Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5764. 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-Feb-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\15hexadiene_gauche.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.8927 -0.12036 0.19595 H -4.40086 -1.06916 0.14326 H -5.88234 -0.0523 0.59705 C -4.26221 0.99513 -0.24532 H -3.27257 0.92708 -0.64642 C -4.97009 2.36069 -0.16949 H -5.51759 2.5293 -1.07321 H -5.64345 2.36769 0.66204 C -3.92085 3.47352 0.01025 H -4.41269 4.42232 0.06294 H -3.37335 3.30492 0.91398 C -2.95172 3.46346 -1.18653 H -2.74083 2.54673 -1.69647 C -2.366 4.61567 -1.59384 H -2.57689 5.53239 -1.0839 H -1.69264 4.60867 -2.42537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 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 -4.892699 -0.120361 0.195952 2 1 0 -4.400861 -1.069160 0.143262 3 1 0 -5.882339 -0.052303 0.597052 4 6 0 -4.262212 0.995134 -0.245323 5 1 0 -3.272573 0.927076 -0.646424 6 6 0 -4.970091 2.360695 -0.169488 7 1 0 -5.517589 2.529298 -1.073212 8 1 0 -5.643447 2.367690 0.662042 9 6 0 -3.920852 3.473524 0.010254 10 1 0 -4.412689 4.422323 0.062945 11 1 0 -3.373353 3.304921 0.913979 12 6 0 -2.951722 3.463456 -1.186528 13 1 0 -2.740827 2.546731 -1.696467 14 6 0 -2.365995 4.615668 -1.593836 15 1 0 -2.576890 5.532393 -1.083897 16 1 0 -1.692639 4.608672 -2.425367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.003658 3.959267 3.096368 2.148263 2.790944 8 H 2.640315 3.691218 2.432624 2.148263 3.067328 9 C 3.727598 4.569911 4.077159 2.514809 2.708485 10 H 4.569911 5.492083 4.739981 3.444314 3.744306 11 H 3.815302 4.558767 4.203142 2.732978 2.845902 12 C 4.303765 4.940947 4.912254 2.948875 2.613022 13 H 3.914739 4.383490 4.678066 2.613022 2.002156 14 C 5.658405 6.282950 6.241363 4.303765 3.914739 15 H 6.241363 6.957966 6.703761 4.912254 4.678066 16 H 6.282950 6.794858 6.957966 4.940947 4.383490 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 2.708485 2.845902 3.744306 2.272510 3.067328 14 C 3.727598 3.815302 4.569911 2.509019 2.640315 15 H 4.077159 4.203142 4.739981 2.691159 2.432624 16 H 4.569911 4.558767 5.492083 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003467 2.829200 -0.415471 2 1 0 -0.261262 3.387369 -1.289122 3 1 0 0.273670 3.340690 0.484678 4 6 0 -0.003467 1.474434 -0.449031 5 1 0 -0.273670 0.962944 -1.349181 6 6 0 0.377545 0.671089 0.808373 7 1 0 1.431643 0.487303 0.808373 8 1 0 0.112816 1.229257 1.682025 9 6 0 -0.377545 -0.671089 0.808373 10 1 0 -0.112816 -1.229257 1.682025 11 1 0 -1.431643 -0.487303 0.808373 12 6 0 0.003467 -1.474434 -0.449031 13 1 0 0.273670 -0.962944 -1.349181 14 6 0 -0.003467 -2.829200 -0.415471 15 1 0 -0.273670 -3.340690 0.484678 16 1 0 0.261262 -3.387369 -1.289122 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7514172 1.6088562 1.4629124 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1012864513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.64D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.677645829 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17766 -11.17765 -11.16592 -11.16579 -11.16039 Alpha occ. eigenvalues -- -11.16035 -1.09643 -1.03912 -0.97268 -0.85556 Alpha occ. eigenvalues -- -0.78447 -0.74391 -0.64287 -0.64096 -0.61024 Alpha occ. eigenvalues -- -0.58414 -0.54738 -0.53725 -0.51468 -0.46777 Alpha occ. eigenvalues -- -0.46632 -0.35558 -0.35083 Alpha virt. eigenvalues -- 0.17069 0.18448 0.28077 0.30231 0.30297 Alpha virt. eigenvalues -- 0.31588 0.33513 0.34547 0.36144 0.38150 Alpha virt. eigenvalues -- 0.38886 0.41692 0.45241 0.47947 0.54295 Alpha virt. eigenvalues -- 0.54850 0.58783 0.85003 0.93844 0.94411 Alpha virt. eigenvalues -- 0.97243 0.99883 1.00939 1.02346 1.03454 Alpha virt. eigenvalues -- 1.06433 1.09912 1.10324 1.11327 1.12036 Alpha virt. eigenvalues -- 1.19456 1.20283 1.28498 1.32228 1.34594 Alpha virt. eigenvalues -- 1.36502 1.37861 1.38666 1.44028 1.44030 Alpha virt. eigenvalues -- 1.44629 1.52826 1.62722 1.63643 1.66941 Alpha virt. eigenvalues -- 1.75466 1.76918 2.01756 2.05089 2.24759 Alpha virt. eigenvalues -- 2.52875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206050 0.394706 0.400285 0.541371 -0.038142 -0.082277 2 H 0.394706 0.464413 -0.018839 -0.051928 -0.001078 0.002596 3 H 0.400285 -0.018839 0.462818 -0.054292 0.001924 -0.001381 4 C 0.541371 -0.051928 -0.054292 5.310822 0.397435 0.271423 5 H -0.038142 -0.001078 0.001924 0.397435 0.441025 -0.031168 6 C -0.082277 0.002596 -0.001381 0.271423 -0.031168 5.447862 7 H -0.001212 -0.000061 0.000271 -0.047962 0.001158 0.382174 8 H -0.000418 0.000067 0.001521 -0.045519 0.001492 0.394714 9 C 0.002651 -0.000076 0.000017 -0.089054 -0.003955 0.246963 10 H -0.000049 0.000000 0.000000 0.003850 0.000028 -0.039094 11 H 0.000196 -0.000003 0.000008 -0.000425 0.000596 -0.046047 12 C 0.000171 0.000002 -0.000003 -0.005609 0.000052 -0.089054 13 H 0.000108 -0.000003 0.000000 0.000052 0.002286 -0.003955 14 C -0.000001 0.000000 0.000000 0.000171 0.000108 0.002651 15 H 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000017 16 H 0.000000 0.000000 0.000000 0.000002 -0.000003 -0.000076 7 8 9 10 11 12 1 C -0.001212 -0.000418 0.002651 -0.000049 0.000196 0.000171 2 H -0.000061 0.000067 -0.000076 0.000000 -0.000003 0.000002 3 H 0.000271 0.001521 0.000017 0.000000 0.000008 -0.000003 4 C -0.047962 -0.045519 -0.089054 0.003850 -0.000425 -0.005609 5 H 0.001158 0.001492 -0.003955 0.000028 0.000596 0.000052 6 C 0.382174 0.394714 0.246963 -0.039094 -0.046047 -0.089054 7 H 0.494434 -0.021360 -0.046047 -0.001184 0.003395 -0.000425 8 H -0.021360 0.480653 -0.039094 -0.001680 -0.001184 0.003850 9 C -0.046047 -0.039094 5.447862 0.394714 0.382174 0.271423 10 H -0.001184 -0.001680 0.394714 0.480653 -0.021360 -0.045519 11 H 0.003395 -0.001184 0.382174 -0.021360 0.494434 -0.047962 12 C -0.000425 0.003850 0.271423 -0.045519 -0.047962 5.310822 13 H 0.000596 0.000028 -0.031168 0.001492 0.001158 0.397435 14 C 0.000196 -0.000049 -0.082277 -0.000418 -0.001212 0.541371 15 H 0.000008 0.000000 -0.001381 0.001521 0.000271 -0.054292 16 H -0.000003 0.000000 0.002596 0.000067 -0.000061 -0.051928 13 14 15 16 1 C 0.000108 -0.000001 0.000000 0.000000 2 H -0.000003 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000052 0.000171 -0.000003 0.000002 5 H 0.002286 0.000108 0.000000 -0.000003 6 C -0.003955 0.002651 0.000017 -0.000076 7 H 0.000596 0.000196 0.000008 -0.000003 8 H 0.000028 -0.000049 0.000000 0.000000 9 C -0.031168 -0.082277 -0.001381 0.002596 10 H 0.001492 -0.000418 0.001521 0.000067 11 H 0.001158 -0.001212 0.000271 -0.000061 12 C 0.397435 0.541371 -0.054292 -0.051928 13 H 0.441025 -0.038142 0.001924 -0.001078 14 C -0.038142 5.206050 0.400285 0.394706 15 H 0.001924 0.400285 0.462818 -0.018839 16 H -0.001078 0.394706 -0.018839 0.464413 Mulliken charges: 1 1 C -0.423438 2 H 0.210204 3 H 0.207670 4 C -0.230333 5 H 0.228242 6 C -0.455347 7 H 0.236024 8 H 0.226979 9 C -0.455347 10 H 0.226979 11 H 0.236024 12 C -0.230333 13 H 0.228242 14 C -0.423438 15 H 0.207670 16 H 0.210204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005565 4 C -0.002091 6 C 0.007656 9 C 0.007656 12 C -0.002091 14 C -0.005565 Electronic spatial extent (au): = 841.1664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2567 Tot= 0.2567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0470 YY= -38.5644 ZZ= -36.5016 XY= -0.0128 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0093 YY= 0.4733 ZZ= 2.5360 XY= -0.0128 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0135 XYY= 0.0000 XXY= 0.0000 XXZ= 2.0278 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2088 XYZ= 3.8698 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.5747 YYYY= -885.9900 ZZZZ= -156.0354 XXXY= -10.2014 XXXZ= 0.0000 YYYX= -11.0612 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -188.7150 XXZZ= -41.0107 YYZZ= -166.9627 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.2149 N-N= 2.151012864513D+02 E-N=-9.682573681443D+02 KE= 2.311354237715D+02 Symmetry A KE= 1.165648367701D+02 Symmetry B KE= 1.145705870014D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.031705179 0.040114578 -0.018958859 2 1 -0.003380504 -0.004273556 0.001802926 3 1 -0.001826967 -0.004620760 0.001912582 4 6 -0.045422359 -0.034880214 0.024171378 5 1 -0.000258728 0.000624955 0.000067233 6 6 0.027542787 -0.010907879 0.001080217 7 1 -0.005986889 0.002846288 -0.008712996 8 1 -0.008087223 -0.002139585 0.005414465 9 6 0.004182191 -0.015115723 -0.025155080 10 1 -0.001198837 0.009756823 0.001632367 11 1 0.004466300 -0.001598968 0.009866912 12 6 0.014157520 0.060526370 -0.000445696 13 1 -0.000472695 -0.000024978 0.000487816 14 6 -0.019976988 -0.049735067 0.010058787 15 1 0.002282332 0.004247229 -0.002258141 16 1 0.002274881 0.005180485 -0.000963911 ------------------------------------------------------------------- Cartesian Forces: Max 0.060526370 RMS 0.018254650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042989244 RMS 0.009867329 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.10546373D-02 EMin= 2.36824224D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15251289 RMS(Int)= 0.00456084 Iteration 2 RMS(Cart)= 0.00828419 RMS(Int)= 0.00070576 Iteration 3 RMS(Cart)= 0.00001456 RMS(Int)= 0.00070573 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00070573 ClnCor: largest displacement from symmetrization is 3.00D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 R2 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 R3 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R4 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R5 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R6 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R7 2.02201 0.00928 0.00000 0.02360 0.02360 2.04561 R8 2.91018 0.01267 0.00000 0.04136 0.04136 2.95154 R9 2.02201 0.00928 0.00000 0.02360 0.02360 2.04561 R10 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R11 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R12 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R13 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R14 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 R15 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 A1 2.09440 -0.00687 0.00000 -0.03793 -0.03793 2.05646 A2 2.09440 0.00388 0.00000 0.02144 0.02144 2.11584 A3 2.09440 0.00299 0.00000 0.01649 0.01649 2.11088 A4 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A5 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 A6 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A7 1.91063 -0.00314 0.00000 0.01229 0.01065 1.92128 A8 1.91063 -0.01074 0.00000 -0.06281 -0.06258 1.84805 A9 1.91063 0.02235 0.00000 0.10197 0.10127 2.01191 A10 1.91063 0.00192 0.00000 -0.02242 -0.02307 1.88757 A11 1.91063 -0.00695 0.00000 -0.01686 -0.01912 1.89151 A12 1.91063 -0.00345 0.00000 -0.01218 -0.01085 1.89978 A13 1.91063 -0.00345 0.00000 -0.01218 -0.01085 1.89978 A14 1.91063 -0.00695 0.00000 -0.01686 -0.01912 1.89151 A15 1.91063 0.02235 0.00000 0.10197 0.10127 2.01191 A16 1.91063 0.00192 0.00000 -0.02242 -0.02307 1.88757 A17 1.91063 -0.01074 0.00000 -0.06281 -0.06258 1.84805 A18 1.91063 -0.00314 0.00000 0.01229 0.01065 1.92128 A19 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A20 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 A21 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A22 2.09440 0.00299 0.00000 0.01649 0.01649 2.11088 A23 2.09440 0.00388 0.00000 0.02144 0.02144 2.11584 A24 2.09440 -0.00687 0.00000 -0.03793 -0.03793 2.05646 D1 0.00000 -0.00036 0.00000 -0.00856 -0.00857 -0.00857 D2 -3.14159 -0.00011 0.00000 -0.00111 -0.00110 3.14049 D3 -3.14159 -0.00045 0.00000 -0.01060 -0.01061 3.13099 D4 0.00000 -0.00021 0.00000 -0.00315 -0.00314 -0.00314 D5 -1.57080 0.00265 0.00000 0.01676 0.01734 -1.55345 D6 0.52360 -0.00349 0.00000 -0.04163 -0.04075 0.48285 D7 2.61799 -0.00061 0.00000 -0.03257 -0.03401 2.58399 D8 1.57080 0.00289 0.00000 0.02421 0.02478 1.59558 D9 -2.61799 -0.00324 0.00000 -0.03418 -0.03331 -2.65131 D10 -0.52360 -0.00036 0.00000 -0.02511 -0.02656 -0.55016 D11 3.14159 0.00523 0.00000 0.12388 0.12388 -3.01771 D12 -1.04720 0.00121 0.00000 0.07863 0.07855 -0.96865 D13 1.04720 0.00680 0.00000 0.14581 0.14565 1.19285 D14 1.04720 -0.00037 0.00000 0.05670 0.05678 1.10398 D15 3.14159 -0.00438 0.00000 0.01146 0.01145 -3.13014 D16 -1.04720 0.00121 0.00000 0.07863 0.07855 -0.96865 D17 -1.04720 0.00365 0.00000 0.10194 0.10211 -0.94509 D18 1.04720 -0.00037 0.00000 0.05670 0.05678 1.10398 D19 3.14159 0.00523 0.00000 0.12388 0.12388 -3.01771 D20 -0.52360 -0.00036 0.00000 -0.02511 -0.02656 -0.55016 D21 2.61799 -0.00061 0.00000 -0.03257 -0.03401 2.58399 D22 -2.61799 -0.00324 0.00000 -0.03418 -0.03331 -2.65131 D23 0.52360 -0.00349 0.00000 -0.04163 -0.04075 0.48285 D24 1.57080 0.00289 0.00000 0.02421 0.02478 1.59558 D25 -1.57080 0.00265 0.00000 0.01676 0.01734 -1.55345 D26 0.00000 -0.00021 0.00000 -0.00315 -0.00314 -0.00314 D27 -3.14159 -0.00011 0.00000 -0.00111 -0.00110 3.14049 