = -231.687692114 A.U. after 10 cycles NFock= 10 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 -0.000377994 -0.001256129 0.000726892 2 1 -0.000014633 0.000042466 -0.000129581 3 1 0.000361828 0.000217725 0.000025379 4 6 0.000419736 0.001515164 -0.000503310 5 1 -0.000025686 -0.000243558 0.000189586 6 6 0.000097557 0.000197372 -0.000825286 7 1 0.000154043 -0.000241493 -0.000208559 8 1 0.000084099 -0.000217467 0.000399799 9 6 -0.000092822 -0.000135981 0.000838130 10 1 -0.000194216 -0.000279101 0.000099632 11 1 -0.000102821 -0.000025118 -0.000450559 12 6 -0.000207684 0.001232652 0.001078265 13 1 -0.000004582 -0.000148677 -0.000271656 14 6 0.000211380 -0.000902886 -0.001178656 15 1 -0.000324931 0.000260402 0.000074671 16 1 0.000016726 -0.000015371 0.000135254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515164 RMS 0.000513864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001173984 RMS 0.000294763 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 7 8 9 DE= -1.46D-04 DEPred=-1.41D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.3084D+00 3.7677D-01 Trust test= 1.03D+00 RLast= 1.26D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00216 0.00237 0.01074 0.01268 0.01547 Eigenvalues --- 0.02681 0.02683 0.02949 0.03501 0.04556 Eigenvalues --- 0.04796 0.05043 0.05208 0.09870 0.10838 Eigenvalues --- 0.13207 0.13220 0.14566 0.15982 0.15997 Eigenvalues --- 0.16000 0.16000 0.16309 0.19963 0.22001 Eigenvalues --- 0.22001 0.23945 0.28519 0.31315 0.36130 Eigenvalues --- 0.36510 0.37184 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.38057 0.42036 Eigenvalues --- 0.53930 0.60790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.35261897D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03725 0.03292 -0.07018 Iteration 1 RMS(Cart)= 0.01472414 RMS(Int)= 0.00007663 Iteration 2 RMS(Cart)= 0.00011015 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02887 -0.00003 0.00000 -0.00021 -0.00021 2.02866 R2 2.02645 -0.00031 -0.00001 -0.00077 -0.00078 2.02567 R3 2.48482 0.00117 -0.00002 0.00232 0.00230 2.48712 R4 2.03599 -0.00017 0.00010 -0.00067 -0.00056 2.03542 R5 2.86257 0.00001 -0.00029 0.00119 0.00090 2.86347 R6 2.05592 -0.00017 0.00008 -0.00051 -0.00043 2.05549 R7 2.05471 -0.00044 0.00009 -0.00204 -0.00195 2.05276 R8 2.90655 0.00075 -0.00068 0.00319 0.00251 2.90906 R9 2.05592 -0.00017 0.00008 -0.00051 -0.00043 2.05549 R10 2.05471 -0.00044 0.00009 -0.00204 -0.00195 2.05276 R11 2.86257 0.00001 -0.00029 0.00119 0.00090 2.86347 R12 2.03599 -0.00017 0.00010 -0.00067 -0.00056 2.03542 R13 2.48482 0.00117 -0.00002 0.00232 0.00230 2.48712 R14 2.02645 -0.00031 -0.00001 -0.00077 -0.00078 2.02567 R15 2.02887 -0.00003 0.00000 -0.00021 -0.00021 2.02866 A1 2.02841 0.00009 0.00001 0.00177 0.00178 2.03020 A2 2.11596 -0.00011 -0.00014 -0.00111 -0.00124 2.11472 A3 2.13864 0.00002 0.00009 -0.00058 -0.00049 2.13815 A4 2.07685 -0.00025 0.00029 -0.00132 -0.00103 2.07582 A5 2.21879 -0.00003 0.00008 -0.00237 -0.00229 2.21651 A6 1.98731 0.00028 -0.00037 0.00372 0.00335 1.99066 A7 1.87372 -0.00036 -0.00035 -0.00097 -0.00131 1.87241 A8 1.90576 0.00021 0.00012 -0.00104 -0.00093 1.90483 A9 2.03418 -0.00010 0.00015 -0.00247 -0.00233 2.03185 A10 1.84997 0.00000 -0.00001 0.00109 0.00108 1.85104 A11 1.88163 0.00041 -0.00100 0.00452 0.00352 1.88514 A12 1.90951 -0.00015 0.00104 -0.00071 0.00032 1.90984 A13 1.88163 0.00041 -0.00100 0.00452 0.00352 1.88514 A14 1.90951 -0.00015 0.00104 -0.00071 0.00032 1.90984 A15 2.03418 -0.00010 0.00015 -0.00247 -0.00233 2.03185 A16 1.84997 0.00000 -0.00001 0.00109 0.00108 1.85104 A17 1.87372 -0.00036 -0.00035 -0.00097 -0.00131 1.87241 A18 1.90576 0.00021 0.00012 -0.00104 -0.00093 1.90483 A19 1.98731 0.00028 -0.00037 0.00372 0.00335 1.99066 A20 2.21879 -0.00003 0.00008 -0.00237 -0.00229 2.21651 A21 2.07685 -0.00025 0.00029 -0.00132 -0.00103 2.07582 A22 2.13864 0.00002 0.00009 -0.00058 -0.00049 2.13815 A23 2.11596 -0.00011 -0.00014 -0.00111 -0.00124 2.11472 A24 2.02841 0.00009 0.00001 0.00177 0.00178 2.03020 D1 0.00228 -0.00007 -0.00031 0.00129 0.00097 0.00325 D2 -3.11454 -0.00008 -0.00075 -0.00016 -0.00090 -3.11544 D3 -3.11861 -0.00024 0.00131 -0.00375 -0.00244 -3.12105 D4 0.04776 -0.00025 0.00087 -0.00520 -0.00432 0.04344 D5 2.14378 -0.00001 -0.01002 0.00234 -0.00768 2.13610 D6 -2.14124 -0.00009 -0.01016 0.00259 -0.00757 -2.14881 D7 0.03269 -0.00019 -0.00855 -0.00115 -0.00969 0.02300 D8 -0.97412 0.00000 -0.01045 0.00102 -0.00943 -0.98355 D9 1.02405 -0.00009 -0.01058 0.00126 -0.00932 1.01473 D10 -3.08521 -0.00019 -0.00897 -0.00247 -0.01144 -3.09665 D11 2.86721 -0.00014 0.00315 -0.01023 -0.00708 2.86014 D12 0.86293 -0.00028 0.00316 -0.01357 -0.01041 0.85252 D13 -1.30908 -0.00037 0.00202 -0.00966 -0.00764 -1.31672 D14 0.76032 0.00009 0.00429 -0.01080 -0.00651 0.75381 D15 -1.24395 -0.00006 0.00429 -0.01414 -0.00985 -1.25380 D16 2.86721 -0.00014 0.00315 -0.01023 -0.00708 2.86014 D17 -1.24395 -0.00006 0.00429 -0.01414 -0.00985 -1.25380 D18 3.03495 -0.00020 0.00430 -0.01748 -0.01318 3.02177 D19 0.86293 -0.00028 0.00316 -0.01357 -0.01041 0.85252 D20 -3.08521 -0.00019 -0.00897 -0.00247 -0.01144 -3.09665 D21 0.03269 -0.00019 -0.00855 -0.00115 -0.00969 0.02300 D22 -0.97412 0.00000 -0.01045 0.00102 -0.00943 -0.98355 D23 2.14378 -0.00001 -0.01002 0.00234 -0.00768 2.13610 D24 1.02405 -0.00009 -0.01058 0.00126 -0.00932 1.01473 D25 -2.14124 -0.00009 -0.01016 0.00259 -0.00757 -2.14881 D26 0.04776 -0.00025 0.00087 -0.00519 -0.00432 0.04344 D27 -3.11454 -0.00008 -0.00075 -0.00016 -0.00090 -3.11544 D28 -3.11861 -0.00024 0.00131 -0.00375 -0.00244 -3.12105 D29 0.00228 -0.00007 -0.00031 0.00129 0.00097 0.00325 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.047807 0.001800 NO RMS Displacement 0.014730 0.001200 NO Predicted change in Energy=-2.399183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077266 2.142729 1.045514 2 1 0 0.829979 1.380932 0.971109 3 1 0 -0.741445 1.938999 1.706773 4 6 0 0.159427 3.252360 0.342549 5 1 0 0.998388 3.389306 -0.318917 6 6 0 -0.804476 4.421262 0.367801 7 1 0 -0.231999 5.306412 0.635955 8 1 0 -1.177000 4.597461 -0.637273 9 6 0 -1.991560 4.309140 1.341470 10 1 0 -2.419152 5.301483 1.466159 11 1 0 -1.628276 4.013201 2.321490 12 6 0 -3.117162 3.382653 0.928289 13 1 0 -3.946819 3.366279 1.614982 14 6 0 -3.177453 2.646325 -0.160921 15 1 0 -2.377641 2.605137 -0.873426 16 1 0 -4.035918 2.037721 -0.373255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073521 0.000000 3 H 1.071941 1.822639 0.000000 4 C 1.316128 2.084939 2.097045 0.000000 5 H 2.064967 2.392925 3.038721 1.077100 0.000000 6 C 2.535444 3.504144 2.821072 1.515281 2.187883 7 H 3.205039 4.080382 3.570107 2.111500 2.470006 8 H 3.229654 4.118363 3.570950 2.134335 2.508646 9 C 3.010144 4.083215 2.704404 2.596415 3.541577 10 H 4.048058 5.115921 3.765488 3.480011 4.303777 11 H 2.834723 3.846477 2.338089 2.773260 3.776289 12 C 3.428634 4.425906 2.886903 3.331082 4.300386 13 H 4.244364 5.212866 3.509982 4.300386 5.309949 14 C 3.507462 4.352266 3.150036 3.428634 4.244364 15 H 3.150036 3.897411 3.127028 2.886903 3.509982 16 H 4.352266 5.090740 3.897411 4.425906 5.212865 6 7 8 9 10 6 C 0.000000 7 H 1.087717 0.000000 8 H 1.086275 1.736879 0.000000 9 C 1.539406 2.142045 2.159180 0.000000 10 H 2.142045 2.339424 2.542246 1.087717 0.000000 11 H 2.159180 2.542246 3.049473 1.086275 1.736879 12 C 2.596415 3.480011 2.773260 1.515281 2.111500 13 H 3.541577 4.303777 3.776289 2.187883 2.470006 14 C 3.010144 4.048058 2.834723 2.535444 3.205039 15 H 2.704404 3.765488 2.338090 2.821072 3.570107 16 H 4.083215 5.115921 3.846477 3.504144 4.080382 11 12 13 14 15 11 H 0.000000 12 C 2.134335 0.000000 13 H 2.508646 1.077100 0.000000 14 C 3.229654 1.316128 2.064967 0.000000 15 H 3.570950 2.097045 3.038721 1.071941 0.000000 16 H 4.118363 2.084939 2.392925 1.073521 1.822639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.656863 -0.995956 0.574785 2 1 0 2.467471 -1.697989 0.624897 3 1 0 0.874123 -1.121424 1.296335 4 6 0 1.630423 -0.050303 -0.340219 5 1 0 2.438810 0.011464 -1.049331 6 6 0 0.574797 1.023129 -0.511909 7 1 0 1.079155 1.984937 -0.451276 8 1 0 0.164485 0.961789 -1.515839 9 6 0 -0.574797 1.023129 0.511909 10 1 0 -1.079155 1.984937 0.451276 11 1 0 -0.164485 0.961789 1.515839 12 6 0 -1.630423 -0.050303 0.340219 13 1 0 -2.438810 0.011464 1.049331 14 6 0 -1.656863 -0.995956 -0.574785 15 1 0 -0.874123 -1.121424 -1.296335 16 1 0 -2.467471 -1.697989 -0.624897 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2884447 2.6017256 2.1693020 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 223.8080803255 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= 7.77D-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\kfl13\Desktop\3Y-Transition State Computation\gauche cope opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.001783 0.000000 Ang= 0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687712156 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 0.000180437 0.000411044 -0.000304513 2 1 -0.000078657 -0.000108835 -0.000028697 3 1 0.000123330 -0.000083360 0.000044190 4 6 -0.000338951 -0.000228295 0.000564636 5 1 0.000007375 0.000043582 0.000042047 6 6 0.000250415 -0.000207421 -0.000052420 7 1 -0.000125870 0.000037969 -0.000015503 8 1 -0.000118550 0.000113243 -0.000107190 9 6 -0.000279685 -0.000171845 -0.000026939 10 1 0.000129549 0.000009684 0.000025474 11 1 0.000130557 0.000042352 0.000139747 12 6 0.000318910 -0.000031406 -0.000618975 13 1 0.000000409 0.000057300 -0.000020941 14 6 -0.000127313 0.000277214 0.000448534 15 1 -0.000132831 -0.000039705 -0.000069944 16 1 0.000060877 -0.000121522 -0.000019507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618975 RMS 0.000203216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488697 RMS 0.000139790 Search for a local minimum. Step number 10 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 7 8 9 10 DE= -2.00D-05 DEPred=-2.40D-05 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 2.3084D+00 1.3380D-01 Trust test= 8.35D-01 RLast= 4.46D-02 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00216 0.00237 0.01070 0.01266 0.01568 Eigenvalues --- 0.02658 0.02681 0.02682 0.03516 0.04366 Eigenvalues --- 0.04932 0.05107 0.05205 0.09853 0.11156 Eigenvalues --- 0.13162 0.13192 0.14895 0.15914 0.15998 Eigenvalues --- 0.16000 0.16000 0.16296 0.20483 0.22000 Eigenvalues --- 0.22001 0.24394 0.28519 0.31777 0.35967 Eigenvalues --- 0.36450 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38640 0.41387 Eigenvalues --- 0.53930 0.64224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.81563823D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86111 0.18754 -0.02956 -0.01909 Iteration 1 RMS(Cart)= 0.00217698 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02866 0.00002 0.00003 0.00004 0.00006 2.02872 R2 2.02567 -0.00005 0.00015 -0.00015 0.00000 2.02567 R3 2.48712 -0.00035 -0.00037 -0.00018 -0.00055 2.48657 R4 2.03542 -0.00001 0.00013 -0.00012 0.00001 2.03543 R5 2.86347 -0.00010 -0.00021 -0.00072 -0.00093 2.86254 R6 2.05549 -0.00004 0.00018 -0.00013 0.00005 2.05554 R7 2.05276 0.00016 0.00013 0.00019 0.00032 2.05308 R8 2.90906 -0.00017 -0.00087 0.00013 -0.00074 2.90832 R9 2.05549 -0.00004 