Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8336. 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 29-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\hexadiene_anit_2.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; ----------------------------------- Optimisation of 1,5-hexadiene anti2 ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.13477 -1.05933 1.00328 C 0.53183 -0.94686 -0.38041 H 0.10417 -0.19411 1.58568 H 0.22427 -1.93527 1.50201 H 0.29289 -1.81209 -0.96281 H 0.17279 -0.07093 -0.87914 C -1.66202 -1.15639 0.83095 C -2.41467 -0.02958 0.81133 H -2.1289 -2.1135 0.72671 H -3.47581 -0.09702 0.69159 H -1.94779 0.92752 0.91557 C 2.05908 -0.84981 -0.20808 C 2.86845 -1.76143 -0.80004 H 2.48791 -0.02369 0.31968 H 3.93086 -1.67277 -0.70877 H 2.44509 -2.56987 -1.3587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(2,12,13) 120.0672 estimate D2E/DX2 ! ! A20 A(2,12,14) 120.0868 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6996 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -90.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 90.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 30.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -150.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 150.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -30.0 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 122.2049 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -62.2049 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 2.2049 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 177.7951 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -117.7951 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 57.7951 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -180.0 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 180.0 estimate D2E/DX2 ! ! D26 D(2,12,13,15) 177.8036 estimate D2E/DX2 ! ! D27 D(2,12,13,16) -2.1964 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 2.1964 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -177.8036 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 -0.134771 -1.059334 1.003278 2 6 0 0.531831 -0.946863 -0.380410 3 1 0 0.104173 -0.194108 1.585678 4 1 0 0.224265 -1.935270 1.502006 5 1 0 0.292886 -1.812089 -0.962810 6 1 0 0.172794 -0.070928 -0.879138 7 6 0 -1.662018 -1.156391 0.830950 8 6 0 -2.414671 -0.029583 0.811327 9 1 0 -2.128899 -2.113499 0.726709 10 1 0 -3.475810 -0.097019 0.691593 11 1 0 -1.947790 0.927525 0.915568 12 6 0 2.059077 -0.849806 -0.208082 13 6 0 2.868452 -1.761432 -0.800043 14 1 0 2.487910 -0.023688 0.319679 15 1 0 3.930860 -1.672771 -0.708774 16 1 0 2.445088 -2.569868 -1.358697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 3.024610 2.468846 0.000000 6 H 2.148263 1.070000 2.468846 3.024610 1.747303 7 C 1.540000 2.514809 2.148263 2.148263 2.732978 8 C 2.509019 3.308098 2.640315 3.327561 3.695370 9 H 2.272510 3.109057 3.067328 2.483995 2.968226 10 H 3.490808 4.234691 3.691218 4.210284 4.458878 11 H 2.691159 3.367701 2.432624 3.641061 4.006797 12 C 2.514809 1.540000 2.732978 2.732978 2.148263 13 C 3.572711 2.509864 3.973589 3.510182 2.581201 14 H 2.901435 2.273461 2.704441 3.190004 3.108261 15 H 4.453850 3.491155 4.700477 4.323805 3.649492 16 H 3.810028 2.692906 4.448985 3.676736 2.315800 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 C 3.091012 1.355200 0.000000 9 H 3.471114 1.070000 2.105120 0.000000 10 H 3.972429 2.105120 1.070000 2.425200 0.000000 11 H 2.952077 2.105120 1.070000 3.052261 1.853294 12 C 2.148263 3.875582 4.661157 4.473243 5.657834 13 C 3.182866 4.852976 5.788541 5.237217 6.726434 14 H 2.607519 4.332011 4.927175 5.084084 5.975756 15 H 4.088763 5.823889 6.728784 6.243038 7.700830 16 H 3.411452 4.864236 5.897399 5.047628 6.736150 11 12 13 14 15 11 H 0.000000 12 C 4.525095 0.000000 13 C 5.776678 1.355200 0.000000 14 H 4.575514 1.070000 2.101985 0.000000 15 H 6.630124 2.105120 1.070000 2.420597 0.000000 16 H 6.058170 2.105120 1.070000 3.049887 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 0.539618 0.093906 0.682630 2 6 0 -0.471909 -0.035786 -0.471317 3 1 0 0.655248 -0.854740 1.163879 4 1 0 0.182510 0.812001 1.390947 5 1 0 -0.587538 0.912860 -0.952566 6 1 0 -0.114801 -0.753881 -1.179634 7 6 0 1.898694 0.555418 0.124490 8 6 0 2.814218 -0.361043 -0.273609 9 1 0 2.120134 1.599671 0.051013 10 1 0 3.758512 -0.040382 -0.661407 11 1 0 2.592779 -1.405296 -0.200131 12 6 0 -1.830985 -0.497298 0.086822 13 6 0 -2.939128 0.256261 -0.115009 14 1 0 -1.916715 -1.446480 0.573240 15 1 0 -3.888941 -0.082524 0.242732 16 1 0 -2.864250 1.190019 -0.632107 --------------------------------------------------------------------- Rotational constants (GHZ): 13.8248466 1.4110253 1.3949286 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 212.9049114120 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= 9.62D-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=4722663. 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) = -231.683224402 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17746 -11.17708 -11.16556 -11.16486 -11.16047 Alpha occ. eigenvalues -- -11.16038 -1.09400 -1.04135 -0.96837 -0.86082 Alpha occ. eigenvalues -- -0.76325 -0.75546 -0.66235 -0.63068 -0.60978 Alpha occ. eigenvalues -- -0.56144 -0.55739 -0.52555 -0.51006 -0.48998 Alpha occ. eigenvalues -- -0.45870 -0.36184 -0.34406 Alpha virt. eigenvalues -- 0.17324 0.18870 0.27964 0.29333 0.30449 Alpha virt. eigenvalues -- 0.31774 0.33674 0.35062 0.37110 0.37751 Alpha virt. eigenvalues -- 0.38718 0.39239 0.43992 0.49853 0.51840 Alpha virt. eigenvalues -- 0.56713 0.58346 0.85901 0.91592 0.93415 Alpha virt. eigenvalues -- 0.94638 0.98670 0.99198 1.00474 1.03535 Alpha virt. eigenvalues -- 1.07604 1.09750 1.10073 1.10310 1.12456 Alpha virt. eigenvalues -- 1.19121 1.21586 1.28843 1.30869 1.33227 Alpha virt. eigenvalues -- 1.35980 1.38595 1.39323 1.40072 1.40372 Alpha virt. eigenvalues -- 1.44007 1.46624 1.62400 1.65467 1.73218 Alpha virt. eigenvalues -- 1.77789 1.79897 1.98425 2.15761 2.23215 Alpha virt. eigenvalues -- 2.51996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.471655 0.226057 0.393688 0.384671 -0.045139 -0.048533 2 C 0.226057 5.456045 -0.046241 -0.045645 0.393397 0.383764 3 H 0.393688 -0.046241 0.488616 -0.021595 0.002959 -0.001014 4 H 0.384671 -0.045645 -0.021595 0.490613 -0.000898 0.003263 5 H -0.045139 0.393397 0.002959 -0.000898 0.487168 -0.020808 6 H -0.048533 0.383764 -0.001014 0.003263 -0.020808 0.493634 7 C 0.278605 -0.089140 -0.044554 -0.041468 0.000021 -0.000422 8 C -0.090765 0.000120 -0.000172 0.002567 0.000393 0.002367 9 H -0.030777 0.000961 0.001587 -0.001197 0.000376 0.000089 10 H 0.002504 -0.000054 0.000047 -0.000052 -0.000002 -0.000016 11 H -0.002007 0.000290 0.001528 0.000057 0.000006 0.000372 12 C -0.087660 0.275007 -0.000385 0.000567 -0.046106 -0.045214 13 C 0.001853 -0.082879 0.000123 0.000688 0.001086 0.000554 14 H -0.000384 -0.031754 0.001194 0.000254 0.001688 0.000121 15 H -0.000077 0.002681 0.000001 -0.000008 0.000095 -0.000062 16 H 0.000068 -0.002008 0.000002 0.000050 0.002155 0.000101 7 8 9 10 11 12 1 C 0.278605 -0.090765 -0.030777 0.002504 -0.002007 -0.087660 2 C -0.089140 0.000120 0.000961 -0.000054 0.000290 0.275007 3 H -0.044554 -0.000172 0.001587 0.000047 0.001528 -0.000385 4 H -0.041468 0.002567 -0.001197 -0.000052 0.000057 0.000567 5 H 0.000021 0.000393 0.000376 -0.000002 0.000006 -0.046106 6 H -0.000422 0.002367 0.000089 -0.000016 0.000372 -0.045214 7 C 5.298538 0.526289 0.399747 -0.050241 -0.054341 0.005259 8 C 0.526289 5.224065 -0.039478 0.394098 0.400388 -0.000048 9 H 0.399747 -0.039478 0.443943 -0.001313 0.001976 -0.000033 10 H -0.050241 0.394098 -0.001313 0.462943 -0.018956 0.000001 11 H -0.054341 0.400388 0.001976 -0.018956 0.464623 -0.000008 12 C 0.005259 -0.000048 -0.000033 0.000001 -0.000008 5.295099 13 C -0.000084 -0.000001 0.000001 0.000000 0.000000 0.535062 14 H -0.000029 0.000003 0.000000 0.000000 0.000000 0.397003 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051528 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.053530 13 14 15 16 1 C 0.001853 -0.000384 -0.000077 0.000068 2 C -0.082879 -0.031754 0.002681 -0.002008 3 H 0.000123 0.001194 0.000001 0.000002 4 H 0.000688 0.000254 -0.000008 0.000050 5 H 0.001086 0.001688 0.000095 0.002155 6 H 0.000554 0.000121 -0.000062 0.000101 7 C -0.000084 -0.000029 0.000001 -0.000002 8 C -0.000001 0.000003 0.000000 0.000000 9 H 0.000001 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.535062 0.397003 -0.051528 -0.053530 13 C 5.212677 -0.039196 0.393472 0.399530 14 H -0.039196 0.447696 -0.001251 0.002009 15 H 0.393472 -0.001251 0.465881 -0.018941 16 H 0.399530 0.002009 -0.018941 0.463202 Mulliken charges: 1 1 C -0.453758 2 C -0.440602 3 H 0.224217 4 H 0.228132 5 H 0.223608 6 H 0.231804 7 C -0.228178 8 C -0.419825 9 H 0.224116 10 H 0.211041 11 H 0.206073 12 C -0.223486 13 C -0.422888 14 H 0.222645 15 H 0.209736 16 H 0.207365 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001410 2 C 0.014810 7 C -0.004062 8 C -0.002711 12 C -0.000841 13 C -0.005786 Electronic spatial extent (au): = 888.6376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0047 Y= 0.0184 Z= 0.0204 Tot= 0.0279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4432 YY= -36.3534 ZZ= -41.5664 XY= 0.1408 XZ= -1.4773 YZ= -1.2668 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3222 YY= 2.7676 ZZ= -2.4454 XY= 0.1408 XZ= -1.4773 YZ= -1.2668 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5836 YYY= 0.2212 ZZZ= 0.6528 XYY= 1.7806 XXY= 1.4096 XXZ= -3.0274 XZZ= -0.5210 YZZ= 0.1050 YYZ= 0.2817 XYZ= 3.3891 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -988.3513 YYYY= -98.4089 ZZZZ= -99.7187 XXXY= 3.2287 XXXZ= -34.0851 YYYX= 0.9393 YYYZ= -3.5100 ZZZX= -0.2991 ZZZY= -0.7970 XXYY= -181.9400 XXZZ= -206.3585 YYZZ= -32.5439 XXYZ= -9.7815 YYXZ= -0.2356 ZZXY= -0.9256 N-N= 2.129049114120D+02 E-N=-9.638969863403D+02 KE= 2.311225080084D+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 -0.027797816 -0.007502565 -0.014111939 2 6 0.028163556 0.004452117 0.020519343 3 1 0.001871348 0.006534780 0.006587226 4 1 0.005866969 -0.006409716 0.005293089 5 1 -0.001468823 -0.005963227 -0.006956592 6 1 -0.005428750 0.007426004 -0.004787712 7 6 -0.011347088 0.052966931 0.008118873 8 6 0.023704991 -0.049201477 -0.000434434 9 1 0.002036012 -0.003910969 -0.001105486 10 1 -0.002291646 0.005384277 -0.001131285 11 1 -0.003274775 0.004158829 0.001086848 12 6 0.012605594 -0.041229879 -0.041318711 13 6 -0.025949725 0.038229324 0.027835110 14 1 -0.003183656 0.002761619 0.004612840 15 1 0.002806060 -0.004675794 -0.002232689 16 1 0.003687749 -0.003020255 -0.001974482 ------------------------------------------------------------------- Cartesian Forces: Max 0.052966931 RMS 0.017849787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043041624 RMS 0.008937309 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 0.01220 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 0.15967 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22006 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.46414506D-02 EMin= 2.36824062D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04860192 RMS(Int)= 0.00193374 Iteration 2 RMS(Cart)= 0.00255160 RMS(Int)= 0.00039582 Iteration 3 RMS(Cart)= 0.00000391 RMS(Int)= 0.00039581 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00858 0.00000 0.02862 0.02862 2.93880 R2 2.02201 0.00929 0.00000 0.02400 0.02400 2.04601 R3 2.02201 0.00968 0.00000 0.02502 0.02502 2.04703 R4 2.91018 -0.01008 0.00000 -0.03361 -0.03361 2.87657 R5 2.02201 0.00894 0.00000 0.02310 0.02310 2.04510 R6 2.02201 0.01013 0.00000 0.02619 0.02619 2.04819 R7 2.91018 -0.01191 0.00000 -0.03974 -0.03974 2.87044 R8 2.56096 -0.04304 0.00000 -0.07770 -0.07770 2.48326 R9 2.02201 0.00272 0.00000 0.00702 0.00702 2.02903 R10 2.02201 0.00206 0.00000 0.00532 0.00532 2.02733 R11 2.02201 0.00240 0.00000 0.00619 0.00619 2.02820 R12 2.56096 -0.04248 0.00000 -0.07669 -0.07669 2.48427 R13 2.02201 0.00313 0.00000 0.00809 0.00809 2.03010 R14 2.02201 0.00221 0.00000 0.00571 0.00571 2.02771 R15 2.02201 0.00185 0.00000 0.00479 0.00479 2.02680 A1 1.91063 0.00002 0.00000 0.00675 0.00663 1.91727 A2 1.91063 -0.00354 0.00000 -0.01972 -0.01993 1.89071 A3 1.91063 0.00675 0.00000 0.03450 0.03436 1.94499 A4 1.91063 -0.00024 0.00000 -0.01972 -0.01978 1.89085 A5 1.91063 -0.00295 0.00000 -0.01095 -0.01121 1.89942 A6 1.91063 -0.00004 0.00000 0.00914 0.00926 1.91989 A7 1.91063 -0.00049 0.00000 0.00531 0.00523 1.91586 A8 1.91063 -0.00369 0.00000 -0.01828 -0.01848 1.89215 A9 1.91063 0.00868 0.00000 0.04273 0.04257 1.95321 A10 1.91063 0.00018 0.00000 -0.01807 -0.01818 1.89245 A11 1.91063 -0.00367 0.00000 -0.01515 -0.01548 1.89515 A12 1.91063 -0.00101 0.00000 0.00347 0.00352 1.91416 A13 2.09440 0.01329 0.00000 0.05664 0.05648 2.15087 A14 2.09440 -0.01016 0.00000 -0.04842 -0.04858 2.04582 A15 2.09440 -0.00313 0.00000 -0.00821 -0.00838 2.08601 A16 2.09440 0.00421 0.00000 0.02411 0.02411 2.11850 A17 2.09440 0.00264 0.00000 0.01510 0.01510 2.10950 A18 2.09440 -0.00685 0.00000 -0.03921 -0.03921 2.05519 A19 2.09557 0.01535 0.00000 0.06666 0.06545 2.16101 A20 2.09591 -0.01236 0.00000 -0.05805 -0.05925 2.03666 A21 2.08915 -0.00280 0.00000 -0.00250 -0.00372 2.08543 A22 2.09440 0.00406 0.00000 0.02324 0.02321 2.11761 A23 2.09440 0.00284 0.00000 0.01625 0.01623 2.11062 A24 2.09440 -0.00690 0.00000 -0.03949 -0.03952 2.05488 D1 3.14159 -0.00001 0.00000 0.00117 0.00120 -3.14039 D2 -1.04720 -0.00234 0.00000 -0.02890 -0.02889 -1.07608 D3 1.04720 -0.00053 0.00000 -0.00969 -0.00992 1.03728 D4 1.04720 0.00244 0.00000 0.03327 0.03326 1.08046 D5 3.14159 0.00011 0.00000 0.00319 0.00318 -3.13842 D6 -1.04720 0.00192 0.00000 0.02241 0.02214 -1.02506 D7 -1.04720 0.00053 0.00000 0.01302 0.01327 -1.03393 D8 1.04720 -0.00181 0.00000 -0.01706 -0.01682 1.03038 D9 3.14159 0.00001 0.00000 0.00216 0.00215 -3.13945 D10 -1.57080 -0.00098 0.00000 -0.02378 -0.02376 -1.59456 D11 1.57080 -0.00189 0.00000 -0.05772 -0.05741 1.51339 D12 0.52360 0.00137 0.00000 -0.00109 -0.00127 0.52233 D13 -2.61799 0.00046 0.00000 -0.03503 -0.03491 -2.65290 D14 2.61799 -0.00076 0.00000 -0.02635 -0.02664 2.59135 D15 -0.52360 -0.00167 0.00000 -0.06030 -0.06029 -0.58388 D16 2.13288 -0.00075 0.00000 -0.05106 -0.05066 2.08222 D17 -1.08568 0.00190 0.00000 0.04078 0.04001 -1.04567 D18 0.03848 -0.00321 0.00000 -0.07445 -0.07378 -0.03529 D19 3.10311 -0.00056 0.00000 0.01739 0.01689 3.12000 D20 -2.05591 -0.00057 0.00000 -0.04517 -0.04448 -2.10039 D21 1.00871 0.00208 0.00000 0.04668 0.04619 1.05490 D22 -3.14159 -0.00148 0.00000 -0.04171 -0.04193 3.09966 D23 0.00000 -0.00151 0.00000 -0.04241 -0.04263 -0.04263 D24 0.00000 -0.00057 0.00000 -0.00777 -0.00755 -0.00755 D25 3.14159 -0.00060 0.00000 -0.00847 -0.00825 3.13334 D26 3.10326 0.00172 0.00000 0.05926 0.06012 -3.11981 D27 -0.03833 0.00114 0.00000 0.04526 0.04612 0.00778 D28 0.03833 -0.00049 0.00000 -0.02975 -0.03061 0.00772 D29 -3.10326 -0.00107 0.00000 -0.04375 -0.04461 3.13532 Item Value Threshold Converged? Maximum Force 0.043042 0.000450 NO RMS Force 0.008937 0.000300 NO Maximum Displacement 0.157748 0.001800 NO RMS Displacement 0.047666 0.001200 NO Predicted change in Energy=-7.910115D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147243 -1.039611 0.985109 2 6 0 0.550279 -0.942908 -0.401464 3 1 0 0.108271 -0.176124 1.586228 4 1 0 0.218226 -1.926022 1.489214 5 1 0 0.293056 -1.805952 -1.001627 6 1 0 0.187930 -0.054568 -0.905745 7 6 0 -1.661217 -1.108503 0.842738 8 6 0 -2.434436 -0.046013 0.850397 9 1 0 -2.097347 -2.079183 0.699771 10 1 0 -3.494985 -0.125871 0.709700 11 1 0 -2.022362 0.933796 0.999045 12 6 0 2.062265 -0.876571 -0.271950 13 6 0 2.880372 -1.768566 -0.785046 14 1 0 2.463031 -0.050625 0.285977 15 1 0 3.942471 -1.693082 -0.652306 16 1 0 2.505067 -2.605322 -1.341209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555144 0.000000 3 H 1.082701 2.175833 0.000000 4 H 1.083242 2.156719 1.756031 0.000000 5 H 2.174456 1.082221 3.063899 2.494856 0.000000 6 H 2.158236 1.083857 2.496208 3.039587 1.757154 7 C 1.522213 2.542868 2.133822 2.149087 2.776203 8 C 2.497326 3.358586 2.650233 3.313478 3.737190 9 H 2.228236 3.084439 3.045027 2.451236 2.946768 10 H 3.481113 4.273920 3.708676 4.199538 4.483365 11 H 2.722242 3.478782 2.473116 3.665932 4.107319 12 C 2.547293 1.518972 2.785955 2.757449 2.127505 13 C 3.582077 2.501636 3.980372 3.504865 2.596635 14 H 2.877570 2.219767 2.692824 3.162916 3.073741 15 H 4.453528 3.483196 4.691833 4.302368 3.667833 16 H 3.859787 2.732753 4.496168 3.701674 2.376405 6 7 8 9 10 6 H 0.000000 7 C 2.754509 0.000000 8 C 3.156091 1.314082 0.000000 9 H 3.449528 1.073717 2.066421 0.000000 10 H 4.022264 2.084699 1.072817 2.401857 0.000000 11 H 3.080662 2.079866 1.073278 3.028734 1.837180 12 C 2.142549 3.893667 4.708483 4.437667 5.692997 13 C 3.193995 4.869436 5.821431 5.203735 6.751140 14 H 2.568327 4.294009 4.929886 5.008325 5.973538 15 H 4.104332 5.829084 6.755435 6.201338 7.721850 16 H 3.473486 4.936397 5.979289 5.062079 6.808416 11 12 13 14 15 11 H 0.000000 12 C 4.645109 0.000000 13 C 5.875589 1.314619 0.000000 14 H 4.647182 1.074283 2.067023 0.000000 15 H 6.723592 2.084835 1.073020 2.401412 0.000000 16 H 6.204818 2.080377 1.072535 3.029188 1.836546 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 0.553426 0.075909 0.661408 2 6 0 -0.495773 -0.036522 -0.480964 3 1 0 0.666416 -0.882394 1.152458 4 1 0 0.189369 0.790940 1.389149 5 1 0 -0.606793 0.921659 -0.971644 6 1 0 -0.134299 -0.754141 -1.208360 7 6 0 1.909430 0.518487 0.129890 8 6 0 2.842740 -0.323644 -0.252941 9 1 0 2.081755 1.574685 0.042607 10 1 0 3.774060 0.021238 -0.658696 11 1 0 2.696370 -1.383522 -0.168323 12 6 0 -1.854297 -0.474794 0.038270 13 6 0 -2.948045 0.245714 -0.074901 14 1 0 -1.897233 -1.426902 0.533982 15 1 0 -3.884070 -0.094471 0.324478 16 1 0 -2.930464 1.202000 -0.560226 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5497223 1.3925038 1.3790641 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 213.4077138641 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= 9.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\hexadiene_anit_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009732 -0.000799 -0.001297 Ang= -1.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722544. 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) = -231.691042135 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 -0.005601473 -0.003131700 -0.001901754 2 6 0.006411444 0.001708611 0.002822306 3 1 0.002541109 0.000736500 -0.000052115 4 1 0.000612769 0.000444841 0.001468146 5 1 -0.002878286 -0.000166113 -0.000896420 6 1 -0.001218326 0.000110031 -0.000749229 7 6 0.006657622 0.000295288 -0.000984766 8 6 -0.000842355 -0.001019788 0.000465075 9 1 0.001271443 -0.002091509 -0.001168380 10 1 -0.000451501 0.002321249 0.000576501 11 1 -0.002212947 0.002259465 -0.000077581 12 6 -0.006100135 -0.000879625 0.000312539 13 6 0.000236222 0.000650436 0.002307476 14 1 -0.001034122 0.002098436 0.001083693 15 1 0.000430785 -0.001473791 -0.001881333 16 1 0.002177752 -0.001862335 -0.001324158 ------------------------------------------------------------------- Cartesian Forces: Max 0.006657622 RMS 0.002303653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004948214 RMS 0.001776275 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= -7.82D-03 DEPred=-7.91D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 5.0454D-01 8.4871D-01 Trust test= 9.88D-01 RLast= 2.