D28 -3.14159 -0.00045 0.00000 -0.01060 -0.01061 3.13099 D29 0.00000 -0.00036 0.00000 -0.00856 -0.00857 -0.00857 Item Value Threshold Converged? Maximum Force 0.042989 0.000450 NO RMS Force 0.009867 0.000300 NO Maximum Displacement 0.436827 0.001800 NO RMS Displacement 0.147551 0.001200 NO Predicted change in Energy=-1.217080D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.996555 -0.164736 0.280471 2 1 0 -4.570883 -1.149564 0.278428 3 1 0 -5.982429 -0.046120 0.686642 4 6 0 -4.333441 0.865373 -0.196325 5 1 0 -3.349086 0.706684 -0.583479 6 6 0 -4.898409 2.285650 -0.216072 7 1 0 -5.448410 2.454913 -1.135452 8 1 0 -5.596881 2.338187 0.609250 9 6 0 -3.842591 3.425573 -0.056948 10 1 0 -4.360686 4.370971 0.040936 11 1 0 -3.284731 3.249863 0.856468 12 6 0 -2.882246 3.594655 -1.234196 13 1 0 -2.614059 2.725900 -1.797548 14 6 0 -2.379178 4.756048 -1.589539 15 1 0 -2.630795 5.652531 -1.056625 16 1 0 -1.706400 4.839831 -2.421068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072888 0.000000 3 H 1.072842 1.837577 0.000000 4 C 1.314602 2.083685 2.080772 0.000000 5 H 2.054248 2.383553 3.019009 1.069591 0.000000 6 C 2.502115 3.486044 2.725279 1.528648 2.242436 7 H 3.011905 3.970059 3.140122 2.156792 2.787138 8 H 2.594824 3.650552 2.416518 2.101051 3.022745 9 C 3.786265 4.644865 4.145418 2.610552 2.813030 10 H 4.586321 5.529638 4.749493 3.513723 3.852302 11 H 3.862849 4.619879 4.262619 2.809619 2.923243 12 C 4.571383 5.258055 5.153251 3.260694 2.996957 13 H 4.283717 4.812282 5.020081 2.996957 2.468089 14 C 5.878921 6.570322 6.420688 4.571383 4.283717 15 H 6.420688 7.198250 6.837182 5.153251 5.020081 16 H 6.570322 7.166966 7.198250 5.258055 4.812282 6 7 8 9 10 6 C 0.000000 7 H 1.084625 0.000000 8 H 1.082488 1.754894 0.000000 9 C 1.561889 2.164256 2.168816 0.000000 10 H 2.168816 2.497661 2.446092 1.082488 0.000000 11 H 2.164256 3.046506 2.497661 1.084625 1.754894 12 C 2.610552 2.809619 3.513723 1.528648 2.101051 13 H 2.813030 2.923243 3.852302 2.242436 3.022745 14 C 3.786265 3.862849 4.586321 2.502115 2.594824 15 H 4.145418 4.262619 4.749493 2.725279 2.416518 16 H 4.644865 4.619879 5.529638 3.486044 3.650552 11 12 13 14 15 11 H 0.000000 12 C 2.156792 0.000000 13 H 2.787138 1.069591 0.000000 14 C 3.011905 1.314602 2.054248 0.000000 15 H 3.140122 2.080772 3.019009 1.072842 0.000000 16 H 3.970059 2.083685 2.383553 1.072888 1.837577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000275 2.939461 -0.322639 2 1 0 -0.265380 3.573643 -1.146246 3 1 0 0.265383 3.408274 0.605220 4 6 0 -0.000275 1.630347 -0.442640 5 1 0 -0.280245 1.201802 -1.381783 6 6 0 0.371799 0.686760 0.701025 7 1 0 1.439751 0.497408 0.695133 8 1 0 0.128262 1.216302 1.613196 9 6 0 -0.371799 -0.686760 0.701025 10 1 0 -0.128262 -1.216302 1.613196 11 1 0 -1.439751 -0.497408 0.695133 12 6 0 0.000275 -1.630347 -0.442640 13 1 0 0.280245 -1.201802 -1.381783 14 6 0 -0.000275 -2.939461 -0.322639 15 1 0 -0.265383 -3.408274 0.605220 16 1 0 0.265380 -3.573643 -1.146246 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5528769 1.4606259 1.3635788 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0302414112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.85D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\15hexadiene_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000135 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.685714802 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001249888 0.000831923 0.000059689 2 1 -0.002112249 -0.000918063 0.000602831 3 1 -0.001371141 -0.002930476 0.001405134 4 6 -0.000580599 0.008272103 0.000141668 5 1 0.004204370 0.002203875 -0.003628467 6 6 0.006971114 -0.001439698 -0.000829935 7 1 -0.000209083 -0.000927838 -0.001043661 8 1 -0.002758578 0.005327979 -0.000862846 9 6 0.000839372 -0.004967146 -0.005097142 10 1 -0.002999550 -0.000604659 0.005232467 11 1 0.001404422 -0.000052684 0.000136564 12 6 -0.006066324 -0.002819716 0.004902425 13 1 0.000376024 -0.005961114 0.000152582 14 6 -0.000785472 -0.001212878 -0.000412117 15 1 0.001341248 0.002954996 -0.001382450 16 1 0.000496556 0.002243396 0.000623256 ------------------------------------------------------------------- Cartesian Forces: Max 0.008272103 RMS 0.002992669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010827476 RMS 0.003501912 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= -8.07D-03 DEPred=-1.22D-02 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D-01 1.1763D+00 Trust test= 6.63D-01 RLast= 3.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00263 0.01219 0.01221 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03706 Eigenvalues --- 0.03932 0.05271 0.05317 0.09606 0.09707 Eigenvalues --- 0.13027 0.13363 0.14892 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.20805 0.22000 Eigenvalues --- 0.22056 0.25563 0.27973 0.28519 0.31503 Eigenvalues --- 0.36278 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37979 Eigenvalues --- 0.53930 0.55214 RFO step: Lambda=-3.06057710D-03 EMin= 2.35590964D-03 Quartic linear search produced a step of -0.16356. Iteration 1 RMS(Cart)= 0.08146967 RMS(Int)= 0.00244911 Iteration 2 RMS(Cart)= 0.00336228 RMS(Int)= 0.00006437 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00006432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006432 ClnCor: largest displacement from symmetrization is 6.38D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 R2 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 R3 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R4 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R5 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R6 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R7 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R8 2.95154 -0.01083 -0.00677 -0.01900 -0.02577 2.92577 R9 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R10 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R11 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R12 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R13 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R14 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 R15 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 A1 2.05646 -0.00374 0.00620 -0.03015 -0.02395 2.03252 A2 2.11584 0.00100 -0.00351 0.01137 0.00786 2.12370 A3 2.11088 0.00274 -0.00270 0.01878 0.01608 2.12697 A4 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A5 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A6 