0.00018 -0.00013 0.00005 2.05554 R10 2.05276 0.00016 0.00013 0.00019 0.00032 2.05308 R11 2.86347 -0.00010 -0.00021 -0.00072 -0.00093 2.86254 R12 2.03542 -0.00001 0.00013 -0.00012 0.00001 2.03543 R13 2.48712 -0.00035 -0.00037 -0.00018 -0.00055 2.48657 R14 2.02567 -0.00005 0.00015 -0.00015 0.00000 2.02567 R15 2.02866 0.00002 0.00003 0.00004 0.00006 2.02872 A1 2.03020 -0.00015 -0.00023 -0.00083 -0.00106 2.02913 A2 2.11472 0.00002 0.00004 0.00022 0.00026 2.11498 A3 2.13815 0.00013 0.00020 0.00061 0.00081 2.13896 A4 2.07582 -0.00022 0.00024 -0.00079 -0.00055 2.07527 A5 2.21651 0.00049 0.00042 0.00132 0.00174 2.21825 A6 1.99066 -0.00027 -0.00068 -0.00049 -0.00117 1.98949 A7 1.87241 0.00001 0.00028 0.00011 0.00039 1.87280 A8 1.90483 0.00009 0.00031 0.00078 0.00109 1.90592 A9 2.03185 0.00008 0.00040 -0.00052 -0.00012 2.03173 A10 1.85104 -0.00001 -0.00030 -0.00046 -0.00076 1.85029 A11 1.88514 -0.00009 -0.00094 0.00043 -0.00050 1.88464 A12 1.90984 -0.00009 0.00016 -0.00035 -0.00018 1.90965 A13 1.88514 -0.00009 -0.00094 0.00043 -0.00050 1.88464 A14 1.90984 -0.00009 0.00016 -0.00035 -0.00018 1.90965 A15 2.03185 0.00008 0.00040 -0.00052 -0.00012 2.03173 A16 1.85104 -0.00001 -0.00030 -0.00046 -0.00076 1.85029 A17 1.87241 0.00001 0.00028 0.00011 0.00039 1.87280 A18 1.90483 0.00009 0.00031 0.00078 0.00109 1.90592 A19 1.99066 -0.00027 -0.00068 -0.00049 -0.00117 1.98949 A20 2.21651 0.00049 0.00042 0.00132 0.00174 2.21825 A21 2.07582 -0.00022 0.00024 -0.00079 -0.00055 2.07527 A22 2.13815 0.00013 0.00020 0.00061 0.00081 2.13896 A23 2.11472 0.00002 0.00004 0.00022 0.00026 2.11498 A24 2.03020 -0.00015 -0.00023 -0.00083 -0.00106 2.02913 D1 0.00325 -0.00009 -0.00037 -0.00175 -0.00212 0.00113 D2 -3.11544 -0.00010 0.00059 -0.00413 -0.00354 -3.11898 D3 -3.12105 -0.00004 -0.00038 -0.00167 -0.00205 -3.12310 D4 0.04344 -0.00006 0.00057 -0.00404 -0.00347 0.03997 D5 2.13610 -0.00003 -0.00319 0.00577 0.00258 2.13868 D6 -2.14881 0.00001 -0.00323 0.00567 0.00244 -2.14637 D7 0.02300 0.00002 -0.00245 0.00546 0.00301 0.02601 D8 -0.98355 -0.00004 -0.00228 0.00350 0.00122 -0.98233 D9 1.01473 0.00000 -0.00233 0.00340 0.00108 1.01581 D10 -3.09665 0.00001 -0.00154 0.00319 0.00165 -3.09500 D11 2.86014 -0.00011 0.00220 -0.00524 -0.00304 2.85710 D12 0.85252 0.00000 0.00297 -0.00474 -0.00177 0.85075 D13 -1.31672 -0.00011 0.00211 -0.00511 -0.00300 -1.31972 D14 0.75381 -0.00011 0.00229 -0.00536 -0.00308 0.75074 D15 -1.25380 0.00000 0.00306 -0.00487 -0.00181 -1.25562 D16 2.86014 -0.00011 0.00220 -0.00524 -0.00304 2.85710 D17 -1.25380 0.00000 0.00306 -0.00487 -0.00181 -1.25562 D18 3.02177 0.00011 0.00383 -0.00438 -0.00055 3.02122 D19 0.85252 0.00000 0.00297 -0.00474 -0.00177 0.85075 D20 -3.09665 0.00001 -0.00154 0.00319 0.00165 -3.09500 D21 0.02300 0.00002 -0.00245 0.00546 0.00301 0.02601 D22 -0.98355 -0.00004 -0.00228 0.00350 0.00122 -0.98233 D23 2.13610 -0.00003 -0.00319 0.00577 0.00258 2.13868 D24 1.01473 0.00000 -0.00233 0.00340 0.00108 1.01581 D25 -2.14881 0.00001 -0.00323 0.00567 0.00244 -2.14637 D26 0.04344 -0.00006 0.00057 -0.00404 -0.00347 0.03997 D27 -3.11544 -0.00010 0.00059 -0.00413 -0.00354 -3.11898 D28 -3.12105 -0.00004 -0.00038 -0.00167 -0.00205 -3.12310 D29 0.00325 -0.00009 -0.00037 -0.00175 -0.00212 0.00113 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.006568 0.001800 NO RMS Displacement 0.002181 0.001200 NO Predicted change in Energy=-3.819060D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078742 2.142316 1.045422 2 1 0 0.831383 1.380596 0.969052 3 1 0 -0.738950 1.936461 1.707284 4 6 0 0.160010 3.252994 0.344559 5 1 0 0.999531 3.391610 -0.315853 6 6 0 -0.804542 4.420764 0.367972 7 1 0 -0.233311 5.306892 0.635673 8 1 0 -1.177074 4.596709 -0.637328 9 6 0 -1.991563 4.308747 1.341113 10 1 0 -2.417793 5.301612 1.466568 11 1 0 -1.628315 4.012488 2.321239 12 6 0 -3.117583 3.384114 0.926716 13 1 0 -3.947516 3.369754 1.613128 14 6 0 -3.178975 2.646131 -0.160956 15 1 0 -2.380465 2.603411 -0.874830 16 1 0 -4.037419 2.036803 -0.371461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073554 0.000000 3 H 1.071941 1.822065 0.000000 4 C 1.315834 2.084853 2.097238 0.000000 5 H 2.064379 2.392371 3.038563 1.077105 0.000000 6 C 2.535834 3.504307 2.823087 1.514791 2.186653 7 H 3.206215 4.081730 3.572650 2.111385 2.468524 8 H 3.229980 4.117978 3.572965 2.134822 2.508629 9 C 3.011149 4.084302 2.707556 2.595573 3.540243 10 H 4.048605 5.116545 3.768381 3.478621 4.301539 11 H 2.835365 3.847776 2.340469 2.771678 3.774297 12 C 3.431129 4.428342 2.891864 3.331473 4.300543 13 H 4.247311 5.216269 3.515407 4.300543 5.309870 14 C 3.510256 4.354477 3.153994 3.431129 4.247310 15 H 3.153994 3.900147 3.131566 2.891864 3.515407 16 H 4.354477 5.092428 3.900147 4.428342 5.216269 6 7 8 9 10 6 C 0.000000 7 H 1.087746 0.000000 8 H 1.086446 1.736542 0.000000 9 C 1.539016 2.141352 2.158829 0.000000 10 H 2.141352 2.337172 2.542174 1.087746 0.000000 11 H 2.158829 2.542174 3.049270 1.086446 1.736542 12 C 2.595573 3.478621 2.771678 1.514791 2.111385 13 H 3.540243 4.301539 3.774297 2.186653 2.468524 14 C 3.011149 4.048605 2.835365 2.535834 3.206215 15 H 2.707556 3.768381 2.340469 2.823087 3.572650 16 H 4.084302 5.116545 3.847776 3.504307 4.081730 11 12 13 14 15 11 H 0.000000 12 C 2.134822 0.000000 13 H 2.508629 1.077105 0.000000 14 C 3.229980 1.315834 2.064379 0.000000 15 H 3.572965 2.097238 3.038563 1.071941 0.000000 16 H 4.117978 2.084853 2.392371 1.073554 1.822065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.658776 -0.996334 0.573530 2 1 0 2.469293 -1.698699 0.621126 3 1 0 0.877759 -1.123674 1.296617 4 6 0 1.630757 -0.049296 -0.339572 5 1 0 2.439085 0.014358 -1.048592 6 6 0 0.574410 1.022606 -0.512051 7 1 0 1.077477 1.985183 -0.452368 8 1 0 0.163385 0.960972 -1.515855 9 6 0 -0.574410 1.022606 0.512051 10 1 0 -1.077477 1.985183 0.452368 11 1 0 -0.163385 0.960972 1.515855 12 6 0 -1.630757 -0.049296 0.339572 13 1 0 -2.439085 0.014358 1.048592 14 6 0 -1.658776 -0.996334 -0.573530 15 1 0 -0.877759 -1.123674 -1.296617 16 1 0 -2.469293 -1.698698 -0.621126 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2910306 2.5998156 2.1674655 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 223.7991375897 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= 7.77D-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\kfl13\Desktop\3Y-Transition State Computation\gauche cope opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000259 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687715566 A.U. after 8 cycles NFock= 8 Conv=0.72D-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 0.000052221 0.000053934 0.000009613 2 1 0.000016548 0.000008427 0.000016289 3 1 -0.000008037 -0.000035339 -0.000036517 4 6 -0.000065249 -0.000031749 -0.000014626 5 1 0.000021769 -0.000041010 -0.000022409 6 6 0.000209452 0.000103720 0.000079492 7 1 -0.000047334 -0.000003673 -0.000020379 8 1 -0.000016076 -0.000059140 -0.000048604 9 6 -0.000189379 0.000156373 -0.000025068 10 1 0.000045629 -0.000018409 0.000015758 11 1 0.000005705 -0.000075275 0.000020480 12 6 0.000059387 -0.000044159 -0.000001261 13 1 -0.000028240 -0.000042859 0.000004862 14 6 -0.000043407 0.000060340 0.000014292 15 1 0.000001629 -0.000047733 0.000019137 16 1 -0.000014618 0.000016552 -0.000011060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209452 RMS 0.000060158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149079 RMS 0.000040204 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -3.41D-06 DEPred=-3.82D-06 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 2.3084D+00 4.1496D-02 Trust test= 8.93D-01 RLast= 1.38D-02 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00200 0.00237 0.00967 0.01266 0.01604 Eigenvalues --- 0.02681 0.02682 0.03175 0.03515 0.04788 Eigenvalues --- 0.04963 0.05130 0.05207 0.09851 0.11059 Eigenvalues --- 0.13192 0.13965 0.14899 0.15578 0.15998 Eigenvalues --- 0.16000 0.16000 0.16240 0.19877 0.21998 Eigenvalues --- 0.22001 0.24421 0.28519 0.31887 0.35766 Eigenvalues --- 0.36655 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37282 0.38523 0.40581 Eigenvalues --- 0.53930 0.63156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.50273709D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99494 0.03219 -0.03087 0.00156 0.00218 Iteration 1 RMS(Cart)= 0.00202236 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02872 0.00000 -0.00001 0.00001 0.00000 2.02873 R2 2.02567 -0.00001 -0.00002 0.00000 -0.00002 2.02565 R3 2.48657 -0.00003 0.00007 -0.00001 0.00006 2.48663 R4 2.03543 0.00003 -0.00002 0.00006 0.00004 2.03547 R5 2.86254 0.00005 0.00004 0.00001 0.00005 2.86259 R6 2.05554 -0.00003 -0.00002 -0.00014 -0.00016 2.05538 R7 2.05308 0.00004 -0.00005 0.00013 0.00008 2.05317 R8 2.90832 0.00015 0.00012 0.00013 0.00025 2.90857 R9 2.05554 -0.00003 -0.00002 -0.00014 -0.00016 2.05538 R10 2.05308 0.00004 -0.00005 0.00013 0.00008 2.05317 R11 2.86254 0.00005 0.00004 0.00001 0.00005 2.86259 R12 2.03543 0.00003 -0.00002 0.00006 0.00004 2.03547 R13 2.48657 -0.00003 0.00007 -0.00001 0.00006 2.48663 R14 2.02567 -0.00001 -0.00002 0.00000 -0.00002 2.02565 R15 2.02872 0.00000 -0.00001 0.00001 0.00000 2.02873 A1 2.02913 -0.00001 0.00005 -0.00015 -0.00010 2.02903 A2 2.11498 -0.00002 -0.00002 -0.00005 -0.00007 2.11490 A3 2.13896 0.00003 -0.00003 0.00019 0.00016 2.13912 A4 2.07527 -0.00008 -0.00004 -0.00035 -0.00038 2.07489 A5 2.21825 0.00008 -0.00008 0.00030 0.00022 2.21847 A6 1.98949 0.00000 0.00012 0.00004 0.00016 1.98965 A7 1.87280 -0.00001 -0.00004 0.00063 0.00059 1.87339 A8 1.90592 -0.00005 -0.00004 -0.00033 -0.00038 1.90554 A9 2.03173 0.00010 -0.00007 -0.00002 -0.00009 2.03164 A10 1.85029 0.00002 0.00004 0.00013 0.00017 1.85046 A11 1.88464 -0.00003 0.00014 -0.00012 0.00003 1.88467 A12 1.90965 -0.00003 -0.00002 -0.00025 -0.00027 1.90938 A13 1.88464 -0.00003 0.00014 -0.00012 0.00003 1.88467 A14 1.90965 -0.00003 -0.00002 -0.00025 -0.00027 1.90938 A15 2.03173 0.00010 -0.00007 -0.00002 -0.00009 2.03164 A16 1.85029 0.00002 0.00004 0.00013 0.00017 1.85046 A17 1.87280 -0.00001 -0.00004 0.00063 0.00059 1.87339 A18 1.90592 -0.00005 -0.00004 -0.00033 -0.00038 1.90554 A19 1.98949 0.00000 0.00012 0.00004 0.00016 1.98965 A20 2.21825 0.00008 -0.00008 0.00030 0.00022 2.21847 A21 2.07527 -0.00008 -0.00004 -0.00035 -0.00038 2.07489 A22 2.13896 0.00003 -0.00003 0.00019 0.00016 2.13912 A23 2.11498 -0.00002 -0.00002 -0.00005 -0.00007 2.11490 A24 2.02913 -0.00001 0.00005 -0.00015 -0.00010 2.02903 D1 0.00113 0.00002 0.00006 0.00001 0.00006 0.00120 D2 -3.11898 0.00003 -0.00003 0.00050 0.00047 -3.11851 D3 -3.12310 0.00003 -0.00002 0.00077 0.00074 -3.12236 D4 0.03997 0.00005 -0.00011 0.00126 0.00115 0.04112 D5 2.13868 0.00000 0.00019 0.00153 0.00172 2.14039 D6 -2.14637 -0.00001 0.00020 0.00184 0.00204 -2.14433 D7 0.02601 -0.00002 0.00009 0.00121 0.00129 0.02730 D8 -0.98233 0.00001 0.00011 0.00200 0.00212 -0.98022 D9 1.01581 0.00000 0.00012 0.00232 0.00244 1.01824 D10 -3.09500 0.00000 0.00001 0.00169 0.00169 -3.09331 D11 2.85710 -0.00002 -0.00030 -0.00321 -0.00351 2.85359 D12 0.85075 -0.00001 -0.00042 -0.00317 -0.00359 0.84716 D13 -1.31972 0.00000 -0.00029 -0.00250 -0.00278 -1.32251 D14 0.75074 -0.00004 -0.00031 -0.00392 -0.00423 