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.01242 0.01312 Eigenvalues --- 0.02679 0.02681 0.02682 0.02716 0.04062 Eigenvalues --- 0.04106 0.05306 0.05355 0.08975 0.09069 Eigenvalues --- 0.12641 0.12792 0.14477 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16025 0.20787 0.21986 Eigenvalues --- 0.22001 0.22817 0.27646 0.28519 0.28838 Eigenvalues --- 0.36699 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37371 Eigenvalues --- 0.53919 0.60913 RFO step: Lambda=-1.71926428D-03 EMin= 2.35701574D-03 Quartic linear search produced a step of 0.04631. Iteration 1 RMS(Cart)= 0.08850004 RMS(Int)= 0.00376475 Iteration 2 RMS(Cart)= 0.00538250 RMS(Int)= 0.00004865 Iteration 3 RMS(Cart)= 0.00001262 RMS(Int)= 0.00004717 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93880 -0.00237 0.00133 -0.00752 -0.00619 2.93260 R2 2.04601 0.00116 0.00111 0.00416 0.00527 2.05128 R3 2.04703 0.00053 0.00116 0.00243 0.00359 2.05062 R4 2.87657 -0.00437 -0.00156 -0.01713 -0.01868 2.85788 R5 2.04510 0.00131 0.00107 0.00455 0.00562 2.05072 R6 2.04819 0.00085 0.00121 0.00337 0.00458 2.05278 R7 2.87044 -0.00429 -0.00184 -0.01708 -0.01892 2.85152 R8 2.48326 0.00495 -0.00360 0.00644 0.00284 2.48610 R9 2.02903 0.00153 0.00033 0.00453 0.00486 2.03389 R10 2.02733 0.00020 0.00025 0.00076 0.00100 2.02833 R11 2.02820 0.00120 0.00029 0.00359 0.00388 2.03208 R12 2.48427 0.00394 -0.00355 0.00455 0.00100 2.48527 R13 2.03010 0.00179 0.00037 0.00530 0.00568 2.03578 R14 2.02771 0.00009 0.00026 0.00047 0.00074 2.02845 R15 2.02680 0.00138 0.00022 0.00402 0.00424 2.03104 A1 1.91727 -0.00073 0.00031 -0.00859 -0.00829 1.90898 A2 1.89071 0.00087 -0.00092 0.00090 -0.00004 1.89066 A3 1.94499 -0.00209 0.00159 -0.00698 -0.00538 1.93961 A4 1.89085 -0.00083 -0.00092 -0.00980 -0.01080 1.88005 A5 1.89942 0.00226 -0.00052 0.02011 0.01958 1.91900 A6 1.91989 0.00054 0.00043 0.00401 0.00443 1.92433 A7 1.91586 -0.00057 0.00024 -0.00763 -0.00739 1.90847 A8 1.89215 0.00066 -0.00086 -0.00251 -0.00339 1.88876 A9 1.95321 -0.00261 0.00197 -0.00868 -0.00669 1.94652 A10 1.89245 -0.00102 -0.00084 -0.01201 -0.01300 1.87945 A11 1.89515 0.00256 -0.00072 0.02344 0.02269 1.91785 A12 1.91416 0.00099 0.00016 0.00705 0.00718 1.92134 A13 2.15087 0.00311 0.00262 0.01677 0.01935 2.17023 A14 2.04582 -0.00356 -0.00225 -0.02182 -0.02410 2.02172 A15 2.08601 0.00045 -0.00039 0.00544 0.00503 2.09104 A16 2.11850 0.00126 0.00112 0.00892 0.01001 2.12852 A17 2.10950 0.00234 0.00070 0.01559 0.01627 2.12577 A18 2.05519 -0.00360 -0.00182 -0.02451 -0.02635 2.02884 A19 2.16101 0.00288 0.00303 0.01590 0.01887 2.17988 A20 2.03666 -0.00331 -0.00274 -0.02092 -0.02373 2.01294 A21 2.08543 0.00043 -0.00017 0.00517 0.00493 2.09036 A22 2.11761 0.00119 0.00107 0.00855 0.00947 2.12708 A23 2.11062 0.00228 0.00075 0.01536 0.01595 2.12657 A24 2.05488 -0.00346 -0.00183 -0.02351 -0.02550 2.02937 D1 -3.14039 0.00015 0.00006 0.00646 0.00651 -3.13389 D2 -1.07608 -0.00101 -0.00134 -0.01387 -0.01518 -1.09126 D3 1.03728 -0.00098 -0.00046 -0.01223 -0.01268 1.02459 D4 1.08046 0.00106 0.00154 0.02264 0.02415 1.10461 D5 -3.13842 -0.00010 0.00015 0.00231 0.00246 -3.13595 D6 -1.02506 -0.00007 0.00103 0.00395 0.00496 -1.02010 D7 -1.03393 0.00113 0.00061 0.02142 0.02203 -1.01190 D8 1.03038 -0.00003 -0.00078 0.00109 0.00034 1.03072 D9 -3.13945 0.00000 0.00010 0.00273 0.00284 -3.13661 D10 -1.59456 -0.00047 -0.00110 -0.16274 -0.16380 -1.75835 D11 1.51339 -0.00028 -0.00266 -0.14909 -0.15177 1.36162 D12 0.52233 -0.00121 -0.00006 -0.16451 -0.16457 0.35777 D13 -2.65290 -0.00102 -0.00162 -0.15087 -0.15254 -2.80545 D14 2.59135 -0.00055 -0.00123 -0.16200 -0.16319 2.42817 D15 -0.58388 -0.00036 -0.00279 -0.14836 -0.15116 -0.73505 D16 2.08222 -0.00025 -0.00235 -0.03143 -0.03378 2.04844 D17 -1.04567 -0.00039 0.00185 -0.04502 -0.04317 -1.08885 D18 -0.03529 0.00040 -0.00342 -0.03216 -0.03554 -0.07083 D19 3.12000 0.00026 0.00078 -0.04575 -0.04493 3.07507 D20 -2.10039 -0.00045 -0.00206 -0.03547 -0.03757 -2.13796 D21 1.05490 -0.00058 0.00214 -0.04907 -0.04696 1.00794 D22 3.09966 0.00041 -0.00194 0.01936 0.01747 3.11713 D23 -0.04263 0.00008 -0.00197 0.00751 0.00558 -0.03705 D24 -0.00755 0.00028 -0.00035 0.00591 0.00551 -0.00204 D25 3.13334 -0.00004 -0.00038 -0.00595 -0.00637 3.12697 D26 -3.11981 -0.00077 0.00278 -0.03308 -0.03030 3.13307 D27 0.00778 0.00017 0.00214 0.00143 0.00356 0.01134 D28 0.00772 -0.00066 -0.00142 -0.01932 -0.02073 -0.01301 D29 3.13532 0.00028 -0.00207 0.01520 0.01314 -3.13473 Item Value Threshold Converged? Maximum Force 0.004948 0.000450 NO RMS Force 0.001776 0.000300 NO Maximum Displacement 0.392407 0.001800 NO RMS Displacement 0.088539 0.001200 NO Predicted change in Energy=-1.040070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146897 -1.009119 0.943832 2 6 0 0.556981 -0.952184 -0.438051 3 1 0 0.125075 -0.132214 1.522930 4 1 0 0.216450 -1.882149 1.476123 5 1 0 0.278598 -1.825117 -1.019553 6 1 0 0.196327 -0.074592 -0.966983 7 6 0 -1.649543 -1.078817 0.787845 8 6 0 -2.458998 -0.051588 0.930510 9 1 0 -2.049478 -2.042471 0.523611 10 1 0 -3.519330 -0.139967 0.789220 11 1 0 -2.095614 0.922067 1.206698 12 6 0 2.057630 -0.889405 -0.292901 13 6 0 2.894940 -1.803525 -0.732112 14 1 0 2.435395 -0.018815 0.216914 15 1 0 3.956750 -1.705564 -0.608940 16 1 0 2.555093 -2.681666 -1.250309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551866 0.000000 3 H 1.085488 2.168949 0.000000 4 H 1.085143 2.155193 1.752944 0.000000 5 H 2.168359 1.085197 3.058383 2.497101 0.000000 6 H 2.154613 1.086282 2.491598 3.039150 1.753245 7 C 1.512327 2.527371 2.141419 2.144993 2.746156 8 C 2.502569 3.432225 2.652338 3.287350 3.800339 9 H 2.205497 2.984485 3.062091 2.463212 2.801523 10 H 3.486062 4.333844 3.717537 4.178885 4.531627 11 H 2.756097 3.640643 2.478502 3.644428 4.259119 12 C 2.530570 1.508959 2.757780 2.739513 2.137413 13 C 3.562674 2.505455 3.943431 3.472289 2.632173 14 H 2.859605 2.197406 2.656334 3.159325 3.073003 15 H 4.442528 3.486432 4.658544 4.285851 3.702931 16 H 3.861661 2.764655 4.482805 3.679934 2.443227 6 7 8 9 10 6 H 0.000000 7 C 2.737722 0.000000 8 C 3.263703 1.315588 0.000000 9 H 3.337372 1.076288 2.072893 0.000000 10 H 4.110307 2.092258 1.073348 2.418787 0.000000 11 H 3.312282 2.092357 1.075329 3.042568 1.824602 12 C 2.140738 3.866138 4.753799 4.343339 5.730194 13 C 3.213548 4.846421 5.873521 5.106977 6.798877 14 H 2.533406 4.258671 4.946248 4.929841 5.983390 15 H 4.114492 5.811569 6.802012 6.121352 7.765160 16 H 3.527164 4.939854 6.067486 4.975685 6.893368 11 12 13 14 15 11 H 0.000000 12 C 4.772805 0.000000 13 C 6.007784 1.315146 0.000000 14 H 4.732332 1.077286 2.072926 0.000000 15 H 6.843398 2.091088 1.073409 2.416956 0.000000 16 H 6.375959 2.091960 1.074781 3.042671 1.824492 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 0.546407 -0.050614 0.620380 2 6 0 -0.512687 0.056825 -0.508809 3 1 0 0.647727 -1.088556 0.921535 4 1 0 0.188240 0.508786 1.478473 5 1 0 -0.607941 1.093589 -0.814912 6 1 0 -0.155079 -0.508435 -1.364734 7 6 0 1.884556 0.487775 0.165816 8 6 0 2.892774 -0.262201 -0.223803 9 1 0 1.979171 1.559826 0.153598 10 1 0 3.819576 0.161999 -0.560208 11 1 0 2.837850 -1.336063 -0.212075 12 6 0 -1.853658 -0.471771 -0.062335 13 6 0 -2.953650 0.243877 0.024120 14 1 0 -1.872982 -1.516212 0.200943 15 1 0 -3.885301 -0.184816 0.341067 16 1 0 -2.973712 1.286538 -0.235900 --------------------------------------------------------------------- Rotational constants (GHZ): 15.1998020 1.3816752 1.3678572 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 213.4037166222 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= 9.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\hexadiene_anit_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996390 -0.084845 0.000484 -0.002693 Ang= -9.74 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=4722490. 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) = -231.692140165 A.U. after 12 cycles NFock= 12 Conv=0.75D-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 -0.000774624 0.000120260 0.000746318 2 6 -0.000078954 -0.001125538 -0.000708276 3 1 -0.000037700 -0.000176838 -0.000636219 4 1 -0.000482902 0.000393037 0.000335024 5 1 -0.000091799 0.000423430 -0.000029388 6 1 0.000475691 -0.000419365 0.000269284 7 6 0.001724974 -0.000552752 0.000929058 8 6 -0.000763810 0.000623798 0.001169862 9 1 0.000075105 0.000184269 -0.001127959 10 1 -0.000001803 -0.000009294 -0.000236437 11 1 -0.000046564 -0.000241351 -0.000332984 12 6 -0.001095150 0.001914646 0.000011460 13 6 0.000916630 -0.000433151 -0.001355264 14 1 0.000259199 -0.000267333 -0.000044224 15 1 -0.000048884 -0.000396296 0.000735501 16 1 -0.000029410 -0.000037522 0.000274242 ------------------------------------------------------------------- Cartesian Forces: Max 0.001914646 RMS 0.000664890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001251737 RMS 0.000372322 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.10D-03 DEPred=-1.04D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.12D-01 DXNew= 8.4853D-01 1.2350D+00 Trust test= 1.06D+00 RLast= 4.12D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.00237 0.00238 0.01262 0.01342 Eigenvalues --- 0.02681 0.02682 0.02696 0.02882 0.04043 Eigenvalues --- 0.04107 0.05364 0.05398 0.08943 0.09159 Eigenvalues --- 0.12615 0.12670 0.15320 0.15998 0.16000 Eigenvalues --- 0.16000 0.16020 0.16101 0.20649 0.21956 Eigenvalues --- 0.22098 0.22801 0.27337 0.28565 0.29319 Eigenvalues --- 0.37115 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37336 0.37475 Eigenvalues --- 0.53960 0.60610 RFO step: Lambda=-5.86432900D-04 EMin= 1.85801361D-03 Quartic linear search produced a step of 0.28679. Iteration 1 RMS(Cart)= 0.10200990 RMS(Int)= 0.00566912 Iteration 2 RMS(Cart)= 0.00748994 RMS(Int)= 0.00006619 Iteration 3 RMS(Cart)= 0.00004005 RMS(Int)= 0.00005474 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93260 0.00088 -0.00178 0.00467 0.00289 2.93550 R2 2.05128 -0.00049 0.00151 -0.00168 -0.00017 2.05110 R3 2.05062 -0.00031 0.00103 -0.00095 0.00008 2.05070 R4 2.85788 -0.00102 -0.00536 -0.00331 -0.00866 2.84922 R5 2.05072 -0.00030 0.00161 -0.00110 0.00051 2.05123 R6 2.05278 -0.00063 0.00131 -0.00204 -0.00072 2.05205 R7 2.85152 0.00000 -0.00543 0.00097 -0.00446 2.84706 R8 2.48610 0.00086 0.00082 0.00055 0.00137 2.48747 R9 2.03389 0.00008 0.00139 -0.00002 0.00137 2.03526 R10 2.02833 0.00003 0.00029 0.00011 0.00039 2.02873 R11 2.03208 -0.00032 0.00111 -0.00127 -0.00016 2.03192 R12 2.48527 0.00125 0.00029 0.00161 0.00189 2.48716 R13 2.03578 -0.00015 0.00163 -0.00082 0.00081 2.03658 R14 2.02845 0.00000 0.00021 0.00002 0.00023 2.02868 R15 2.03104 -0.00009 0.00122 -0.00058 0.00064 2.03168 A1 1.90898 -0.00004 -0.00238 0.00191 -0.00047 1.90851 A2 1.89066 0.00018 -0.00001 0.00083 0.00081 1.89147 A3 1.93961 0.00008 -0.00154 0.00133 -0.00021 1.93940 A4 1.88005 0.00001 -0.00310 0.00092 -0.00219 1.87786 A5 1.91900 0.00009 