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A7 1.92128 0.00132 -0.00174 -0.00562 -0.00731 1.91398 A8 1.84805 0.00770 0.01024 0.03474 0.04501 1.89306 A9 2.01191 -0.01045 -0.01656 -0.00983 -0.02633 1.98558 A10 1.88757 -0.00206 0.00377 -0.01201 -0.00818 1.87939 A11 1.89151 0.00430 0.00313 0.00048 0.00372 1.89524 A12 1.89978 -0.00054 0.00178 -0.00787 -0.00605 1.89373 A13 1.89978 -0.00054 0.00178 -0.00787 -0.00605 1.89373 A14 1.89151 0.00430 0.00313 0.00048 0.00372 1.89524 A15 2.01191 -0.01045 -0.01656 -0.00983 -0.02633 1.98558 A16 1.88757 -0.00206 0.00377 -0.01201 -0.00818 1.87939 A17 1.84805 0.00770 0.01024 0.03474 0.04501 1.89306 A18 1.92128 0.00132 -0.00174 -0.00562 -0.00731 1.91398 A19 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A20 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A21 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A22 2.11088 0.00274 -0.00270 0.01878 0.01608 2.12697 A23 2.11584 0.00100 -0.00351 0.01137 0.00786 2.12370 A24 2.05646 -0.00374 0.00620 -0.03015 -0.02395 2.03252 D1 -0.00857 -0.00019 0.00140 -0.00165 -0.00014 -0.00870 D2 3.14049 -0.00057 0.00018 -0.02192 -0.02186 3.11864 D3 3.13099 -0.00002 0.00173 0.00251 0.00436 3.13535 D4 -0.00314 -0.00040 0.00051 -0.01776 -0.01736 -0.02050 D5 -1.55345 -0.00159 -0.00284 -0.09306 -0.09601 -1.64947 D6 0.48285 0.00090 0.00667 -0.09084 -0.08426 0.39859 D7 2.58399 -0.00062 0.00556 -0.08192 -0.07640 2.50759 D8 1.59558 -0.00200 -0.00405 -0.11339 -0.11740 1.47818 D9 -2.65131 0.00049 0.00545 -0.11117 -0.10565 -2.75695 D10 -0.55016 -0.00103 0.00434 -0.10225 -0.09778 -0.64795 D11 -3.01771 -0.00056 -0.02026 0.02187 0.00163 -3.01609 D12 -0.96865 -0.00092 -0.01285 0.00349 -0.00937 -0.97801 D13 1.19285 -0.00326 -0.02382 -0.01058 -0.03438 1.15846 D14 1.10398 0.00179 -0.00929 0.03594 0.02664 1.13062 D15 -3.13014 0.00143 -0.00187 0.01756 0.01565 -3.11449 D16 -0.96865 -0.00092 -0.01285 0.00349 -0.00937 -0.97801 D17 -0.94509 0.00215 -0.01670 0.05433 0.03764 -0.90745 D18 1.10398 0.00179 -0.00929 0.03594 0.02664 1.13062 D19 -3.01771 -0.00056 -0.02026 0.02187 0.00163 -3.01609 D20 -0.55016 -0.00103 0.00434 -0.10225 -0.09778 -0.64795 D21 2.58399 -0.00062 0.00556 -0.08192 -0.07640 2.50759 D22 -2.65131 0.00049 0.00545 -0.11117 -0.10565 -2.75695 D23 0.48285 0.00090 0.00667 -0.09084 -0.08426 0.39859 D24 1.59558 -0.00200 -0.00405 -0.11339 -0.11740 1.47818 D25 -1.55345 -0.00159 -0.00284 -0.09306 -0.09601 -1.64947 D26 -0.00314 -0.00040 0.00051 -0.01776 -0.01736 -0.02050 D27 3.14049 -0.00057 0.00018 -0.02192 -0.02186 3.11864 D28 3.13099 -0.00002 0.00173 0.00251 0.00436 3.13535 D29 -0.00857 -0.00019 0.00140 -0.00165 -0.00014 -0.00870 Item Value Threshold Converged? Maximum Force 0.010827 0.000450 NO RMS Force 0.003502 0.000300 NO Maximum Displacement 0.261017 0.001800 NO RMS Displacement 0.082672 0.001200 NO Predicted change in Energy=-2.119101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.946264 -0.135763 0.266045 2 1 0 -4.511602 -1.115603 0.212137 3 1 0 -5.900142 -0.061324 0.756017 4 6 0 -4.344577 0.914179 -0.242394 5 1 0 -3.388239 0.789994 -0.717903 6 6 0 -4.921146 2.317557 -0.222631 7 1 0 -5.449499 2.509259 -1.153696 8 1 0 -5.643418 2.381240 0.585550 9 6 0 -3.858927 3.425717 -0.020737 10 1 0 -4.370951 4.374513 0.107742 11 1 0 -3.311946 3.218734 0.896191 12 6 0 -2.885527 3.557675 -1.177186 13 1 0 -2.579781 2.646589 -1.659423 14 6 0 -2.396141 4.699736 -1.600405 15 1 0 -2.675628 5.637011 -1.154423 16 1 0 -1.692993 4.746244 -2.409936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073276 0.000000 3 H 1.074940 1.826294 0.000000 4 C 1.312599 2.086746 2.090027 0.000000 5 H 2.062188 2.399629 3.034277 1.075226 0.000000 6 C 2.501643 3.484729 2.752319 1.517331 2.220033 7 H 3.043855 3.985571 3.233880 2.143736 2.719297 8 H 2.631238 3.694368 2.461927 2.127146 3.052357 9 C 3.734794 4.593887 4.114530 2.567647 2.766698 10 H 4.549575 5.492909 4.736594 3.478103 3.807386 11 H 3.784274 4.549020 4.180572 2.770140 2.917173 12 C 4.468896 5.139442 5.091397 3.160812 2.850213 13 H 4.129061 4.624798 4.918529 2.850213 2.233161 14 C 5.776574 6.448150 6.363838 4.468896 4.129061 15 H 6.363838 7.129942 6.820431 5.091397 4.918529 16 H 6.448150 7.012922 7.129942 5.139442 4.624798 6 7 8 9 10 6 C 0.000000 7 H 1.087560 0.000000 8 H 1.085767 1.754699 0.000000 9 C 1.548253 2.157175 2.154745 0.000000 10 H 2.154745 2.496729 2.412594 1.085767 0.000000 11 H 2.157175 3.045410 2.496729 1.087560 1.754699 12 C 2.567647 2.770140 3.478103 1.517331 2.127146 13 H 2.766698 2.917173 3.807386 2.220033 3.052357 14 C 3.734794 3.784274 4.549575 2.501643 2.631238 15 H 4.114530 4.180572 4.736594 2.752319 2.461927 16 H 4.593887 4.549020 5.492909 3.484729 3.694368 11 12 13 14 15 11 H 0.000000 12 C 2.143736 0.000000 13 H 2.719297 1.075226 0.000000 14 C 3.043855 1.312599 2.062188 0.000000 15 H 3.233880 2.090027 3.034277 1.074940 0.000000 16 H 3.985571 2.086746 2.399629 1.073276 1.826294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034717 2.888078 -0.350915 2 1 0 -0.267658 3.496231 -1.204033 3 1 0 0.140477 3.407321 0.573851 4 6 0 0.034717 1.580025 -0.435116 5 1 0 -0.154457 1.105846 -1.381414 6 6 0 0.387152 0.670362 0.727036 7 1 0 1.453105 0.455101 0.713068 8 1 0 0.168658 1.194448 1.652499 9 6 0 -0.387152 -0.670362 0.727036 10 1 0 -0.168658 -1.194448 1.652499 11 1 0 -1.453105 -0.455101 0.713068 12 6 0 -0.034717 -1.580025 -0.435116 13 1 0 0.154457 -1.105846 -1.381414 14 6 0 0.034717 -2.888078 -0.350915 15 1 0 -0.140477 -3.407321 0.573851 16 1 0 0.267658 -3.496231 -1.204033 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9639237 1.5181858 1.4080438 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4725151216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\15hexadiene_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001939 Ang= -0.22 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.688160916 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001600117 -0.003704371 0.002452196 2 1 -0.000224502 -0.000218845 0.000442156 3 1 0.000096523 -0.000441920 0.000042814 4 6 0.001590916 0.005585163 -0.001654290 5 1 -0.000386028 0.000183866 -0.000928053 6 6 -0.000026594 -0.000665757 -0.000308652 7 1 0.000801350 -0.000374067 0.000268586 8 1 -0.000785959 0.000387130 -0.001830989 9 6 0.000696962 0.000115862 -0.000200065 10 1 0.001040279 -0.000595746 0.001637996 11 1 0.000002986 -0.000285720 -0.000878966 12 6 -0.003134131 -0.004319283 0.002825376 13 1 0.000534922 -0.000306003 0.000815063 14 6 0.001224490 0.004012494 -0.002167146 15 1 0.000282830 0.000130741 -0.000330691 16 1 -0.000113928 0.000496455 -0.000185334 ------------------------------------------------------------------- Cartesian Forces: Max 0.005585163 RMS 0.001655995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005421521 RMS 0.001123009 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.45D-03 DEPred=-2.12D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 8.4853D-01 1.0857D+00 Trust test= 1.15D+00 RLast= 3.