0.74650 D15 -1.25562 -0.00004 -0.00043 -0.00388 -0.00431 -1.25993 D16 2.85710 -0.00002 -0.00030 -0.00321 -0.00351 2.85359 D17 -1.25562 -0.00004 -0.00043 -0.00388 -0.00431 -1.25993 D18 3.02122 -0.00003 -0.00054 -0.00385 -0.00439 3.01683 D19 0.85075 -0.00001 -0.00042 -0.00317 -0.00359 0.84716 D20 -3.09500 0.00000 0.00001 0.00169 0.00169 -3.09331 D21 0.02601 -0.00002 0.00009 0.00121 0.00129 0.02730 D22 -0.98233 0.00001 0.00011 0.00200 0.00211 -0.98022 D23 2.13868 0.00000 0.00019 0.00153 0.00172 2.14039 D24 1.01581 0.00000 0.00012 0.00232 0.00244 1.01824 D25 -2.14637 -0.00001 0.00020 0.00184 0.00204 -2.14433 D26 0.03997 0.00005 -0.00011 0.00126 0.00115 0.04112 D27 -3.11898 0.00003 -0.00003 0.00050 0.00047 -3.11851 D28 -3.12310 0.00003 -0.00002 0.00077 0.00074 -3.12236 D29 0.00113 0.00002 0.00006 0.00001 0.00006 0.00120 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.005317 0.001800 NO RMS Displacement 0.002023 0.001200 NO Predicted change in Energy=-5.697515D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080348 2.142663 1.046097 2 1 0 0.834095 1.381952 0.970555 3 1 0 -0.737953 1.935440 1.706760 4 6 0 0.160864 3.253350 0.345100 5 1 0 1.000992 3.392551 -0.314452 6 6 0 -0.804760 4.420287 0.367546 7 1 0 -0.234747 5.307586 0.633618 8 1 0 -1.178136 4.594014 -0.637875 9 6 0 -1.991430 4.308114 1.341307 10 1 0 -2.416335 5.301211 1.468684 11 1 0 -1.627678 4.009674 2.320633 12 6 0 -3.118359 3.384778 0.926389 13 1 0 -3.948778 3.371380 1.612263 14 6 0 -3.180491 2.646950 -0.161387 15 1 0 -2.381617 2.602424 -0.874725 16 1 0 -4.039854 2.039028 -0.372214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073555 0.000000 3 H 1.071930 1.821999 0.000000 4 C 1.315867 2.084842 2.097350 0.000000 5 H 2.064194 2.391988 3.038486 1.077126 0.000000 6 C 2.536025 3.504418 2.823548 1.514819 2.186802 7 H 3.207205 4.082469 3.574384 2.111785 2.468450 8 H 3.229344 4.117458 3.571987 2.134605 2.509325 9 C 3.011410 4.084540 2.708199 2.595636 3.540392 10 H 4.048262 5.116054 3.768562 3.478236 4.301241 11 H 2.833289 3.845512 2.338995 2.770134 3.772853 12 C 3.433498 4.431157 2.894113 3.332938 4.302185 13 H 4.250194 5.219721 3.518558 4.302185 5.311582 14 C 3.513601 4.358717 3.156297 3.433498 4.250194 15 H 3.156297 3.903257 3.132183 2.894113 3.518558 16 H 4.358717 5.098054 3.903257 4.431157 5.219721 6 7 8 9 10 6 C 0.000000 7 H 1.087662 0.000000 8 H 1.086490 1.736624 0.000000 9 C 1.539149 2.141425 2.158784 0.000000 10 H 2.141425 2.335958 2.543787 1.087662 0.000000 11 H 2.158784 2.543787 3.048985 1.086490 1.736624 12 C 2.595636 3.478236 2.770134 1.514819 2.111785 13 H 3.540392 4.301241 3.772853 2.186802 2.468450 14 C 3.011410 4.048262 2.833289 2.536025 3.207205 15 H 2.708199 3.768562 2.338995 2.823548 3.574384 16 H 4.084540 5.116054 3.845512 3.504418 4.082469 11 12 13 14 15 11 H 0.000000 12 C 2.134605 0.000000 13 H 2.509325 1.077126 0.000000 14 C 3.229344 1.315867 2.064194 0.000000 15 H 3.571987 2.097350 3.038486 1.071930 0.000000 16 H 4.117458 2.084842 2.391988 1.073555 1.821999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660647 -0.995856 0.573236 2 1 0 2.472227 -1.696983 0.620994 3 1 0 0.879461 -1.124823 1.295836 4 6 0 1.631426 -0.048893 -0.339953 5 1 0 2.439982 0.015553 -1.048672 6 6 0 0.573968 1.021918 -0.512645 7 1 0 1.075714 1.985213 -0.454988 8 1 0 0.161789 0.958030 -1.515883 9 6 0 -0.573968 1.021918 0.512645 10 1 0 -1.075714 1.985213 0.454988 11 1 0 -0.161789 0.958030 1.515883 12 6 0 -1.631426 -0.048893 0.339953 13 1 0 -2.439982 0.015553 1.048672 14 6 0 -1.660647 -0.995856 -0.573236 15 1 0 -0.879461 -1.124823 -1.295836 16 1 0 -2.472227 -1.696983 -0.620994 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944347 2.5966332 2.1660777 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 223.7730926545 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= 7.78D-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\kfl13\Desktop\3Y-Transition State Computation\gauche cope opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000218 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687716103 A.U. after 7 cycles NFock= 7 Conv=0.72D-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 -0.000010128 0.000045899 -0.000062934 2 1 0.000008422 0.000003089 0.000001199 3 1 -0.000005214 -0.000002721 0.000010075 4 6 0.000018732 -0.000016765 0.000064698 5 1 0.000002982 -0.000005726 -0.000020693 6 6 0.000053272 0.000000962 -0.000014958 7 1 0.000023339 -0.000017323 -0.000011495 8 1 0.000007299 -0.000003405 -0.000021468 9 6 -0.000052988 0.000002743 0.000015731 10 1 -0.000025974 -0.000016831 0.000004349 11 1 -0.000008378 -0.000010569 0.000018544 12 6 -0.000018990 0.000013364 -0.000065405 13 1 -0.000004428 -0.000012991 0.000016774 14 6 0.000014827 0.000014970 0.000075673 15 1 0.000005064 0.000000789 -0.000010481 16 1 -0.000007837 0.000004514 0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075673 RMS 0.000026013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111555 RMS 0.000022002 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= -5.36D-07 DEPred=-5.70D-07 R= 9.41D-01 Trust test= 9.41D-01 RLast= 1.35D-02 DXMaxT set to 1.37D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00201 0.00237 0.00937 0.01265 0.01904 Eigenvalues --- 0.02681 0.02682 0.03244 0.03516 0.04702 Eigenvalues --- 0.04930 0.05121 0.05207 0.09850 0.11480 Eigenvalues --- 0.13191 0.14020 0.14876 0.15313 0.15998 Eigenvalues --- 0.16000 0.16000 0.16339 0.19946 0.21999 Eigenvalues --- 0.22001 0.24195 0.28519 0.32659 0.34111 Eigenvalues --- 0.36675 0.37161 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38227 0.39559 