0.00561 -0.00012 0.00549 1.92449 A6 1.92433 -0.00032 0.00127 -0.00483 -0.00356 1.92077 A7 1.90847 0.00004 -0.00212 0.00272 0.00059 1.90906 A8 1.88876 0.00020 -0.00097 0.00061 -0.00036 1.88840 A9 1.94652 -0.00013 -0.00192 0.00065 -0.00126 1.94525 A10 1.87945 -0.00008 -0.00373 -0.00017 -0.00393 1.87552 A11 1.91785 0.00021 0.00651 0.00118 0.00769 1.92553 A12 1.92134 -0.00024 0.00206 -0.00501 -0.00296 1.91838 A13 2.17023 0.00052 0.00555 0.00197 0.00745 2.17768 A14 2.02172 -0.00026 -0.00691 -0.00027 -0.00725 2.01447 A15 2.09104 -0.00026 0.00144 -0.00216 -0.00079 2.09025 A16 2.12852 -0.00006 0.00287 -0.00086 0.00197 2.13049 A17 2.12577 0.00000 0.00467 -0.00111 0.00352 2.12928 A18 2.02884 0.00006 -0.00756 0.00217 -0.00543 2.02341 A19 2.17988 -0.00018 0.00541 -0.00166 0.00363 2.18351 A20 2.01294 0.00043 -0.00680 0.00417 -0.00275 2.01018 A21 2.09036 -0.00025 0.00141 -0.00263 -0.00133 2.08902 A22 2.12708 0.00003 0.00272 -0.00002 0.00248 2.12956 A23 2.12657 -0.00005 0.00458 -0.00128 0.00308 2.12966 A24 2.02937 0.00003 -0.00731 0.00202 -0.00550 2.02387 D1 -3.13389 0.00005 0.00187 0.00184 0.00370 -3.13018 D2 -1.09126 0.00009 -0.00435 0.00348 -0.00087 -1.09213 D3 1.02459 -0.00016 -0.00364 -0.00193 -0.00556 1.01903 D4 1.10461 -0.00005 0.00692 -0.00079 0.00613 1.11073 D5 -3.13595 -0.00001 0.00071 0.00085 0.00156 -3.13440 D6 -1.02010 -0.00026 0.00142 -0.00456 -0.00314 -1.02324 D7 -1.01190 0.00018 0.00632 0.00383 0.01014 -1.00177 D8 1.03072 0.00022 0.00010 0.00547 0.00557 1.03629 D9 -3.13661 -0.00003 0.00081 0.00006 0.00087 -3.13574 D10 -1.75835 -0.00034 -0.04697 -0.14555 -0.19253 -1.95089 D11 1.36162 -0.00060 -0.04353 -0.17024 -0.21377 1.14785 D12 0.35777 -0.00028 -0.04720 -0.14236 -0.18956 0.16821 D13 -2.80545 -0.00053 -0.04375 -0.16705 -0.21079 -3.01624 D14 2.42817 -0.00041 -0.04680 -0.14426 -0.19106 2.23710 D15 -0.73505 -0.00066 -0.04335 -0.16895 -0.21230 -0.94734 D16 2.04844 -0.00019 -0.00969 -0.02992 -0.03961 2.00883 D17 -1.08885 0.00013 -0.01238 0.00161 -0.01077 -1.09962 D18 -0.07083 -0.00030 -0.01019 -0.03460 -0.04479 -0.11562 D19 3.07507 0.00002 -0.01288 -0.00308 -0.01595 3.05912 D20 -2.13796 -0.00018 -0.01077 -0.03207 -0.04285 -2.18082 D21 1.00794 0.00014 -0.01347 -0.00054 -0.01401 0.99393 D22 3.11713 -0.00032 0.00501 -0.02281 -0.01780 3.09933 D23 -0.03705 0.00010 0.00160 -0.00305 -0.00145 -0.03851 D24 -0.00204 -0.00007 0.00158 0.00278 0.00436 0.00232 D25 3.12697 0.00035 -0.00183 0.02253 0.02071 -3.13551 D26 3.13307 0.00089 -0.00869 0.05098 0.04228 -3.10783 D27 0.01134 -0.00005 0.00102 0.00571 0.00672 0.01807 D28 -0.01301 0.00055 -0.00595 0.01817 0.01223 -0.00078 D29 -3.13473 -0.00039 0.00377 -0.02710 -0.02333 3.12512 Item Value Threshold Converged? Maximum Force 0.001252 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.462260 0.001800 NO RMS Displacement 0.104236 0.001200 NO Predicted change in Energy=-4.173366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146318 -0.963901 0.898170 2 6 0 0.564455 -0.961704 -0.483076 3 1 0 0.124861 -0.065533 1.443591 4 1 0 0.214509 -1.814578 1.467188 5 1 0 0.284509 -1.854299 -1.033658 6 1 0 0.206872 -0.105441 -1.047102 7 6 0 -1.643342 -1.046114 0.738654 8 6 0 -2.483979 -0.076801 1.032659 9 1 0 -2.013411 -1.964661 0.315240 10 1 0 -3.540557 -0.168581 0.866101 11 1 0 -2.153290 0.856755 1.451315 12 6 0 2.061671 -0.887925 -0.332255 13 6 0 2.905787 -1.832704 -0.688771 14 1 0 2.431715 0.010258 0.134435 15 1 0 3.963542 -1.740236 -0.530410 16 1 0 2.576355 -2.749659 -1.143250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553398 0.000000 3 H 1.085398 2.169887 0.000000 4 H 1.085186 2.157171 1.751500 0.000000 5 H 2.170341 1.085466 3.059728 2.502141 0.000000 6 H 2.155407 1.085899 2.492362 3.040207 1.750632 7 C 1.507742 2.524702 2.141265 2.138437 2.740596 8 C 2.503935 3.517592 2.641029 3.238908 3.885060 9 H 2.197126 2.878997 3.074422 2.512596 2.666860 10 H 3.486320 4.393228 3.712062 4.143807 4.591499 11 H 2.765627 3.799316 2.457772 3.569698 4.412230 12 C 2.528820 1.506600 2.753396 2.740198 2.141063 13 C 3.548035 2.506549 3.924719 3.448401 2.643958 14 H 2.859813 2.193784 2.653527 3.165795 3.074330 15 H 4.419783 3.487426 4.629987 4.248667 3.715044 16 H 3.843082 2.771345 4.461626 3.642400 2.462973 6 7 8 9 10 6 H 0.000000 7 C 2.738080 0.000000 8 C 3.401015 1.316311 0.000000 9 H 3.200364 1.077015 2.073678 0.000000 10 H 4.208035 2.094214 1.073557 2.421060 0.000000 11 H 3.569072 2.094956 1.075246 3.044770 1.821620 12 C 2.136250 3.859921 4.814960 4.264376 5.773948 13 C 3.224280 4.832271 5.924196 5.022346 6.836834 14 H 2.521773 4.252892 4.997842 4.867457 6.019581 15 H 4.129417 5.790464 6.839643 6.040650 7.793064 16 H 3.551842 4.924376 6.122559 4.879484 6.936575 11 12 13 14 15 11 H 0.000000 12 C 4.898053 0.000000 13 C 6.116161 1.316148 0.000000 14 H 4.844894 1.077712 2.073385 0.000000 15 H 6.934495 2.093517 1.073533 2.419244 0.000000 16 H 6.489032 2.094915 1.075120 3.044756 1.821757 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 0.544503 -0.161824 0.547880 2 6 0 -0.535747 0.154225 -0.522736 3 1 0 0.647436 -1.237661 0.648222 4 1 0 0.203572 0.225518 1.502533 5 1 0 -0.630892 1.229998 -0.631806 6 1 0 -0.195136 -0.240948 -1.475101 7 6 0 1.869515 0.457697 0.182064 8 6 0 2.943809 -0.218568 -0.166123 9 1 0 1.891344 1.534486 0.179217 10 1 0 3.855461 0.269094 -0.455258 11 1 0 2.960275 -1.293579 -0.181414 12 6 0 -1.865356 -0.454665 -0.160470 13 6 0 -2.956749 0.224232 0.122736 14 1 0 -1.878274 -1.531147 -0.110633 15 1 0 -3.871843 -0.261149 0.404661 16 1 0 -2.981793 1.298808 0.099471 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7687530 1.3681605 1.3520354 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 213.2005114802 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= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\hexadiene_anit_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996994 -0.077460 -0.000188 -0.001826 Ang= -8.89 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=4722318. 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) = -231.692456381 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 0.001188816 -0.000227483 0.001034536 2 6 -0.001765627 -0.000025571 -0.001554623 3 1 -0.000570432 -0.000167795 -0.000329918 4 1 0.000144080 -0.000258219 0.000034824 5 1 0.000693395 0.000085546 0.000387742 6 1 -0.000013154 0.000009743 0.000181418 7 6 -0.000460614 0.001240342 -0.001496744 8 6 -0.000445162 0.000682044 0.000164019 9 1 -0.000214669 0.000032947 0.000406549 10 1 0.000081729 -0.000820229 0.000386716 11 1 0.000505688 -0.000520239 -0.000190970 12 6 0.001007947 0.000069921 0.001748054 13 6 0.000072292 -0.001342847 0.000805045 14 1 0.000327015 -0.000254066 -0.000803846 15 1 -0.000084391 0.000818137 -0.000416559 16 1 -0.000466912 0.000677768 -0.000356243 ------------------------------------------------------------------- Cartesian Forces: Max 0.001765627 RMS 0.000715649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000946845 RMS 0.000399197 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -3.16D-04 DEPred=-4.17D-04 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 1.4270D+00 1.5140D+00 Trust test= 7.58D-01 RLast= 5.05D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00172 0.00237 0.00239 0.01272 0.01545 Eigenvalues --- 0.02672 0.02682 0.02691 0.03529 0.04094 Eigenvalues --- 0.04234 0.05380 0.05411 0.08940 0.09138 Eigenvalues --- 0.12620 0.12812 0.15583 0.16000 0.16000 Eigenvalues --- 0.16011 0.16015 0.16065 0.20662 0.21959 Eigenvalues --- 0.22082 0.22797 0.27548 0.28539 0.29238 Eigenvalues --- 0.37096 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37248 0.37293 0.37419 Eigenvalues --- 0.53951 0.60859 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.71435130D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88056 0.11944 Iteration 1 RMS(Cart)= 0.03486369 RMS(Int)= 0.00056187 Iteration 2 RMS(Cart)= 0.00097908 RMS(Int)= 0.00003930 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00003930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93550 -0.00010 -0.00035 0.00123 0.00089 2.93638 R2 2.05110 -0.00045 0.00002 -0.00129 -0.00127 2.04983 R3 2.05070 0.00027 -0.00001 0.00060 0.00059 2.05129 R4 2.84922 0.00057 0.00103 0.00015 0.00118 2.85040 R5 2.05123 -0.00045 -0.00006 -0.00111 -0.00117 2.05006 R6 2.05205 -0.00008 0.00009 -0.00054 -0.00045 2.05160 R7 2.84706 0.00095 0.00053 0.00256 0.00309 2.85015 R8 2.48747 -0.00050 -0.00016 -0.00114 -0.00131 2.48616 R9 2.03526 -0.00011 -0.00016 -0.00013 -0.00030 2.03497 R10 2.02873 -0.00007 -0.00005 -0.00008 -0.00012 2.02861 R11 2.03192 -0.00037 0.00002 -0.00115 -0.00113 2.03079 R12 2.48716 -0.00043 -0.00023 -0.00073 -0.00096 2.48620 R13 2.03658 -0.00045 -0.00010 -0.00114 -0.00124 2.03534 R14 2.02868 -0.00007 -0.00003 -0.00011 -0.00014 2.02854 R15 2.03168 -0.00028 -0.00008 -0.00073 -0.00081 2.03087 A1 1.90851 0.00014 0.00006 0.00096 0.00102 1.90953 A2 1.89147 -0.00021 -0.00010 -0.00009 -0.00018 1.89129 A3 1.93940 0.00027 0.00003 0.00133 0.00136 1.94076 A4 1.87786 0.00017 0.00026 0.00170 0.00196 1.87982 A5 1.92449 -0.00047 -0.00066 -0.00416 -0.00482 1.91967 A6 1.92077 0.00010 0.00042 0.00034 0.00077 1.92153 A7 1.90906 0.00025 -0.00007 0.00082 0.00074 1.90980 A8 1.88840 0.00004 0.00004 0.00149 0.00153 1.88993 A9 1.94525 -0.00034 0.00015 -0.00170 -0.00155 1.94370 A10 1.87552 0.00014 0.00047 0.00269 0.00316 1.87868 A11 1.92553 -0.00032 -0.00092 -0.00417 -0.00509 1.92045 A12 1.91838 0.00026 0.00035 0.00114 0.00150 1.91988 A13 2.17768 0.00011 -0.00089 0.00215 0.00110 2.17878 A14 2.01447 0.00020 0.00087 0.00060 0.00132 2.01579 A15 2.09025 -0.00029 0.00009 -0.00161 -0.00167 2.08858 A16 2.13049 -0.00041 -0.00024 -0.00212 -0.00238 2.12811 A17 2.12928 -0.00046 -0.00042 -0.00242 -0.00286 2.12642 A18 2.02341 0.00087 0.00065 0.00458 0.00521 2.02862 A19 2.18351 -0.00082 -0.00043 -0.00276 -0.00326 2.18025 A20 2.01018 0.00088 0.00033 0.00473 0.00500 2.01519 A21 2.08902 -0.00005 0.00016 -0.00142 -0.00132 2.08771 A22 2.12956 -0.00035 -0.00030 -0.00153 -0.00190 2.12766 A23 2.12966 -0.00047 -0.00037 -0.00252 -0.00296 2.12670 A24 2.02387 0.00083 0.00066 0.00433 0.00491 2.02878 D1 -3.13018 -0.00012 -0.00044 -0.00711 -0.00755 -3.13774 D2 -1.09213 0.00020 0.00010 -0.00262 -0.00252 -1.09465 D3 1.01903 0.00034 0.00066 -0.00128 -0.00062 1.01841 D4 1.11073 -0.00028 -0.00073 -0.00962 -0.01035 1.10038 D5 -3.13440 0.00005 -0.00019 -0.00513 -0.00532 -3.13972 D6 -1.02324 0.00018 0.00038 -0.00379 -0.00342 -1.02666 D7 -1.00177 -0.00043 -0.00121 -0.01082 -0.01203 -1.01379 D8 1.03629 -0.00011 -0.00067 -0.00633 -0.00699 1.02930 D9 -3.13574 0.00002 -0.00010 -0.00499 -0.00509 -3.14083 D10 -1.95089 -0.00036 0.02300 -0.09577 -0.07278 -2.02367 D11 1.14785 0.00021 0.02553 -0.06461 -0.03907 1.10878 D12 0.16821 -0.00032 0.02264 -0.09649 -0.07386 0.09435 D13 -3.01624 0.00025 0.02518 -0.06533 -0.04014 -3.05638 D14 2.23710 -0.00033 0.02282 -0.09675 -0.07394 2.16317 D15 -0.94734 0.00023 0.02536 -0.06559 -0.04022 -0.98757 D16 2.00883 0.00015 0.00473 -0.01264 -0.00789 2.00094 D17 -1.09962 -0.00031 0.00129 -0.03213 -0.03085 -1.13047 D18 -0.11562 0.00028 0.00535 -0.00965 -0.00429 -0.11991 D19 3.05912 -0.00017 0.00191 -0.02914 -0.02725 3.03186 D20 -2.18082 0.00015 0.00512 -0.01111 -0.00598 -2.18679 D21 0.99393 -0.00031 0.00167 -0.03060 -0.02894 0.96498 D22 3.09933 0.00086 0.00213 0.03133 0.03345 3.13277 D23 -0.03851 0.00033 0.00017 0.01978 0.01994 -0.01857 D24 0.00232 0.00026 -0.00052 -0.00114 -0.00165 0.00068 D25 -3.13551 -0.00027 -0.00247 -0.01269 -0.01515 3.13252 D26 -3.10783 -0.00086 -0.00505 -0.01982 -0.02484 -3.13268 D27 0.01807 0.00024 -0.00080 0.00251 0.00173 0.01979 D28 -0.00078 -0.00036 -0.00146 0.00059 -0.00089 -0.00166 D29 3.12512 0.00073 0.00279 0.02292 0.02568 -3.13238 Item Value Threshold Converged? Maximum Force 0.000947 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.135255 0.001800 NO RMS Displacement 0.034729 0.001200 NO Predicted change in Energy=-9.430906D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151024 -0.951697 0.878784 2 6 0 0.570898 -0.965267 -0.497134 3 1 0 0.115940 -0.048552 1.417008 4 1 0 0.202516 -1.798375 1.458829 5 1 0 0.301014 -1.866547 -1.037269 6 1 0 0.217843 -0.116975 -1.075417 7 6 0 -1.647982 -1.027928 0.710036 8 6 0 -2.492981 -0.082864 1.061728 9 1 0 -2.018013 -1.932508 0.257891 10 1 0 -3.551311 -0.183221 0.912562 11 1 0 -2.162741 0.829904 1.522889 12 6 0 2.068271 -0.890243 -0.332773 13 6 0 2.911025 -1.844637 -0.664145 14 1 0 2.441465 0.022975 0.099445 15 1 0 3.969621 -1.742621 -0.518259 16 1 0 2.578836 -2.766568 -1.105342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553868 0.000000 3 H 1.084724 2.170551 0.000000 4 H 1.085498 2.157676 1.752463 0.000000 5 H 2.170840 1.084844 3.059874 2.498970 0.000000 6 H 2.156786 1.085661 2.495446 3.041339 1.751963 7 C 1.508367 2.526779 2.137851 2.139771 2.748625 8 C 2.504616 3.549090 2.633224 3.219685 3.923483 9 H 2.198442 2.864974 3.073531 2.528041 2.657005 10 H 3.486208 4.426222 3.704231 4.122905 4.634202 11 H 2.763328 3.843946 2.444439 3.536438 4.460420 12 C 2.529213 1.508234 2.753502 2.741456 2.138383 13 C 3.543179 2.505470 3.920411 3.441683 2.636638 14 H 2.877212 2.198078 2.673790 3.190318 3.073099 15 H 4.422330 3.486551 4.633140 4.254770 3.707209 16 H 3.831794 2.765215 4.451484 3.627570 2.450131 6 7 8 9 10 6 H 0.000000 7 C 2.738427 0.000000 8 C 3.452118 1.315621 0.000000 9 H 3.173787 1.076858 2.071939 0.000000 10 H 4.261804 2.092178 1.073492 2.416526 0.000000 11 H 3.648967 2.092187 1.074650 3.041724 1.824020 12 C 2.138586 3.862246 4.837511 4.258276 5.799176 13 C 3.226018 4.831142 5.940182 5.015305 6.856245 14 H 2.518805 4.266238 5.028513 4.871956 6.051201 15 H 4.126619 5.794562 6.856848 6.040713 7.813027 16 H 3.549018 4.917769 6.133660 4.866731 6.951569 11 12 13 14 15 11 H 0.000000 12 C 4.929894 0.000000 13 C 6.138354 1.315640 0.000000 14 H 4.886312 1.077057 2.071601 0.000000 15 H 6.956294 2.091909 1.073459 2.415398 0.000000 16 H 6.505748 2.092399 1.074691 3.041698 1.824121 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 0.545114 -0.180587 0.520488 2 6 0 -0.546048 0.178911 -0.525759 3 1 0 0.651461 -1.258735 0.574439 4 1 0 0.213611 0.167557 1.493734 5 1 0 -0.649868 1.257271 -0.582748 6 1 0 -0.214119 -0.171503 -1.498227 7 6 0 1.868542 0.451046 0.167288 8 6 0 2.960226 -0.214758 -0.142209 9 1 0 1.883770 1.527791 0.170360 10 1 0 3.876981 0.283646 -0.394276 11 1 0 2.986434 -1.289071 -0.148241 12 6 0 -1.871448 -0.449971 -0.175628 13 6 0 -2.956853 0.215758 0.155445 14 1 0 -1.893836 -1.526532 -0.199447 15 1 0 -3.874500 -0.282730 0.403937 16 1 0 -2.977128 1.289912 0.182717 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9712814 1.3625281 1.3451169 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 213.0862902148 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= 9.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\hexadiene_anit_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 -0.016361 -0.000319 -0.000227 Ang= -1.88 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=4722208. 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) = -231.692520531 A.U. after 10 cycles NFock= 10 Conv=0.85D-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 0.000349096 0.000206182 -0.000932415 2 6 -0.000345057 -0.000085772 0.000412842 3 1 0.000020039 0.000011938 -0.000001085 4 1 -0.000170223 -0.000146099 -0.000064334 5 1 0.000078711 -0.000082050 0.000187965 6 1 0.000158764 0.000021310 0.000047923 7 6 0.000014363 -0.000853297 0.000786084 8 6 -0.000589571 0.000527000 0.000536980 9 1 0.000023332 0.000058724 -0.000328314 10 1 0.000113791 -0.000056578 -0.000205097 11 1 0.000100722 0.000127965 -0.000259999 12 6 0.000102909 0.001073836 -0.000316153 13 6 0.000419382 -0.000534806 -0.000702059 14 1 -0.000075306 -0.000179807 0.000333625 15 1 -0.000095264 0.000012334 0.000239580 16 1 -0.000105688 -0.000100879 0.000264458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001073836 RMS 0.000368317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000700123 RMS 0.000208199 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -6.42D-05 DEPred=-9.43D-05 R= 6.80D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 2.4000D+00 4.9567D-01 Trust test= 6.80D-01 RLast= 1.65D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00195 0.00238 0.00239 0.01265 0.01684 Eigenvalues --- 0.02624 0.02683 0.02708 0.03901 0.04073 Eigenvalues --- 0.04475 0.05323 0.05392 0.08946 0.09133 Eigenvalues --- 0.12616 0.12850 0.14840 0.15964 0.16000 Eigenvalues --- 0.16001 0.16015 0.16085 0.20662 0.21593 Eigenvalues --- 0.22004 0.23144 0.27291 0.28502 0.29254 Eigenvalues --- 0.37059 0.37170 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37290 0.37411 Eigenvalues --- 0.53951 0.61680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.69505888D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74014 0.21151 0.04835 Iteration 1 RMS(Cart)= 0.01183021 RMS(Int)= 0.00007918 Iteration 2 RMS(Cart)= 0.00012011 RMS(Int)= 0.00000646 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93638 -0.00035 -0.00037 -0.00105 -0.00142 2.93496 R2 2.04983 0.00001 0.00034 -0.00041 -0.00007 2.04976 R3 2.05129 0.00002 -0.00016 0.00017 0.00001 2.05131 R4 2.85040 0.00029 0.00011 0.00140 0.00151 2.85191 R5 2.05006 -0.00005 0.00028 -0.00052 -0.00024 2.04982 R6 2.05160 -0.00006 0.00015 -0.00028 -0.00013 2.05147 R7 2.85015 0.00024 -0.00059 0.00172 0.00113 2.85128 R8 2.48616 0.00069 0.00027 0.00093 0.00121 2.48737 R9 2.03497 0.00008 0.00001 0.00005 0.00006 2.03502 R10 2.02861 -0.00008 0.00001 -0.00023 -0.00021 2.02839 R11 2.03079 0.00003 0.00030 -0.00027 0.00003 2.03083 R12 2.48620 0.00064 0.00016 0.00091 0.00107 2.48727 R13 2.03534 -0.00004 0.00028 -0.00047 -0.00019 2.03515 R14 2.02854 -0.00006 0.00003 -0.00020 -0.00017 2.02837 R15 2.03087 0.00001 0.00018 -0.00022 -0.00004 2.03083 A1 1.90953 -0.00024 -0.00024 -0.00025 -0.00049 1.90903 A2 1.89129 -0.00013 0.00001 -0.00040 -0.00039 1.89090 A3 1.94076 0.00070 -0.00034 0.00261 0.00227 1.94302 A4 1.87982 0.00015 -0.00040 0.00088 0.00048 1.88029 A5 1.91967 -0.00016 0.00099 -0.00147 -0.00049 1.91918 A6 1.92153 -0.00035 -0.00003 -0.00140 -0.00143 1.92010 A7 1.90980 -0.00012 -0.00022 -0.00069 -0.00091 1.90889 A8 1.88993 0.00004 -0.00038 0.00111 0.00073 1.89067 A9 1.94370 0.00014 0.00046 -0.00055 -0.00008 1.94362 A10 1.87868 0.00011 -0.00063 0.00219 0.00156 1.88024 A11 1.92045 -0.00004 0.00095 -0.00204 -0.00109 1.91936 A12 1.91988 -0.00013 -0.00025 0.00012 -0.00013 1.91975 A13 2.17878 0.00000 -0.00065 0.00001 -0.00062 2.17816 A14 2.01579 -0.00003 0.00001 0.00038 0.00041 2.01619 A15 2.08858 0.00002 0.00047 -0.00039 0.00011 2.08869 A16 2.12811 -0.00016 0.00052 -0.00152 -0.00100 2.12711 A17 2.12642 0.00001 0.00057 -0.00082 -0.00025 2.12617 A18 2.02862 0.00015 -0.00109 0.00238 0.00129 2.02990 A19 2.18025 -0.00035 0.00067 -0.00244 -0.00177 2.17848 A20 2.01519 0.00014 -0.00117 0.00202 0.00086 2.01604 A21 2.08771 0.00020 0.00041 0.00039 0.00080 2.08850 A22 2.12766 -0.00010 0.00037 -0.00117 -0.00078 2.12688 A23 2.12670 -0.00003 0.00062 -0.00104 -0.00040 2.12630 A24 2.02878 0.00013 -0.00101 0.00222 0.00122 2.03000 D1 -3.13774 -0.00010 0.00178 -0.00617 -0.00439 3.14106 D2 -1.09465 -0.00001 0.00070 -0.00331 -0.00262 -1.09726 D3 1.01841 -0.00005 0.00043 -0.00277 -0.00234 1.01607 D4 1.10038 -0.00007 0.00239 -0.00686 -0.00447 1.09591 D5 -3.13972 0.00002 0.00131 -0.00400 -0.00270 3.14077 D6 -1.02666 -0.00003 0.00104 -0.00346 -0.00242 -1.02908 D7 -1.01379 0.00001 0.00264 -0.00649 -0.00385 -1.01764 D8 1.02930 0.00010 0.00155 -0.00363 -0.00208 1.02722 D9 -3.14083 0.00005 0.00128 -0.00309 -0.00181 3.14055 D10 -2.02367 0.00016 0.02822 -0.00206 0.02617 -1.99750 D11 1.10878 -0.00007 0.02049 -0.00323 0.01725 1.12603 D12 0.09435 0.00022 0.02836 -0.00164 0.02672 0.12107 D13 -3.05638 -0.00001 0.02062 -0.00281 0.01781 -3.03858 D14 2.16317 0.00009 0.02845 -0.00233 0.02613 2.18930 D15 -0.98757 -0.00014 0.02072 -0.00350 0.01722 -0.97035 D16 2.00094 -0.00015 0.00397 -0.00503 -0.00107 1.99986 D17 -1.13047 0.00008 0.00854 -0.00078 0.00776 -1.12271 D18 -0.11991 -0.00006 0.00328 -0.00240 0.00088 -0.11904 D19 3.03186 0.00017 0.00785 0.00186 0.00972 3.04158 D20 -2.18679 -0.00009 0.00363 -0.00391 -0.00029 -2.18708 D21 0.96498 0.00014 0.00820 0.00034 0.00855 0.97353 D22 3.13277 -0.00027 -0.00783 0.00126 -0.00657 3.12620 D23 -0.01857 0.00013 -0.00511 0.00680 0.00169 -0.01688 D24 0.00068 -0.00003 0.00022 0.00247 0.00268 0.00336 D25 3.13252 0.00038 0.00294 0.00801 0.01094 -3.13972 D26 -3.13268 0.00031 0.00441 0.00115 0.00556 -3.12712 D27 0.01979 -0.00013 -0.00077 0.00045 -0.00033 0.01946 D28 -0.00166 0.00007 -0.00036 -0.00326 -0.00362 -0.00528 D29 -3.13238 -0.00037 -0.00555 -0.00396 -0.00951 3.14130 Item Value Threshold Converged? Maximum Force 0.000700 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.053472 0.001800 NO RMS Displacement 0.011828 0.001200 NO Predicted change in Energy=-1.565170D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150056 -0.958603 0.882226 2 6 0 0.568988 -0.963845 -0.494407 3 1 0 0.118297 -0.058666 1.425035 4 1 0 0.204646 -1.809005 1.456095 5 1 0 0.300959 -1.864116 -1.036885 6 1 0 0.213485 -0.113784 -1.068447 7 6 0 -1.648468 -1.034368 0.719100 8 6 0 -2.489847 -0.079263 1.054349 9 1 0 -2.021814 -1.943306 0.278497 10 1 0 -3.548142 -0.177833 0.904551 11 1 0 -2.154955 0.842118 1.494593 12 6 0 2.067093 -0.886657 -0.332246 13 6 0 2.909630 -1.839891 -0.669699 14 1 0 2.439498 0.021633 0.110650 15 1 0 3.967899 -1.739489 -0.521011 16 1 0 2.576165 -2.760051 -1.113567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553116 0.000000 3 H 1.084685 2.169500 0.000000 4 H 1.085506 2.156733 1.752744 0.000000 5 H 2.169414 1.084717 3.058442 2.495448 0.000000 6 H 2.156620 1.085591 2.495907 3.040915 1.752801 7 C 1.509168 2.528771 2.138176 2.139452 2.751769 8 C 2.505492 3.540848 2.634435 3.227027 3.917596 9 H 2.199456 2.875584 3.073515 2.522280 2.670538 10 H 3.486701 4.418785 3.705115 4.128963 4.629071 11 H 2.763550 3.825897 2.446206 3.549317 4.445627 12 C 2.529006 1.508831 2.751620 2.741824 2.138030 13 C 3.542149 2.505352 3.918190 3.440479 2.634498 14 H 2.874367 2.199106 2.668714 3.186852 3.073474 15 H 4.420001 3.486391 4.629438 4.251571 3.705147 16 H 3.828927 2.763779 4.447819 3.623776 2.446455 6 7 8 9 10 6 H 0.000000 7 C 2.740378 0.000000 8 C 3.437363 1.316259 0.000000 9 H 3.187157 1.076888 2.072597 0.000000 10 H 4.248136 2.092081 1.073379 2.416302 0.000000 11 H 3.618347 2.092634 1.074668 3.042237 1.824670 12 C 2.138969 3.864265 4.831173 4.267163 5.793355 13 C 3.226088 4.832586 5.935193 5.022839 6.851534 14 H 2.522646 4.265773 5.019880 4.877752 6.043335 15 H 4.127738 5.794709 6.851321 6.046273 7.807808 16 H 3.547819 4.917741 6.127884 4.873020 6.946062 11 12 13 14 15 11 H 0.000000 12 C 4.914437 0.000000 13 C 6.125958 1.316206 0.000000 14 H 4.868007 1.076956 2.072496 0.000000 15 H 6.943824 2.091893 1.073369 2.415896 0.000000 16 H 6.493198 2.092658 1.074668 3.042227 1.824717 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 0.543742 -0.166540 0.529859 2 6 0 -0.543449 0.167401 -0.527813 3 1 0 0.648868 -1.243109 0.610418 4 1 0 0.209147 0.205973 1.492981 5 1 0 -0.648846 1.244013 -0.607872 6 1 0 -0.208234 -0.204489 -1.491056 7 6 0 1.870561 0.455052 0.168248 8 6 0 2.955454 -0.220311 -0.147074 9 1 0 1.892126 1.531705 0.161848 10 1 0 3.872559 0.271251 -0.410565 11 1 0 2.972133 -1.294830 -0.153576 12 6 0 -1.869976 -0.454906 -0.167768 13 6 0 -2.956220 0.219389 0.144958 14 1 0 -1.890107 -1.531640 -0.159248 15 1 0 -3.873252 -0.273269 0.406610 16 1 0 -2.975068 1.293888 0.148002 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8884966 1.3640660 1.3469290 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 213.0897798388 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\hexadiene_anit_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.009616 0.000090 0.000190 Ang= 1.10 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=4722236. 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) = -231.692534571 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064824 0.000119123 -0.000219757 2 6 -0.000097196 -0.000067660 0.000084088 3 1 0.000003212 0.000021437 0.000066674 4 1 -0.000053393 -0.000006348 0.000023699 5 1 0.000007524 0.000000008 -0.000070915 6 1 0.000043653 -0.000034967 0.000000775 7 6 0.000039314 0.000063106 0.000158985 8 6 0.000125464 -0.000010947 -0.000170237 9 1 0.000006795 -0.000047104 0.000026949 10 1 0.000007490 -0.000011441 -0.000015475 11 1 -0.000011106 -0.000057486 0.000109583 12 6 0.000065279 -0.000056028 0.000109537 13 6 -0.000052001 0.000095469 -0.000127048 14 1 -0.000016430 0.000023236 -0.000060780 15 1 -0.000002138 -0.000040418 0.000076892 16 1 -0.000001643 0.000010020 0.000007031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219757 RMS 0.000073375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175422 RMS 0.000044696 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.40D-05 DEPred=-1.57D-05 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 6.04D-02 DXNew= 2.4000D+00 1.8120D-01 Trust test= 8.97D-01 RLast= 6.04D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00238 0.00242 0.01272 0.01705 Eigenvalues --- 0.02656 0.02680 0.03071 0.04010 0.04047 Eigenvalues --- 0.04353 0.05309 0.05391 0.08916 0.09003 Eigenvalues --- 0.12620 0.12866 0.14746 0.15931 0.16000 Eigenvalues --- 0.16002 0.16022 0.16077 0.20532 0.21018 Eigenvalues --- 0.22005 0.23172 0.27700 0.28577 0.29246 Eigenvalues --- 0.37069 0.37139 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37262 0.37294 0.37420 Eigenvalues --- 0.53949 0.62465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.98512143D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85578 0.10914 0.04444 -0.00936 Iteration 1 RMS(Cart)= 0.00204250 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93496 -0.00004 0.00020 -0.00042 -0.00022 2.93474 R2 2.04976 0.00005 0.00005 0.00007 0.00012 2.04988 R3 2.05131 0.00000 -0.00002 0.00005 0.00003 2.05134 R4 2.85191 -0.00018 -0.00034 -0.00019 -0.00053 2.85138 R5 2.04982 0.00003 0.00008 -0.00001 0.00007 2.04989 R6 2.05147 -0.00004 0.00003 -0.00012 -0.00009 2.05138 R7 2.85128 0.00000 -0.00031 0.00032 0.00000 2.85128 R8 2.48737 -0.00016 -0.00012 -0.00007 -0.00018 2.48719 R9 2.03502 0.00003 0.00001 0.00007 0.00009 2.03511 R10 2.02839 0.00000 0.00004 -0.00006 -0.00002 2.02837 R11 2.03083 -0.00001 0.00003 -0.00005 -0.00002 2.03081 R12 2.48727 -0.00007 -0.00010 0.00004 -0.00006 2.48721 R13 2.03515 -0.00001 0.00008 -0.00011 -0.00003 2.03512 R14 2.02837 0.00000 0.00003 -0.00003 0.00000 2.02838 R15 2.03083 -0.00001 0.00004 -0.00006 -0.00002 2.03081 A1 1.90903 0.00003 0.00003 0.00047 0.00050 1.90954 A2 1.89090 0.00001 0.00007 -0.00013 -0.00006 1.89084 A3 1.94302 0.00004 -0.00038 0.00072 0.00035 1.94337 A4 1.88029 -0.00001 -0.00016 -0.00001 -0.00017 1.88013 A5 1.91918 -0.00001 0.00029 -0.00012 0.00017 1.91936 A6 1.92010 -0.00006 0.00015 -0.00096 -0.00081 1.91929 A7 1.90889 0.00006 0.00011 0.00039 0.00050 1.90939 A8 1.89067 0.00003 -0.00016 0.00032 0.00016 1.89082 A9 1.94362 -0.00006 0.00005 -0.00033 -0.00028 1.94334 A10 1.88024 -0.00003 -0.00037 0.00026 -0.00011 1.88012 A11 1.91936 0.00000 0.00041 -0.00040 0.00001 1.91937 A12 1.91975 -0.00001 -0.00006 -0.00021 -0.00027 1.91948 A13 2.17816 -0.00001 0.00012 -0.00005 0.00007 2.17823 A14 2.01619 -0.00002 -0.00017 -0.00004 -0.00020 2.01599 A15 2.08869 0.00002 0.00004 0.00008 0.00013 2.08882 A16 2.12711 -0.00002 0.00025 -0.00042 -0.00017 2.12694 A17 2.12617 0.00001 0.00017 -0.00010 0.00006 2.12624 A18 2.02990 0.00001 -0.00042 0.00052 0.00010 2.03000 A19 2.17848 -0.00004 0.00040 -0.00061 -0.00020 2.17828 A20 2.01604 0.00000 -0.00032 0.00030 -0.00002 2.01602 A21 2.08850 0.00004 -0.00008 0.00032 0.00024 2.08874 A22 2.12688 0.00001 0.00020 -0.00016 0.00004 2.12692 A23 2.12630 -0.00001 0.00019 -0.00024 -0.00005 2.12625 A24 2.03000 0.00000 -0.00040 0.00041 0.00002 2.03002 D1 3.14106 -0.00001 0.00093 -0.00034 0.00059 -3.14154 D2 -1.09726 0.00001 0.00046 0.00037 0.00083 -1.09644 D3 1.01607 -0.00001 0.00031 0.00011 0.00042 1.01649 D4 1.09591 -0.00002 0.00106 -0.00052 0.00054 1.09645 D5 3.14077 0.00000 0.00059 0.00019 0.00078 3.14155 D6 -1.02908 -0.00003 0.00044 -0.00007 0.00037 -1.02871 D7 -1.01764 0.00002 0.00107 0.00030 0.00137 -1.01627 D8 1.02722 0.00004 0.00060 0.00101 0.00161 1.02883 D9 3.14055 0.00002 0.00045 0.00075 0.00120 -3.14143 D10 -1.99750 -0.00003 -0.00302 -0.00021 -0.00323 -2.00074 D11 1.12603 -0.00003 -0.00312 -0.00050 -0.00362 1.12241 D12 0.12107 0.00003 -0.00304 0.00079 -0.00225 0.11882 D13 -3.03858 0.00003 -0.00313 0.00050 -0.00264 -3.04122 D14 2.18930 -0.00002 -0.00296 0.00012 -0.00285 2.18645 D15 -0.97035 -0.00003 -0.00306 -0.00017 -0.00323 -0.97358 D16 1.99986 0.00003 0.00006 0.00142 0.00148 2.00134 D17 -1.12271 0.00001 -0.00014 0.00047 0.00033 -1.12237 D18 -0.11904 -0.00002 -0.00040 0.00142 0.00102 -0.11801 D19 3.04158 -0.00003 -0.00059 0.00047 -0.00012 3.04146 D20 -2.18708 0.00002 -0.00015 0.00147 0.00132 -2.18576 D21 0.97353 0.00000 -0.00035 0.00052 0.00017 0.97370 D22 3.12620 -0.00001 -0.00039 0.00008 -0.00032 3.12589 D23 -0.01688 -0.00011 -0.00096 -0.00219 -0.00315 -0.02003 D24 0.00336 -0.00001 -0.00029 0.00038 0.00009 0.00345 D25 -3.13972 -0.00010 -0.00085 -0.00189 -0.00274 3.14072 D26 -3.12712 0.00007 0.00047 0.00116 0.00163 -3.12549 D27 0.01946 -0.00001 0.00005 -0.00081 -0.00076 0.01870 D28 -0.00528 0.00008 0.00067 0.00215 0.00282 -0.00247 D29 3.14130 0.00001 0.00025 0.00017 0.00043 -3.14146 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.009170 0.001800 NO RMS Displacement 0.002042 0.001200 NO Predicted change in Energy=-8.664629D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150044 -0.956680 0.881259 2 6 0 0.569276 -0.963819 -0.495089 3 1 0 0.117940 -0.056134 1.423369 4 1 0 0.204472 -1.806390 1.456298 5 1 0 0.301153 -1.864390 -1.037103 6 1 0 0.214708 -0.114112 -1.070138 7 6 0 -1.648147 -1.033640 0.718461 8 6 0 -2.490368 -0.079972 1.055304 9 1 0 -2.020517 -1.942244 0.276232 10 1 0 -3.548535 -0.179463 0.905290 11 1 0 -2.156656 0.839957 1.499446 12 6 0 2.067331 -0.887087 -0.332241 13 6 0 2.909539 -1.840561 -0.669711 14 1 0 2.439846 0.021409 0.110105 15 1 0 3.967671 -1.741326 -0.519269 16 1 0 2.575707 -2.760672 -1.113381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552998 0.000000 3 H 1.084750 2.169811 0.000000 4 H 1.085522 2.156599 1.752703 0.000000 5 H 2.169707 1.084757 3.058968 