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00237 0.00262 0.01240 0.01266 Eigenvalues --- 0.02680 0.02681 0.02681 0.02711 0.03849 Eigenvalues --- 0.04049 0.05311 0.05368 0.09353 0.09620 Eigenvalues --- 0.12878 0.13490 0.15082 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16136 0.20586 0.22000 Eigenvalues --- 0.22009 0.24735 0.27621 0.28519 0.31707 Eigenvalues --- 0.37146 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37265 0.38519 Eigenvalues --- 0.53930 0.55325 RFO step: Lambda=-1.80248616D-03 EMin= 1.83996863D-03 Quartic linear search produced a step of 0.34144. Iteration 1 RMS(Cart)= 0.11146349 RMS(Int)= 0.00392050 Iteration 2 RMS(Cart)= 0.00618756 RMS(Int)= 0.00005045 Iteration 3 RMS(Cart)= 0.00001375 RMS(Int)= 0.00004946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004946 ClnCor: largest displacement from symmetrization is 2.71D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 R2 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 R3 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R4 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R5 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R6 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R7 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R8 2.92577 0.00003 -0.00880 0.00261 -0.00619 2.91958 R9 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R10 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R11 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R12 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R13 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R14 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 R15 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 A1 2.03252 -0.00062 -0.00818 -0.00182 -0.01001 2.02251 A2 2.12370 0.00034 0.00268 0.00159 0.00426 2.12796 A3 2.12697 0.00028 0.00549 0.00026 0.00574 2.13270 A4 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A5 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A6 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A7 1.91398 0.00037 -0.00250 0.00183 -0.00075 1.91323 A8 1.89306 0.00070 0.01537 0.00047 0.01588 1.90894 A9 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A10 1.87939 -0.00061 -0.00279 -0.00519 -0.00800 1.87139 A11 1.89524 0.00075 0.00127 0.00467 0.00582 1.90106 A12 1.89373 0.00051 -0.00207 0.00435 0.00242 1.89615 A13 1.89373 0.00051 -0.00207 0.00435 0.00242 1.89615 A14 1.89524 0.00075 0.00127 0.00467 0.00582 1.90106 A15 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A16 1.87939 -0.00061 -0.00279 -0.00519 -0.00800 1.87139 A17 1.89306 0.00070 0.01537 0.00047 0.01588 1.90894 A18 1.91398 0.00037 -0.00250 0.00183 -0.00075 1.91323 A19 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A20 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A21 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A22 2.12697 0.00028 0.00549 0.00026 0.00574 2.13270 A23 2.12370 0.00034 0.00268 0.00159 0.00426 2.12796 A24 2.03252 -0.00062 -0.00818 -0.00182 -0.01001 2.02251 D1 -0.00870 0.00013 -0.00005 0.00107 0.00104 -0.00766 D2 3.11864 0.00030 -0.00746 0.02048 0.01300 3.13164 D3 3.13535 -0.00010 0.00149 -0.00914 -0.00764 3.12771 D4 -0.02050 0.00008 -0.00593 0.01027 0.00432 -0.01617 D5 -1.64947 -0.00068 -0.03278 -0.15509 -0.18785 -1.83731 D6 0.39859 -0.00080 -0.02877 -0.16002 -0.18873 0.20985 D7 2.50759 -0.00075 -0.02608 -0.15819 -0.18439 2.32320 D8 1.47818 -0.00050 -0.04009 -0.13608 -0.17613 1.30205 D9 -2.75695 -0.00062 -0.03607 -0.14102 -0.17701 -2.93397 D10 -0.64795 -0.00057 -0.03339 -0.13919 -0.17267 -0.82062 D11 -3.01609 0.00038 0.00056 0.11619 0.11674 -2.89934 D12 -0.97801 0.00035 -0.00320 0.11494 0.11173 -0.86628 D13 1.15846 0.00023 -0.01174 0.11653 0.10478 1.26324 D14 1.13062 0.00050 0.00910 0.11460 0.12370 1.25432 D15 -3.11449 0.00047 0.00534 0.11335 0.11869 -2.99580 D16 -0.97801 0.00035 -0.00320 0.11494 0.11173 -0.86628 D17 -0.90745 0.00053 0.01285 0.11585 0.12871 -0.77874 D18 1.13062 0.00050 0.00910 0.11460 0.12370 1.25432 D19 -3.01609 0.00038 0.00056 0.11619 0.11674 -2.89934 D20 -0.64795 -0.00057 -0.03339 -0.13919 -0.17267 -0.82062 D21 2.50759 -0.00075 -0.02608 -0.15819 -0.18439 2.32320 D22 -2.75695 -0.00062 -0.03607 -0.14102 -0.17701 -2.93397 D23 0.39859 -0.00080 -0.02877 -0.16002 -0.18873 0.20985 D24 1.47818 -0.00050 -0.04009 -0.13608 -0.17613 1.30205 D25 -1.64947 -0.00068 -0.03278 -0.15509 -0.18785 -1.83731 D26 -0.02050 0.00008 -0.00593 0.01027 0.00432 -0.01617 D27 3.11864 0.00030 -0.00746 0.02048 0.01300 3.13164 D28 3.13535 -0.00010 0.00149 -0.00914 -0.00764 3.12771 D29 -0.00870 0.00013 -0.00005 0.00107 0.00104 -0.00766 Item Value Threshold Converged? Maximum Force 0.005422 0.000450 NO RMS Force 0.001123 0.000300 NO Maximum Displacement 0.287063 0.001800 NO RMS Displacement 0.112116 0.001200 NO Predicted change in Energy=-1.577676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.959568 -0.105786 0.322699 2 1 0 -4.552387 -1.098552 0.290691 3 1 0 -5.864470 0.012261 0.891374 4 6 0 -4.379525 0.906027 -0.292924 5 1 0 -3.467103 0.736941 -0.838867 6 6 0 -4.906178 2.322653 -0.297742 7 1 0 -5.346484 2.545063 -1.266362 8 1 0 -5.694046 2.416301 0.442439 9 6 0 -3.813606 3.371168 0.008622 10 1 0 -4.294342 4.318139 0.231136 11 1 0 -3.273421 3.066827 0.901448 12 6 0 -2.841611 3.558471 -1.133462 13 1 0 -2.450712 2.658459 -1.576558 14 6 0 -2.454776 4.728770 -1.602467 15 1 0 -2.824613 5.656375 -1.203791 16 1 0 -1.753938 4.812642 -2.411291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073501 0.000000 3 H 1.075255 1.821067 0.000000 4 C 1.318790 2.094952 2.099152 0.000000 5 H 2.070477 2.413043 3.044054 1.076642 0.000000 6 C 2.507012 3.489421 2.769518 1.511362 2.208672 7 H 3.114774 4.041155 3.367376 2.137529 2.642751 8 H 2.629585 3.698730 2.451529 2.132991 3.069409 9 C 3.674381 4.539135 4.033305 2.547177 2.788809 10 H 4.474598 5.423161 4.630530 3.453173 3.828082 11 H 3.639164 4.399904 4.005498 2.705374 2.914546 12 C 4.475815 5.161668 5.080673 3.179173 2.905005 13 H 4.188387 4.692418 