Eigenvalues --- 0.53930 0.62012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.94058557D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92843 0.09971 -0.02259 -0.01611 0.01056 Iteration 1 RMS(Cart)= 0.00037424 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R2 2.02565 0.00001 -0.00001 0.00005 0.00003 2.02569 R3 2.48663 -0.00007 0.00001 -0.00010 -0.00009 2.48654 R4 2.03547 0.00001 -0.00001 0.00006 0.00005 2.03552 R5 2.86259 -0.00001 -0.00002 -0.00002 -0.00004 2.86255 R6 2.05538 0.00000 -0.00002 -0.00001 -0.00003 2.05535 R7 2.05317 0.00002 0.00004 0.00001 0.00005 2.05322 R8 2.90857 0.00011 0.00007 0.00024 0.00031 2.90888 R9 2.05538 0.00000 -0.00002 -0.00001 -0.00003 2.05535 R10 2.05317 0.00002 0.00004 0.00001 0.00005 2.05322 R11 2.86259 -0.00001 -0.00002 -0.00002 -0.00004 2.86255 R12 2.03547 0.00001 -0.00001 0.00006 0.00005 2.03552 R13 2.48663 -0.00007 0.00001 -0.00010 -0.00009 2.48654 R14 2.02565 0.00001 -0.00001 0.00005 0.00003 2.02569 R15 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 A1 2.02903 0.00000 -0.00002 0.00001 0.00000 2.02903 A2 2.11490 -0.00001 0.00003 -0.00010 -0.00006 2.11484 A3 2.13912 0.00001 -0.00002 0.00009 0.00007 2.13919 A4 2.07489 -0.00001 0.00000 -0.00005 -0.00005 2.07484 A5 2.21847 0.00001 0.00000 0.00010 0.00010 2.21857 A6 1.98965 0.00000 0.00001 -0.00005 -0.00004 1.98961 A7 1.87339 -0.00003 -0.00009 -0.00003 -0.00012 1.87327 A8 1.90554 -0.00002 0.00001 -0.00017 -0.00016 1.90538 A9 2.03164 0.00004 -0.00002 0.00016 0.00014 2.03178 A10 1.85046 0.00000 0.00001 0.00001 0.00002 1.85048 A11 1.88467 0.00001 0.00005 0.00005 0.00010 1.88477 A12 1.90938 0.00000 0.00004 -0.00003 0.00001 1.90939 A13 1.88467 0.00001 0.00005 0.00005 0.00010 1.88477 A14 1.90938 0.00000 0.00004 -0.00003 0.00001 1.90939 A15 2.03164 0.00004 -0.00002 0.00016 0.00014 2.03178 A16 1.85046 0.00000 0.00001 0.00001 0.00002 1.85048 A17 1.87339 -0.00003 -0.00009 -0.00003 -0.00012 1.87327 A18 1.90554 -0.00002 0.00001 -0.00017 -0.00016 1.90538 A19 1.98965 0.00000 0.00001 -0.00005 -0.00004 1.98961 A20 2.21847 0.00001 0.00000 0.00010 0.00010 2.21857 A21 2.07489 -0.00001 0.00000 -0.00005 -0.00005 2.07484 A22 2.13912 0.00001 -0.00002 0.00009 0.00007 2.13919 A23 2.11490 -0.00001 0.00003 -0.00010 -0.00006 2.11484 A24 2.02903 0.00000 -0.00002 0.00001 0.00000 2.02903 D1 0.00120 0.00001 -0.00002 0.00057 0.00056 0.00175 D2 -3.11851 0.00000 -0.00032 0.00014 -0.00018 -3.11869 D3 -3.12236 0.00000 0.00017 -0.00007 0.00010 -3.12226 D4 0.04112 -0.00001 -0.00013 -0.00051 -0.00064 0.04048 D5 2.14039 0.00002 0.00033 0.00036 0.00069 2.14108 D6 -2.14433 0.00000 0.00030 0.00027 0.00057 -2.14376 D7 0.02730 0.00000 0.00034 0.00020 0.00055 0.02785 D8 -0.98022 0.00001 0.00004 -0.00005 -0.00002 -0.98024 D9 1.01824 -0.00002 0.00001 -0.00015 -0.00014 1.01810 D10 -3.09331 -0.00001 0.00005 -0.00021 -0.00016 -3.09347 D11 2.85359 0.00001 0.00003 -0.00005 -0.00003 2.85357 D12 0.84716 0.00000 -0.00003 -0.00007 -0.00011 0.84705 D13 -1.32251 0.00000 -0.00006 0.00006 0.00000 -1.32251 D14 0.74650 0.00001 0.00012 -0.00017 -0.00005 0.74646 D15 -1.25993 0.00000 0.00006 -0.00019 -0.00013 -1.26006 D16 2.85359 0.00001 0.00003 -0.00005 -0.00003 2.85357 D17 -1.25993 0.00000 0.00006 -0.00019 -0.00013 -1.26006 D18 3.01683 -0.00001 0.00000 -0.00021 -0.00021 3.01662 D19 0.84716 0.00000 -0.00003 -0.00007 -0.00011 0.84705 D20 -3.09331 -0.00001 0.00005 -0.00021 -0.00016 -3.09347 D21 0.02730 0.00000 0.00034 0.00020 0.00055 0.02785 D22 -0.98022 0.00001 0.00004 -0.00005 -0.00002 -0.98024 D23 2.14039 0.00002 0.00033 0.00036 0.00069 2.14108 D24 1.01824 -0.00002 0.00001 -0.00015 -0.00014 1.01810 D25 -2.14433 0.00000 0.00030 0.00027 0.00057 -2.14376 D26 0.04112 -0.00001 -0.00013 -0.00051 -0.00064 0.04048 D27 -3.11851 0.00000 -0.00032 0.00014 -0.00018 -3.11869 D28 -3.12236 0.00000 0.00017 -0.00007 0.00010 -3.12226 D29 0.00120 0.00001 -0.00002 0.00057 0.00056 0.00175 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000950 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-7.535661D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0736 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0719 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3159 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0771 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5148 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0865 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5391 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0865 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5148 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0771 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3159 -DE/DX = -0.0001 ! ! R14 R(14,15) 1.0719 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2548 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.1751 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.5626 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8822 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1088 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.9985 -DE/DX = 0.0 ! ! A7 A(4,6,7) 107.3371 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.1794 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.4042 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0235 -DE/DX = 0.0 ! ! A11 A(7,6,9) 107.9834 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.3997 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.9834 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.3997 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.4042 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0235 