2.495949 0.000000 6 H 2.156598 1.085543 2.496058 3.040854 1.752723 7 C 1.508886 2.528743 2.138101 2.138631 2.751712 8 C 2.505200 3.542079 2.634257 3.225442 3.918534 9 H 2.199105 2.873896 3.073489 2.522218 2.668532 10 H 3.486314 4.419574 3.704950 4.127415 4.629467 11 H 2.763431 3.829162 2.445926 3.546820 4.448415 12 C 2.528670 1.508833 2.751867 2.741210 2.138068 13 C 3.542288 2.505195 3.918953 3.440708 2.634241 14 H 2.873824 2.199084 2.668693 3.185904 3.073489 15 H 4.419584 3.486287 4.629703 4.250738 3.704950 16 H 3.829190 2.763464 4.448623 3.624454 2.445963 6 7 8 9 10 6 H 0.000000 7 C 2.741322 0.000000 8 C 3.440365 1.316162 0.000000 9 H 3.186065 1.076935 2.072625 0.000000 10 H 4.250716 2.091888 1.073368 2.416185 0.000000 11 H 3.624414 2.092578 1.074660 3.042274 1.824710 12 C 2.138736 3.863965 4.832115 4.265453 5.793976 13 C 3.225381 4.832251 5.935853 5.021016 6.851759 14 H 2.522416 4.265549 5.021025 4.876307 6.044284 15 H 4.127471 5.793980 6.851690 6.044136 7.807825 16 H 3.546895 4.917238 6.128170 4.870947 6.945791 11 12 13 14 15 11 H 0.000000 12 C 4.917298 0.000000 13 C 6.128357 1.316175 0.000000 14 H 4.871152 1.076941 2.072597 0.000000 15 H 6.945906 2.091889 1.073370 2.416112 0.000000 16 H 6.495125 2.092594 1.074658 3.042261 1.824719 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 0.543932 -0.169610 0.527637 2 6 0 -0.543908 0.169448 -0.527563 3 1 0 0.649466 -1.246559 0.603303 4 1 0 0.209994 0.198326 1.492763 5 1 0 -0.649290 1.246424 -0.603158 6 1 0 -0.209926 -0.198464 -1.492705 7 6 0 1.870215 0.454257 0.169167 8 6 0 2.956153 -0.218965 -0.146735 9 1 0 1.890304 1.530997 0.165310 10 1 0 3.872804 0.274512 -0.408178 11 1 0 2.974951 -1.293440 -0.153316 12 6 0 -1.870180 -0.454230 -0.168948 13 6 0 -2.956256 0.219091 0.146320 14 1 0 -1.890392 -1.530974 -0.164912 15 1 0 -3.872799 -0.274334 0.408248 16 1 0 -2.974838 1.293565 0.153374 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9018532 1.3639185 1.3467048 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 213.0946742059 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\hexadiene_anit_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001864 -0.000024 -0.000039 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535232 A.U. after 8 cycles NFock= 8 Conv=0.86D-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 -0.000007733 -0.000036180 -0.000030058 2 6 -0.000044206 0.000014602 0.000056300 3 1 0.000008593 -0.000001030 -0.000000931 4 1 0.000027251 -0.000005304 0.000021651 5 1 -0.000001770 0.000007359 -0.000007941 6 1 -0.000004461 -0.000002592 -0.000014747 7 6 0.000004030 0.000059874 -0.000038550 8 6 -0.000006813 -0.000053991 0.000068274 9 1 0.000000398 0.000004762 -0.000003265 10 1 -0.000006768 0.000010272 -0.000010140 11 1 0.000002555 0.000010433 -0.000038894 12 6 0.000046097 -0.000018649 -0.000044488 13 6 -0.000021332 0.000001955 0.000077053 14 1 -0.000007183 -0.000008331 0.000008254 15 1 0.000008686 0.000005231 -0.000028926 16 1 0.000002656 0.000011589 -0.000013589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077053 RMS 0.000027469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038295 RMS 0.000013087 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -6.61D-07 DEPred=-8.66D-07 R= 7.63D-01 Trust test= 7.63D-01 RLast= 9.92D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00238 0.00240 0.01286 0.01702 Eigenvalues --- 0.02659 0.02683 0.03642 0.04026 0.04112 Eigenvalues --- 0.04638 0.05315 0.05410 0.08852 0.09042 Eigenvalues --- 0.12625 0.12851 0.14638 0.15910 0.15992 Eigenvalues --- 0.16000 0.16016 0.16095 0.20662 0.20765 Eigenvalues --- 0.22040 0.23178 0.27962 0.28173 0.29203 Eigenvalues --- 0.37056 0.37076 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37272 0.37295 0.37534 Eigenvalues --- 0.54010 0.62170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.52944406D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77711 0.20827 0.01597 0.00225 -0.00359 Iteration 1 RMS(Cart)= 0.00018824 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93474 -0.00004 0.00008 -0.00018 -0.00010 2.93464 R2 2.04988 0.00000 -0.00003 0.00004 0.00001 2.04989 R3 2.05134 0.00002 -0.00001 0.00006 0.00005 2.05139 R4 2.85138 0.00001 0.00007 -0.00010 -0.00003 2.85135 R5 2.04989 0.00000 -0.00001 0.00002 0.00000 2.04990 R6 2.05138 0.00001 0.00002 -0.00001 0.00001 2.05139 R7 2.85128 0.00003 -0.00003 0.00010 0.00007 2.85135 R8 2.48719 -0.00001 0.00003 -0.00006 -0.00004 2.48715 R9 2.03511 0.00000 -0.00002 0.00002 0.00000 2.03511 R10 2.02837 0.00001 0.00001 0.00001 0.00002 2.02839 R11 2.03081 -0.00001 0.00000 -0.00002 -0.00002 2.03080 R12 2.48721 -0.00003 0.00000 -0.00005 -0.00005 2.48716 R13 2.03512 -0.00001 0.00001 -0.00002 -0.00001 2.03511 R14 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 R15 2.03081 -0.00001 0.00001 -0.00002 -0.00001 2.03080 A1 1.90954 0.00000 -0.00010 0.00004 -0.00007 1.90947 A2 1.89084 0.00000 0.00002 0.00003 0.00005 1.89089 A3 1.94337 -0.00002 -0.00011 0.00008 -0.00003 1.94334 A4 1.88013 -0.00001 0.00002 -0.00013 -0.00010 1.88003 A5 1.91936 0.00001 -0.00002 0.00002 0.00000 1.91936 A6 1.91929 0.00002 0.00019 -0.00005 0.00014 1.91943 A7 1.90939 0.00000 -0.00010 0.00016 0.00006 1.90945 A8 1.89082 0.00001 -0.00005 0.00010 0.00006 1.89088 A9 1.94334 0.00000 0.00006 -0.00006 0.00000 1.94334 A10 1.88012 -0.00001 -0.00001 -0.00011 -0.00011 1.88001 A11 1.91937 0.00000 0.00003 -0.00003 0.00001 1.91938 A12 1.91948 0.00000 0.00005 -0.00007 -0.00002 1.91946 A13 2.17823 0.00002 0.00002 0.00008 0.00010 2.17833 A14 2.01599 -0.00001 0.00002 -0.00007 -0.00005 2.01594 A15 2.08882 -0.00001 -0.00003 -0.00001 -0.00004 2.08877 A16 2.12694 0.00001 0.00006 -0.00001 0.00004 2.12698 A17 2.12624 -0.00001 0.00000 -0.00002 -0.00002 2.12622 A18 2.03000 0.00000 -0.00005 0.00003 -0.00002 2.02998 A19 2.17828 0.00002 0.00008 -0.00003 0.00005 2.17834 A20 2.01602 -0.00001 -0.00001 -0.00004 -0.00005 2.01597 A21 2.08874 0.00000 -0.00007 0.00007 0.00000 2.08874 A22 2.12692 0.00001 0.00001 0.00005 0.00006 2.12698 A23 2.12625 -0.00001 0.00002 -0.00005 -0.00003 2.12622 A24 2.03002 0.00000 -0.00003 0.00000 -0.00003 2.02999 D1 -3.14154 0.00000 -0.00006 0.00008 0.00001 -3.14152 D2 -1.09644 0.00000 -0.00015 0.00009 -0.00006 -1.09650 D3 1.01649 0.00000 -0.00008 0.00004 -0.00004 1.01644 D4 1.09645 0.00001 -0.00005 0.00019 0.00014 1.09660 D5 3.14155 0.00001 -0.00014 0.00021 0.00007 -3.14156 D6 -1.02871 0.00001 -0.00006 0.00015 0.00009 -1.02862 D7 -1.01627 -0.00001 -0.00023 0.00018 -0.00005 -1.01632 D8 1.02883 -0.00001 -0.00032 0.00020 -0.00012 1.02871 D9 -3.14143 -0.00001 -0.00025 0.00014 -0.00010 -3.14153 D10 -2.00074 0.00000 -0.00045 -0.00016 -0.00061 -2.00134 D11 1.12241 0.00001 -0.00027 -0.00004 -0.00031 1.12210 D12 0.11882 -0.00001 -0.00067 -0.00004 -0.00071 0.11811 D13 -3.04122 0.00000 -0.00048 0.00007 -0.00041 -3.04163 D14 2.18645 0.00000 -0.00053 -0.00021 -0.00074 2.18571 D15 -0.97358 0.00000 -0.00035 -0.00010 -0.00045 -0.97403 D16 2.00134 0.00000 -0.00047 0.00037 -0.00009 2.00125 D17 -1.12237 0.00000 -0.00027 0.00041 0.00014 -1.12223 D18 -0.11801 -0.00001 -0.00041 0.00023 -0.00018 -0.11819 D19 3.04146 0.00000 -0.00021 0.00027 0.00006 3.04151 D20 -2.18576 0.00000 -0.00045 0.00042 -0.00003 -2.18580 D21 0.97370 0.00001 -0.00025 0.00045 0.00020 0.97391 D22 3.12589 -0.00001 0.00015 -0.00035 -0.00021 3.12568 D23 -0.02003 0.00004 0.00070 0.00027 0.00097 -0.01905 D24 0.00345 -0.00001 -0.00005 -0.00047 -0.00052 0.00294 D25 3.14072 0.00003 0.00051 0.00016 0.00066 3.14139 D26 -3.12549 -0.00002 -0.00033 -0.00005 -0.00038 -3.12587 D27 0.01870 0.00002 0.00020 0.00032 0.00052 0.01923 D28 -0.00247 -0.00003 -0.00053 -0.00009 -0.00062 -0.00309 D29 -3.14146 0.00001 -0.00001 0.00028 0.00028 -3.14118 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000709 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-7.060880D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.553 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0855 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5089 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0855 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3162 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0769 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0747 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3162 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4084 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3374 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.3471 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.7234 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.971 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.9672 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.3999 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.3362 -DE/DX = 0.0 ! ! A9 A(1,2,12) 111.3452 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.7232 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.9717 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.9781 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.8035 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.5078 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6804 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8646 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8244 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3105 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.8064 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.5097 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6761 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8633 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.825 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3115 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.9968 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -62.8213 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 58.2404 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 62.8221 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -180.0024 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -58.9407 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -58.228 