4.974615 2.905005 2.295533 14 C 5.775220 6.476240 6.331722 4.475815 4.188387 15 H 6.331722 7.130759 6.744366 5.080673 4.974615 16 H 6.476240 7.076314 7.130759 5.161668 4.692418 6 7 8 9 10 6 C 0.000000 7 H 1.086997 0.000000 8 H 1.085069 1.748537 0.000000 9 C 1.544977 2.158181 2.153142 0.000000 10 H 2.153142 2.548196 2.370825 1.085069 0.000000 11 H 2.158181 3.044541 2.548196 1.086997 1.748537 12 C 2.547177 2.705374 3.453173 1.511362 2.132991 13 H 2.788809 2.914546 3.828082 2.208672 3.069409 14 C 3.674381 3.639164 4.474598 2.507012 2.629585 15 H 4.033305 4.005498 4.630530 2.769518 2.451529 16 H 4.539135 4.399904 5.423161 3.489421 3.698730 11 12 13 14 15 11 H 0.000000 12 C 2.137529 0.000000 13 H 2.642751 1.076642 0.000000 14 C 3.114774 1.318790 2.070477 0.000000 15 H 3.367376 2.099152 3.044054 1.075255 0.000000 16 H 4.041155 2.094952 2.413043 1.073501 1.821067 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087388 2.886288 -0.297412 2 1 0 -0.325254 3.523175 -1.128194 3 1 0 -0.006415 3.372177 0.658375 4 6 0 0.087388 1.587183 -0.442278 5 1 0 -0.017494 1.147633 -1.419495 6 6 0 0.435247 0.638199 0.681394 7 1 0 1.481106 0.351613 0.606506 8 1 0 0.308223 1.144640 1.632582 9 6 0 -0.435247 -0.638199 0.681394 10 1 0 -0.308223 -1.144640 1.632582 11 1 0 -1.481106 -0.351613 0.606506 12 6 0 -0.087388 -1.587183 -0.442278 13 1 0 0.017494 -1.147633 -1.419495 14 6 0 0.087388 -2.886288 -0.297412 15 1 0 0.006415 -3.372177 0.658375 16 1 0 0.325254 -3.523175 -1.128194 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2442756 1.5158499 1.4225591 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7058258361 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.96D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\15hexadiene_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001746 Ang= -0.20 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.689752698 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001756125 0.001911157 -0.000090181 2 1 0.000551914 0.000248788 -0.000293566 3 1 0.000130259 0.000766561 -0.000811109 4 6 -0.001458390 -0.002579132 0.001822456 5 1 -0.001243893 -0.000502876 -0.000626531 6 6 -0.002944899 -0.001629423 0.000088551 7 1 0.001022642 0.000522492 -0.000063140 8 1 -0.000288337 -0.001342282 -0.000471838 9 6 0.001454731 0.002851789 0.001042280 10 1 0.001329612 0.000488138 -0.000318346 11 1 -0.000451689 -0.000990837 -0.000370134 12 6 0.000812916 0.003108606 -0.001332631 13 1 0.000927325 0.000762552 0.000866762 14 6 -0.001527675 -0.002098551 -0.000083180 15 1 -0.000026221 -0.000851902 0.000732158 16 1 -0.000044420 -0.000665079 -0.000091552 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108606 RMS 0.001250304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003875503 RMS 0.000934295 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.59D-03 DEPred=-1.58D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-01 DXNew= 1.4270D+00 2.1666D+00 Trust test= 1.01D+00 RLast= 7.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00237 0.00412 0.01248 0.01296 Eigenvalues --- 0.02681 0.02681 0.02696 0.02722 0.03916 Eigenvalues --- 0.04109 0.05317 0.05495 0.09230 0.09478 Eigenvalues --- 0.12798 0.13490 0.15653 0.16000 0.16000 Eigenvalues --- 0.16000 0.16026 0.16168 0.20473 0.21971 Eigenvalues --- 0.22000 0.24436 0.27471 0.28519 0.32899 Eigenvalues --- 0.37079 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37268 0.38897 Eigenvalues --- 0.53930 0.65070 RFO step: Lambda=-1.41527428D-03 EMin= 9.22290936D-04 Quartic linear search produced a step of 0.55786. Iteration 1 RMS(Cart)= 0.11776470 RMS(Int)= 0.02584385 Iteration 2 RMS(Cart)= 0.03861270 RMS(Int)= 0.00068192 Iteration 3 RMS(Cart)= 0.00104136 RMS(Int)= 0.00001760 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001760 ClnCor: largest displacement from symmetrization is 6.15D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 R2 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 R3 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R4 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R5 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R6 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R7 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R8 2.91958 0.00361 -0.00345 0.01362 0.01017 2.92975 R9 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R10 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R11 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R12 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R13 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R14 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 R15 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 A1 2.02251 0.00108 -0.00558 0.00152 -0.00408 2.01843 A2 2.12796 -0.00027 0.00238 0.00075 0.00311 2.13107 A3 2.13270 -0.00080 0.00320 -0.00220 0.00099 2.13369 A4 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A5 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A6 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A7 1.91323 0.00031 -0.00042 -0.00013 -0.00059 1.91263 A8 1.90894 -0.00092 0.00886 -0.00430 0.00459 1.91353 A9 1.97041 0.00020 -0.00846 0.00113 -0.00734 1.96307 A10 1.87139 0.00019 -0.00447 0.00122 -0.00323 1.86815 A11 1.90106 -0.00068 0.00325 -0.00714 -0.00393 1.89713 A12 1.89615 0.00092 0.00135 0.00930 0.01069 1.90684 A13 1.89615 0.00092 0.00135 0.00930 0.01069 1.90684 A14 1.90106 -0.00068 0.00325 -0.00714 -0.00393 1.89713 A15 1.97041 0.00020 -0.00846 0.00113 -0.00734 1.96307 A16 1.87139 0.00019 -0.00447 0.00122 -0.00323 1.86815 A17 1.90894 -0.00092 0.00886 -0.00430 0.00459 1.91353 A18 1.91323 0.00031 -0.00042 -0.00013 -0.00059 1.91263 A19 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A20 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A21 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A22 2.13270 -0.00080 0.00320 -0.00220 0.00099 2.13369 A23 2.12796 -0.00027 0.00238 0.00075 0.00311 2.13107 A24 2.02251 0.00108 -0.00558 0.00152 -0.00408 2.01843 D1 -0.00766 0.00013 0.00058 0.00724 0.00781 0.00015 D2 3.13164 0.00005 0.00725 -0.00254 0.00472 3.13636 D3 3.12771 0.00042 -0.00426 0.02039 0.01612 -3.13935 D4 -0.01617 0.00035 0.00241 0.01061 0.01303 -0.00315 D5 -1.83731 -0.00064 -0.10479 -0.15529 -0.26006 -2.09738 D6 0.20985 -0.00077 -0.10529 -0.15638 -0.26165 -0.05179 D7 2.32320 -0.00013 -0.10286 -0.14682 -0.24970 2.07350 D8 1.30205 -0.00072 -0.09825 -0.16480 -0.26305 1.03900 D9 -2.93397 -0.00085 -0.09875 -0.16589 -0.26463 3.08459 D10 -0.82062 -0.00020 -0.09633 -0.15633 -0.25269 -1.07331 D11 -2.89934 -0.00017 0.06513 -0.05508 0.01006 -2.88928 D12 -0.86628 0.00019 0.06233 -0.05241 0.00992 -0.85636 D13 1.26324 0.00023 0.05845 -0.05690 0.00157 1.26481 D14 1.25432 -0.00021 0.06901 -0.05058 0.01841 1.27274 D15 -2.99580 0.00015 0.06621 -0.04791 0.01828 -2.97752 D16 -0.86628 0.00019 0.06233 -0.05241 0.00992 -0.85636 D17 -0.77874 -0.00057 0.07180 -0.05326 0.01855 -0.76019 D18 1.25432 -0.00021 0.06901 -0.05058 0.01841 1.27274 D19 -2.89934 -0.00017 0.06513 -0.05508 0.01006 -2.88928 D20 -0.82062 -0.00020 -0.09633 -0.15633 -0.25269 -1.07331 D21 2.32320 -0.00013 -0.10286 -0.14682 -0.24970 2.07350 D22 -2.93397 -0.00085 -0.09875 -0.16589 -0.26463 3.08459 D23 0.20985 -0.00077 -0.10529 -0.15638 -0.26165 -0.05179 D24 1.30205 -0.00072 -0.09825 -0.16480 -0.26305 1.03900 D25 -1.83731 -0.00064 -0.10479 -0.15529 -0.26006 -2.09738 D26 -0.01617 0.00035 0.00241 0.01061 0.01303 -0.00315 D27 3.13164 0.00005 0.00725 -0.00254 0.00472 3.13636 D28 3.12771 0.00042 -0.00426 0.02039 0.01612 -3.13935 D29 -0.00766 0.00013 0.00058 0.00724 0.00781 0.00015 Item Value Threshold Converged? Maximum Force 0.003876 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.498856 0.001800 NO RMS Displacement 0.153736 0.001200 NO Predicted change in Energy=-1.376166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.911108 -0.054747 0.345325 2 1 0 -4.535454 -1.057827 0.268501 3 1 0 -5.695744 0.094490 1.065095 4 6 0 -4.442346 0.925679 -0.395218 5 1 0 -3.656511 0.720279 -1.102850 6 6 0 -4.920273 2.352319 -0.350120 7 1 0 -5.298861 2.641073 -1.327955 8 1 0 -5.746341 2.438400 0.348890 9 6 0 -3.798339 3.340540 0.060111 10 1 0 -4.241541 4.295625 0.324301 11 1 0 -3.307162 2.959430 0.952507 12 6 0 -2.779958 3.539777 -1.030282 13 1 0 -2.239437 2.657183 -1.329169 14 6 0 -2.512643 4.685448 -1.617954 15 1 0 -3.020515 5.596438 -1.356890 16 1 0 -1.770546 4.771650 -2.389348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073865 0.000000 3 H 1.075171 1.818974 0.000000 4 C 1.315058 2.093678 2.096281 0.000000 5 H 2.066856 2.411391 3.041393 1.077251 0.000000 6 C 2.505533 3.487101 2.775244 1.505241 2.197101 7 H 3.196509 4.100406 3.517001 2.132181 2.537210 8 H 2.629336 3.700853 2.451413 2.131297 3.070322 9 C 3.584352 4.464571 3.891912 2.540399 2.870255 10 H 4.401648 5.361804 4.506996 3.451749 3.893857 11 H 3.467936 4.256162 3.731740 2.690939 3.059467 12 C 4.399398 5.089849 4.976184 3.162333 2.953503 13 H 4.158885 4.650327 4.924018 2.953503 2.410584 14 C 5.663616 6.374612 6.197401 4.399398 4.158885 15 H 6.197401 7.015424 6.579840 4.976184 4.924018 16 H 6.374612 6.977942 7.015424 5.089849 4.650327 6 7 8 9 10 6 C 0.000000 7 H 1.087598 0.000000 8 H 1.085547 1.747319 0.000000 9 C 1.550357 2.160451 2.166093 0.000000 10 H 2.166093 2.566207 2.390463 1.085547 0.000000 11 H 2.160451 3.044458 2.566207 1.087598 1.747319 12 C 2.540399 2.690939 3.451749 1.505241 2.131297 13 H 2.870255 3.059467 3.893857 2.197101 3.070322 14 C 3.584352 3.467936 4.401648 2.505533 2.629336 15 H 3.891912 3.731740 4.506996 2.775244 2.451413 16 H 4.464571 4.256162 5.361804 3.487101 3.700853 11 12 13 14 15 11 H 0.000000 12 C 2.132181 0.000000 13 H 2.537210 1.077251 0.000000 14 C 3.196509 1.315058 2.066856 0.000000 15 H 3.517001 2.096281 3.041393 1.075171 0.000000 16 H 4.100406 2.093678 2.411391 1.073865 1.818974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608933 2.765563 -0.291892 2 1 0 0.600346 3.436932 -1.129970 3 1 0 0.619414 3.231083 0.677218 4 6 0 0.608933 1.459208 -0.442935 5 1 0 0.600200 1.045222 -1.437423 6 6 0 0.626979 0.455850 0.678983 7 1 0 1.512756 -0.169564 0.594565 8 1 0 0.692914 0.973883 1.630669 9 6 0 -0.626979 -0.455850 0.678983 10 1 0 -0.692914 -0.973883 1.630669 11 1 0 -1.512756 0.169564 0.594565 12 6 0 -0.608933 -1.459208 -0.442935 13 1 0 -0.600200 -1.045222 -1.437423 14 6 0 -0.608933 -2.765563 -0.291892 15 1 0 -0.619414 -3.231083 0.677218 16 1 0 -0.600346 -3.436932 -1.129970 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4742267 1.5611887 1.4744198 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5549619573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.10D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\15hexadiene_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990958 0.000000 0.000000 0.134175 Ang= 15.42 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.690939090 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001308028 -0.001642052 0.002419908 2 1 0.000813861 0.000622963 -0.000482123 3 1 -0.000077293 0.001016798 -0.000600248 4 6 0.002405928 -0.001593831 -0.003100794 5 1 -0.000675050 -0.000360460 0.000363063 6 6 -0.004823831 0.000956122 -0.000408014 7 1 0.001188706 0.000353121 0.000787127 8 1 0.001107164 -0.000690646 0.000663955 9 6 0.000111419 0.002909411 0.003984082 10 1 -0.000066722 -0.000162815 -0.001453505 11 1 -0.000920356 -0.000573245 -0.000990768 12 6 0.002989444 -0.002831925 -0.000993547 13 1 0.000092605 0.000838232 0.000078932 14 6 -0.000290597 0.002953385 -0.001206773 15 1 -0.000328138 -0.000684229 0.000907914 16 1 -0.000219113 -0.001110827 0.000030792 ------------------------------------------------------------------- Cartesian Forces: Max 0.004823831 RMS 0.001584539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002264490 RMS 0.000815190 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= -1.19D-03 DEPred=-1.38D-03 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 8.98D-01 DXNew= 2.4000D+00 2.6954D+00 Trust test= 8.62D-01 RLast= 8.98D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00136 0.00237 0.00441 0.01253 0.01319 Eigenvalues --- 0.02666 0.02681 0.02681 0.02719 0.03948 Eigenvalues --- 0.04153 0.05315 0.05480 0.09175 0.09554 Eigenvalues --- 0.12760 0.13426 0.15496 0.15983 0.16000 Eigenvalues --- 0.16000 0.16000 0.16139 0.21488 0.21953 Eigenvalues --- 0.22000 0.24312 0.27969 0.28519 0.32126 Eigenvalues --- 0.37065 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37254 0.37274 0.38465 Eigenvalues --- 0.53930 0.64409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.17880580D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.26357 -0.26357 Iteration 1 RMS(Cart)= 0.10930925 RMS(Int)= 0.00492629 Iteration 2 RMS(Cart)= 0.00967411 RMS(Int)= 0.00003102 Iteration 3 RMS(Cart)= 0.00004152 RMS(Int)= 0.00002391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002391 ClnCor: largest displacement from symmetrization is 4.50D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 