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.3371 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1794 -DE/DX = 0.0 ! ! A19 A(9,12,13) 113.9985 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1088 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8822 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.5626 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1751 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2548 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0685 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -178.6773 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -178.898 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 2.3561 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.6355 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.8611 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 1.5644 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -56.1624 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 58.341 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -177.2335 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 163.4988 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 48.5387 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -75.774 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 42.7715 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -72.1885 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 163.4988 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -72.1885 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 172.8515 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 48.5387 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -177.2335 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 1.5644 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -56.1624 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.6355 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 58.341 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -122.8611 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 2.3561 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -178.6773 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -178.898 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.0685 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080348 2.142663 1.046097 2 1 0 0.834095 1.381952 0.970555 3 1 0 -0.737953 1.935440 1.706760 4 6 0 0.160864 3.253350 0.345100 5 1 0 1.000992 3.392551 -0.314452 6 6 0 -0.804760 4.420287 0.367546 7 1 0 -0.234747 5.307586 0.633618 8 1 0 -1.178136 4.594014 -0.637875 9 6 0 -1.991430 4.308114 1.341307 10 1 0 -2.416335 5.301211 1.468684 11 1 0 -1.627678 4.009674 2.320633 12 6 0 -3.118359 3.384778 0.926389 13 1 0 -3.948778 3.371380 1.612263 14 6 0 -3.180491 2.646950 -0.161387 15 1 0 -2.381617 2.602424 -0.874725 16 1 0 -4.039854 2.039028 -0.372214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073555 0.000000 3 H 1.071930 1.821999 0.000000 4 C 1.315867 2.084842 2.097350 0.000000 5 H 2.064194 2.391988 3.038486 1.077126 0.000000 6 C 2.536025 3.504418 2.823548 1.514819 2.186802 7 H 3.207205 4.082469 3.574384 2.111785 2.468450 8 H 3.229344 4.117458 3.571987 2.134605 2.509325 9 C 3.011410 4.084540 2.708199 2.595636 3.540392 10 H 4.048262 5.116054 3.768562 3.478236 4.301241 11 H 2.833289 3.845512 2.338995 2.770134 3.772853 12 C 3.433498 4.431157 2.894113 3.332938 4.302185 13 H 4.250194 5.219721 3.518558 4.302185 5.311582 14 C 3.513601 4.358717 3.156297 3.433498 4.250194 15 H 3.156297 3.903257 3.132183 2.894113 3.518558 16 H 4.358717 5.098054 3.903257 4.431157 5.219721 6 7 8 9 10 6 C 0.000000 7 H 1.087662 0.000000 8 H 1.086490 1.736624 0.000000 9 C 1.539149 2.141425 2.158784 0.000000 10 H 2.141425 2.335958 2.543787 1.087662 0.000000 11 H 2.158784 2.543787 3.048985 1.086490 1.736624 12 C 2.595636 3.478236 2.770134 1.514819 2.111785 13 H 3.540392 4.301241 3.772853 2.186802 2.468450 14 C 3.011410 4.048262 2.833289 2.536025 3.207205 15 H 2.708199 3.768562 2.338995 2.823548 3.574384 16 H 4.084540 5.116054 3.845512 3.504418 4.082469 11 12 13 14 15 11 H 0.000000 12 C 2.134605 0.000000 13 H 2.509325 1.077126 0.000000 14 C 3.229344 1.315867 2.064194 0.000000 15 H 3.571987 2.097350 3.038486 1.071930 0.000000 16 H 4.117458 2.084842 2.391988 1.073555 1.821999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660647 -0.995856 0.573236 2 1 0 2.472227 -1.696983 0.620994 3 1 0 0.879461 -1.124823 1.295836 4 6 0 1.631426 -0.048893 -0.339953 5 1 0 2.439982 0.015553 -1.048672 6 6 0 0.573968 1.021918 -0.512645 7 1 0 1.075714 1.985213 -0.454988 8 1 0 0.161789 0.958030 -1.515883 9 6 0 -0.573968 1.021918 0.512645 10 1 0 -1.075714 1.985213 0.454988 11 1 0 -0.161789 0.958030 1.515883 12 6 0 -1.631426 -0.048893 0.339953 13 1 0 -2.439982 0.015553 1.048672 14 6 0 -1.660647 -0.995856 -0.573236 15 1 0 -0.879461 -1.124823 -1.295836 16 1 0 -2.472227 -1.696983 -0.620994 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944347 2.5966332 2.1660777 ********************************************************************** 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 -- -11.17060 -11.17048 -11.16868 -11.16843 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09942 -1.04286 -0.97396 -0.88531 Alpha occ. eigenvalues -- -0.76333 -0.72001 -0.65810 -0.64877 -0.59783 Alpha occ. eigenvalues -- -0.58970 -0.54559 -0.53764 -0.49748 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34765 Alpha virt. eigenvalues -- 0.19445 0.19968 0.26776 0.29716 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36166 0.36920 0.38838 Alpha virt. eigenvalues -- 0.39062 