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 58.9475 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -179.9908 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -114.6338 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 64.3096 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 6.8078 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -174.2488 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 125.2743 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -55.7823 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 114.6686 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -64.3072 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -6.7617 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 174.2625 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -125.2351 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 55.7891 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.1002 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -1.1474 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.1978 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.9502 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) -179.0775 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) 1.0716 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.1414 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9923 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150044 -0.956680 0.881259 2 6 0 0.569276 -0.963819 -0.495089 3 1 0 0.117940 -0.056134 1.423369 4 1 0 0.204472 -1.806390 1.456298 5 1 0 0.301153 -1.864390 -1.037103 6 1 0 0.214708 -0.114112 -1.070138 7 6 0 -1.648147 -1.033640 0.718461 8 6 0 -2.490368 -0.079972 1.055304 9 1 0 -2.020517 -1.942244 0.276232 10 1 0 -3.548535 -0.179463 0.905290 11 1 0 -2.156656 0.839957 1.499446 12 6 0 2.067331 -0.887087 -0.332241 13 6 0 2.909539 -1.840561 -0.669711 14 1 0 2.439846 0.021409 0.110105 15 1 0 3.967671 -1.741326 -0.519269 16 1 0 2.575707 -2.760672 -1.113381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552998 0.000000 3 H 1.084750 2.169811 0.000000 4 H 1.085522 2.156599 1.752703 0.000000 5 H 2.169707 1.084757 3.058968 2.495949 0.000000 6 H 2.156598 1.085543 2.496058 3.040854 1.752723 7 C 1.508886 2.528743 2.138101 2.138631 2.751712 8 C 2.505200 3.542079 2.634257 3.225442 3.918534 9 H 2.199105 2.873896 3.073489 2.522218 2.668532 10 H 3.486314 4.419574 3.704950 4.127415 4.629467 11 H 2.763431 3.829162 2.445926 3.546820 4.448415 12 C 2.528670 1.508833 2.751867 2.741210 2.138068 13 C 3.542288 2.505195 3.918953 3.440708 2.634241 14 H 2.873824 2.199084 2.668693 3.185904 3.073489 15 H 4.419584 3.486287 4.629703 4.250738 3.704950 16 H 3.829190 2.763464 4.448623 3.624454 2.445963 6 7 8 9 10 6 H 0.000000 7 C 2.741322 0.000000 8 C 3.440365 1.316162 0.000000 9 H 3.186065 1.076935 2.072625 0.000000 10 H 4.250716 2.091888 1.073368 2.416185 0.000000 11 H 3.624414 2.092578 1.074660 3.042274 1.824710 12 C 2.138736 3.863965 4.832115 4.265453 5.793976 13 C 3.225381 4.832251 5.935853 5.021016 6.851759 14 H 2.522416 4.265549 5.021025 4.876307 6.044284 15 H 4.127471 5.793980 6.851690 6.044136 7.807825 16 H 3.546895 4.917238 6.128170 4.870947 6.945791 11 12 13 14 15 11 H 0.000000 12 C 4.917298 0.000000 13 C 6.128357 1.316175 0.000000 14 H 4.871152 1.076941 2.072597 0.000000 15 H 6.945906 2.091889 1.073370 2.416112 0.000000 16 H 6.495125 2.092594 1.074658 3.042261 1.824719 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 0.543932 -0.169610 0.527637 2 6 0 -0.543908 0.169448 -0.527563 3 1 0 0.649466 -1.246559 0.603303 4 1 0 0.209994 0.198326 1.492763 5 1 0 -0.649290 1.246424 -0.603158 6 1 0 -0.209926 -0.198464 -1.492705 7 6 0 1.870215 0.454257 0.169167 8 6 0 2.956153 -0.218965 -0.146735 9 1 0 1.890304 1.530997 0.165310 10 1 0 3.872804 0.274512 -0.408178 11 1 0 2.974951 -1.293440 -0.153316 12 6 0 -1.870180 -0.454230 -0.168948 13 6 0 -2.956256 0.219091 0.146320 14 1 0 -1.890392 -1.530974 -0.164912 15 1 0 -3.872799 -0.274334 0.408248 16 1 0 -2.974838 1.293565 0.153374 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9018532 1.3639185 1.3467048 ********************************************************************** 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 -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09909 -1.05402 -0.97641 -0.86631 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56626 -0.56535 -0.52794 -0.49670 -0.48259 Alpha occ. eigenvalues -- -0.46367 -0.37255 -0.35295 Alpha virt. eigenvalues -- 0.18368 0.19661 0.28202 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33426 0.34214 0.37390 0.37415 Alpha virt. eigenvalues -- 0.37827 0.39229 0.43780 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60381 0.60432 0.85536 0.90362 0.92871 Alpha virt. eigenvalues -- 0.94062 0.98694 0.99995 1.01558 1.01847 Alpha virt. eigenvalues -- 1.09460 1.10506 1.11892 1.12368 1.12453 Alpha virt. eigenvalues -- 1.19320 1.21506 1.27302 1.30310 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36850 1.39495 1.39599 1.42238 Alpha virt. eigenvalues -- 1.43026 1.46180 1.62116 1.66278 1.72140 Alpha virt. eigenvalues -- 1.76262 1.81107 1.98568 2.16366 2.22783 Alpha virt. eigenvalues -- 2.52943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462910 0.234647 0.391656 0.382639 -0.043498 -0.049129 2 C 0.234647 5.462906 -0.043485 -0.049129 0.391661 0.382644 3 H 0.391656 -0.043485 0.499243 -0.022566 0.002812 -0.001044 4 H 0.382639 -0.049129 -0.022566 0.501010 -0.001043 0.003368 5 H -0.043498 0.391661 0.002812 -0.001043 0.499250 -0.022564 6 H -0.049129 0.382644 -0.001044 0.003368 -0.022564 0.500974 7 C 0.273829 -0.082152 -0.049625 -0.045530 -0.000104 0.000961 8 C -0.080117 0.000759 0.001783 0.000954 0.000182 0.000920 9 H -0.040144 -0.000137 0.002210 -0.000553 0.001402 0.000209 10 H 0.002628 -0.000070 0.000055 -0.000059 0.000000 -0.000010 11 H -0.001950 0.000056 0.002262 0.000058 0.000003 0.000062 12 C -0.082165 0.273796 -0.000103 0.000961 -0.049635 -0.045513 13 C 0.000760 -0.080101 0.000182 0.000918 0.001784 0.000951 14 H -0.000139 -0.040144 0.001402 0.000209 0.002211 -0.000552 15 H -0.000070 0.002628 0.000000 -0.000010 0.000055 -0.000059 16 H 0.000056 -0.001949 0.000003 0.000062 0.002262 0.000058 7 8 9 10 11 12 1 C 0.273829 -0.080117 -0.040144 0.002628 -0.001950 -0.082165 2 C -0.082152 0.000759 -0.000137 -0.000070 0.000056 0.273796 3 H -0.049625 0.001783 0.002210 0.000055 0.002262 -0.000103 4 H -0.045530 0.000954 -0.000553 -0.000059 0.000058 0.000961 5 H -0.000104 0.000182 0.001402 0.000000 0.000003 -0.049635 6 H 0.000961 0.000920 0.000209 -0.000010 0.000062 -0.045513 7 C 5.268872 0.544552 0.398244 -0.051143 -0.054800 0.004459 8 C 0.544552 5.195580 -0.040976 0.396009 0.399802 -0.000055 9 H 0.398244 -0.040976 0.459290 -0.002115 0.002309 -0.000032 10 H -0.051143 0.396009 -0.002115 0.466155 -0.021667 0.000001 11 H -0.054800 0.399802 0.002309 -0.021667 0.469525 -0.000001 12 C 0.004459 -0.000055 -0.000032 0.000001 -0.000001 5.268881 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.544569 14 H -0.000032 0.000002 0.000000 0.000000 0.000000 0.398242 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051145 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054799 13 14 15 16 1 C 0.000760 -0.000139 -0.000070 0.000056 2 C -0.080101 -0.040144 0.002628 -0.001949 3 H 0.000182 0.001402 0.000000 0.000003 4 H 0.000918 0.000209 -0.000010 0.000062 5 H 0.001784 0.002211 0.000055 0.002262 6 H 0.000951 -0.000552 -0.000059 0.000058 7 C -0.000055 -0.000032 0.000001 -0.000001 8 C 0.000000 0.000002 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.544569 0.398242 -0.051145 -0.054799 13 C 5.195561 -0.040979 0.396010 0.399800 14 H -0.040979 0.459291 -0.002115 0.002309 15 H 0.396010 -0.002115 0.466155 -0.021666 16 H 0.399800 0.002309 -0.021666 0.469524 Mulliken charges: 1 1 C -0.451913 2 C -0.451929 3 H 0.215214 4 H 0.228712 5 H 0.215222 6 H 0.228724 7 C -0.207475 8 C -0.419396 9 H 0.220292 10 H 0.210216 11 H 0.204341 12 C -0.207460 13 C -0.419402 14 H 0.220296 15 H 0.210217 16 H 0.204341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007987 2 C -0.007983 7 C 0.012817 8 C -0.004839 12 C 0.012836 13 C -0.004844 Electronic spatial extent (au): = 910.2376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0000 Z= 0.0009 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9008 YY= -36.1936 ZZ= -42.0930 XY= -0.0382 XZ= -1.6281 YZ= 0.2365 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1617 YY= 2.8689 ZZ= -3.0305 XY= -0.0382 XZ= -1.6281 YZ= 0.2365 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0080 YYY= 0.0003 ZZZ= 0.0014 XYY= 0.0005 XXY= -0.0008 XXZ= 0.0100 XZZ= -0.0008 YZZ= 0.0000 YYZ= 0.0018 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1299 YYYY= -93.2276 ZZZZ= -87.8422 XXXY= 3.8858 XXXZ= -36.2471 YYYX= -1.7137 YYYZ= 0.1191 ZZZX= -1.0257 ZZZY= 1.3296 XXYY= -183.1928 XXZZ= -217.8776 YYZZ= -33.4089 XXYZ= -1.2529 YYXZ= -0.6158 ZZXY= -0.2021 N-N= 2.130946742059D+02 E-N=-9.643642770904D+02 KE= 2.312827574986D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RHF|3-21G|C6H10|JL8913|29-Jan-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Optimisa tion of 1,5-hexadiene anti2||0,1|C,-0.150043862,-0.9566801531,0.881258 853|C,0.569275693,-0.9638192167,-0.495088727|H,0.1179401393,-0.0561337 92,1.4233694639|H,0.2044716348,-1.8063898947,1.4562981553|H,0.30115316 15,-1.864389689,-1.0371034048|H,0.2147082945,-0.1141118612,-1.07013838 58|C,-1.6481466601,-1.0336395432,0.718460773|C,-2.4903679023,-0.079971 935,1.0553041033|H,-2.02051663,-1.942244406,0.2762319879|H,-3.54853476 98,-0.1794633977,0.9052899562|H,-2.1566558264,0.83995664,1.4994458514| C,2.0673307337,-0.8870868887,-0.3322406247|C,2.9095394169,-1.840561475 3,-0.6697110909|H,2.4398462342,0.0214087261,0.110105479|H,3.9676714519 ,-1.7413261078,-0.5192686411|H,2.5757073409,-2.7606719656,-1.113381078 3||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6925352|RMSD=8.616e-009| RMSF=2.747e-005|Dipole=-0.000038,-0.0001628,0.0003462|Quadrupole=0.614 5845,1.4192459,-2.0338304,0.1511342,0.7573898,1.5672936|PG=C01 [X(C6H1 0)]||@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 29 15:51:12 2016.