0.39237 0.40771 0.51502 0.52367 Alpha virt. eigenvalues -- 0.58871 0.64708 0.85311 0.90948 0.91951 Alpha virt. eigenvalues -- 0.94942 0.99228 1.03980 1.05956 1.07815 Alpha virt. eigenvalues -- 1.09178 1.09408 1.11294 1.11755 1.15045 Alpha virt. eigenvalues -- 1.19443 1.21594 1.33702 1.33740 1.36438 Alpha virt. eigenvalues -- 1.37472 1.38142 1.40896 1.42921 1.43971 Alpha virt. eigenvalues -- 1.44873 1.48467 1.51479 1.63185 1.65935 Alpha virt. eigenvalues -- 1.70902 1.78136 1.99484 2.04425 2.26764 Alpha virt. eigenvalues -- 2.65533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202859 0.397001 0.396640 0.548284 -0.044973 -0.069816 2 H 0.397001 0.468710 -0.021470 -0.052350 -0.002727 0.002537 3 H 0.396640 -0.021470 0.455065 -0.049626 0.002265 -0.002900 4 C 0.548284 -0.052350 -0.049626 5.255862 0.403811 0.268280 5 H -0.044973 -0.002727 0.002265 0.403811 0.465880 -0.042417 6 C -0.069816 0.002537 -0.002900 0.268280 -0.042417 5.429769 7 H 0.001054 -0.000058 0.000025 -0.050645 -0.000821 0.390280 8 H 0.000876 -0.000053 0.000042 -0.048593 -0.000361 0.382916 9 C -0.003172 0.000014 -0.001321 -0.072174 0.002274 0.257304 10 H -0.000034 0.000000 0.000093 0.003276 -0.000028 -0.041988 11 H 0.002151 -0.000044 0.000036 -0.002282 0.000023 -0.042191 12 C -0.001534 0.000007 0.001306 0.003953 -0.000068 -0.072174 13 H 0.000024 0.000000 0.000027 -0.000068 0.000000 0.002274 14 C -0.002597 0.000034 0.001269 -0.001534 0.000024 -0.003172 15 H 0.001269 0.000010 0.000022 0.001306 0.000027 -0.001321 16 H 0.000034 0.000000 0.000010 0.000007 0.000000 0.000014 7 8 9 10 11 12 1 C 0.001054 0.000876 -0.003172 -0.000034 0.002151 -0.001534 2 H -0.000058 -0.000053 0.000014 0.000000 -0.000044 0.000007 3 H 0.000025 0.000042 -0.001321 0.000093 0.000036 0.001306 4 C -0.050645 -0.048593 -0.072174 0.003276 -0.002282 0.003953 5 H -0.000821 -0.000361 0.002274 -0.000028 0.000023 -0.000068 6 C 0.390280 0.382916 0.257304 -0.041988 -0.042191 -0.072174 7 H 0.506690 -0.028477 -0.041988 -0.003295 -0.001064 0.003276 8 H -0.028477 0.509656 -0.042191 -0.001064 0.003381 -0.002282 9 C -0.041988 -0.042191 5.429769 0.390280 0.382916 0.268280 10 H -0.003295 -0.001064 0.390280 0.506690 -0.028477 -0.050645 11 H -0.001064 0.003381 0.382916 -0.028477 0.509656 -0.048593 12 C 0.003276 -0.002282 0.268280 -0.050645 -0.048593 5.255862 13 H -0.000028 0.000023 -0.042417 -0.000821 -0.000361 0.403811 14 C -0.000034 0.002151 -0.069816 0.001054 0.000876 0.548284 15 H 0.000093 0.000036 -0.002900 0.000025 0.000042 -0.049626 16 H 0.000000 -0.000044 0.002537 -0.000058 -0.000053 -0.052350 13 14 15 16 1 C 0.000024 -0.002597 0.001269 0.000034 2 H 0.000000 0.000034 0.000010 0.000000 3 H 0.000027 0.001269 0.000022 0.000010 4 C -0.000068 -0.001534 0.001306 0.000007 5 H 0.000000 0.000024 0.000027 0.000000 6 C 0.002274 -0.003172 -0.001321 0.000014 7 H -0.000028 -0.000034 0.000093 0.000000 8 H 0.000023 0.002151 0.000036 -0.000044 9 C -0.042417 -0.069816 -0.002900 0.002537 10 H -0.000821 0.001054 0.000025 -0.000058 11 H -0.000361 0.000876 0.000042 -0.000053 12 C 0.403811 0.548284 -0.049626 -0.052350 13 H 0.465880 -0.044973 0.002265 -0.002727 14 C -0.044973 5.202859 0.396640 0.397001 15 H 0.002265 0.396640 0.455065 -0.021470 16 H -0.002727 0.397001 -0.021470 0.468710 Mulliken charges: 1 1 C -0.428067 2 H 0.208387 3 H 0.218517 4 C -0.207508 5 H 0.217092 6 C -0.457396 7 H 0.224993 8 H 0.223983 9 C -0.457396 10 H 0.224993 11 H 0.223983 12 C -0.207508 13 H 0.217092 14 C -0.428067 15 H 0.218517 16 H 0.208387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001163 4 C 0.009583 6 C -0.008420 9 C -0.008420 12 C 0.009583 14 C -0.001163 Electronic spatial extent (au): = 654.9246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4557 Z= 0.0000 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6965 YY= -38.4502 ZZ= -38.4964 XY= 0.0000 XZ= -2.1547 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1488 YY= 0.0975 ZZ= 0.0513 XY= 0.0000 XZ= -2.1547 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.3652 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.0041 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.5500 YYZ= 0.0000 XYZ= -3.3112 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6348 YYYY= -243.1680 ZZZZ= -130.6031 XXXY= 0.0000 XXXZ= -19.6714 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -5.0524 ZZZY= 0.0000 XXYY= -117.4353 XXZZ= -111.0328 YYZZ= -63.4222 XXYZ= 0.0000 YYXZ= 4.3252 ZZXY= 0.0000 N-N= 2.237730926545D+02 E-N=-9.858041597374D+02 KE= 2.312702643722D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RHF|3-21G|C6H10|KFL13|07-Dec-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,0.0803480109,2.142662612,1.0460965034|H,0.834094511, 1.381951904,0.9705550177|H,-0.737952935,1.9354400553,1.7067600503|C,0. 1608641118,3.2533501662,0.3450997659|H,1.0009916797,3.3925512282,-0.31 44517167|C,-0.8047602533,4.4202872267,0.3675456863|H,-0.2347469451,5.3 075863335,0.6336183739|H,-1.1781356372,4.594014179,-0.6378746955|C,-1. 9914298564,4.30811404,1.341306963|H,-2.416334592,5.3012105413,1.468683 7854|H,-1.6276784796,4.0096739751,2.3206326697|C,-3.1183589087,3.38477 75172,0.9263889996|H,-3.9487783271,3.3713795868,1.6122632659|C,-3.1804 911936,2.6469497736,-0.1613866723|H,-2.3816174406,2.6024241457,-0.8747 254014|H,-4.0398538749,2.0390283157,-0.3722144853||Version=EM64W-G09Re vD.01|State=1-A|HF=-231.6877161|RMSD=7.237e-009|RMSF=2.601e-005|Dipole =0.0135034,0.1749837,0.0366132|Quadrupole=0.0245898,0.0167228,-0.04131 25,0.3308065,-1.5633476,0.1444509|PG=C01 [X(C6H10)]||@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 10:51:49 2015.