R2 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 R3 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R4 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R5 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R6 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R7 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R8 2.92975 0.00194 0.00268 0.00651 0.00919 2.93894 R9 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R10 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R11 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R12 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R13 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R14 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 R15 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 A1 2.01843 0.00148 -0.00108 0.00702 0.00595 2.02437 A2 2.13107 -0.00065 0.00082 -0.00318 -0.00237 2.12870 A3 2.13369 -0.00083 0.00026 -0.00383 -0.00358 2.13011 A4 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A5 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A6 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A7 1.91263 0.00012 -0.00016 0.00332 0.00315 1.91578 A8 1.91353 -0.00031 0.00121 -0.00219 -0.00099 1.91254 A9 1.96307 0.00048 -0.00194 0.00154 -0.00040 1.96267 A10 1.86815 0.00072 -0.00085 0.00944 0.00858 1.87673 A11 1.89713 -0.00066 -0.00104 -0.00461 -0.00565 1.89148 A12 1.90684 -0.00035 0.00282 -0.00711 -0.00429 1.90255 A13 1.90684 -0.00035 0.00282 -0.00711 -0.00429 1.90255 A14 1.89713 -0.00066 -0.00104 -0.00461 -0.00565 1.89148 A15 1.96307 0.00048 -0.00194 0.00154 -0.00040 1.96267 A16 1.86815 0.00072 -0.00085 0.00944 0.00858 1.87673 A17 1.91353 -0.00031 0.00121 -0.00219 -0.00099 1.91254 A18 1.91263 0.00012 -0.00016 0.00332 0.00315 1.91578 A19 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A20 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A21 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A22 2.13369 -0.00083 0.00026 -0.00383 -0.00358 2.13011 A23 2.13107 -0.00065 0.00082 -0.00318 -0.00237 2.12870 A24 2.01843 0.00148 -0.00108 0.00702 0.00595 2.02437 D1 0.00015 0.00018 0.00206 0.00038 0.00244 0.00259 D2 3.13636 0.00041 0.00124 0.02561 0.02685 -3.11998 D3 -3.13935 0.00012 0.00425 -0.00532 -0.00106 -3.14042 D4 -0.00315 0.00035 0.00343 0.01991 0.02334 0.02019 D5 -2.09738 -0.00069 -0.06854 -0.09550 -0.16405 -2.26143 D6 -0.05179 0.00007 -0.06896 -0.08341 -0.15237 -0.20416 D7 2.07350 -0.00026 -0.06581 -0.09299 -0.15880 1.91470 D8 1.03900 -0.00047 -0.06933 -0.07109 -0.14042 0.89858 D9 3.08459 0.00029 -0.06975 -0.05900 -0.12874 2.95585 D10 -1.07331 -0.00004 -0.06660 -0.06857 -0.13517 -1.20848 D11 -2.88928 -0.00040 0.00265 -0.07072 -0.06807 -2.95735 D12 -0.85636 -0.00011 0.00262 -0.06595 -0.06333 -0.91969 D13 1.26481 -0.00009 0.00041 -0.06394 -0.06353 1.20128 D14 1.27274 -0.00042 0.00485 -0.07272 -0.06787 1.20486 D15 -2.97752 -0.00012 0.00482 -0.06795 -0.06314 -3.04066 D16 -0.85636 -0.00011 0.00262 -0.06595 -0.06333 -0.91969 D17 -0.76019 -0.00071 0.00489 -0.07750 -0.07261 -0.83280 D18 1.27274 -0.00042 0.00485 -0.07272 -0.06787 1.20486 D19 -2.88928 -0.00040 0.00265 -0.07072 -0.06807 -2.95735 D20 -1.07331 -0.00004 -0.06660 -0.06857 -0.13517 -1.20848 D21 2.07350 -0.00026 -0.06581 -0.09299 -0.15880 1.91470 D22 3.08459 0.00029 -0.06975 -0.05900 -0.12874 2.95585 D23 -0.05179 0.00007 -0.06896 -0.08341 -0.15237 -0.20416 D24 1.03900 -0.00047 -0.06933 -0.07109 -0.14042 0.89858 D25 -2.09738 -0.00069 -0.06854 -0.09550 -0.16405 -2.26143 D26 -0.00315 0.00035 0.00343 0.01991 0.02334 0.02019 D27 3.13636 0.00041 0.00124 0.02561 0.02685 -3.11998 D28 -3.13935 0.00012 0.00425 -0.00532 -0.00106 -3.14042 D29 0.00015 0.00018 0.00206 0.00038 0.00244 0.00259 Item Value Threshold Converged? Maximum Force 0.002264 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.371620 0.001800 NO RMS Displacement 0.112065 0.001200 NO Predicted change in Energy=-3.533968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.847810 -0.020635 0.324909 2 1 0 -4.473649 -1.020305 0.209385 3 1 0 -5.534673 0.134341 1.137327 4 6 0 -4.485862 0.955427 -0.478680 5 1 0 -3.795710 0.750329 -1.279281 6 6 0 -4.947645 2.385600 -0.362026 7 1 0 -5.314768 2.732801 -1.323896 8 1 0 -5.770605 2.445743 0.343043 9 6 0 -3.811557 3.340554 0.102819 10 1 0 -4.240268 4.307141 0.347595 11 1 0 -3.375063 2.936449 1.012046 12 6 0 -2.740518 3.513372 -0.943727 13 1 0 -2.126886 2.648992 -1.132516 14 6 0 -2.530752 4.614267 -1.631830 15 1 0 -3.116157 5.502916 -1.478774 16 1 0 -1.764858 4.678765 -2.381450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073631 0.000000 3 H 1.075092 1.822103 0.000000 4 C 1.315088 2.092152 2.094198 0.000000 5 H 2.067541 2.410576 3.040301 1.076726 0.000000 6 C 2.504359 3.485882 2.767820 1.507398 2.200551 7 H 3.243149 4.140561 3.585802 2.135541 2.497944 8 H 2.633419 3.703168 2.455428 2.132330 3.067014 9 C 3.524306 4.412121 3.784063 2.545910 2.935935 10 H 4.370271 5.334347 4.439755 3.460785 3.936403 11 H 3.374238 4.184144 3.539974 2.716723 3.194721 12 C 4.305731 4.988752 4.853446 3.131386 2.976648 13 H 4.080983 4.557603 4.805067 2.976648 2.532081 14 C 5.538944 6.238055 6.063127 4.305731 4.080983 15 H 6.063127 6.873506 6.443198 4.853446 4.805067 16 H 6.238055 6.821245 6.873506 4.988752 4.557603 6 7 8 9 10 6 C 0.000000 7 H 1.086518 0.000000 8 H 1.085358 1.751820 0.000000 9 C 1.555221 2.159751 2.167086 0.000000 10 H 2.167086 2.535149 2.409721 1.085358 0.000000 11 H 2.159751 3.043116 2.535149 1.086518 1.751820 12 C 2.545910 2.716723 3.460785 1.507398 2.132330 13 H 2.935935 3.194721 3.936403 2.200551 3.067014 14 C 3.524306 3.374238 4.370271 2.504359 2.633419 15 H 3.784063 3.539974 4.439755 2.767820 2.455428 16 H 4.412121 4.184144 5.334347 3.485882 3.703168 11 12 13 14 15 11 H 0.000000 12 C 2.135541 0.000000 13 H 2.497944 1.076726 0.000000 14 C 3.243149 1.315088 2.067541 0.000000 15 H 3.585802 2.094198 3.040301 1.075092 0.000000 16 H 4.140561 2.092152 2.410576 1.073631 1.822103 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450973 2.732508 -0.325689 2 1 0 0.440637 3.382038 -1.180491 3 1 0 0.306948 3.206943 0.628245 4 6 0 0.627711 1.434355 -0.439793 5 1 0 0.769028 1.005711 -1.417358 6 6 0 0.627711 0.458974 0.709502 7 1 0 1.512011 -0.170177 0.657488 8 1 0 0.668089 1.002670 1.647993 9 6 0 -0.627711 -0.458974 0.709502 10 1 0 -0.668089 -1.002670 1.647993 11 1 0 -1.512011 0.170177 0.657488 12 6 0 -0.627711 -1.434355 -0.439793 13 1 0 -0.769028 -1.005711 -1.417358 14 6 0 -0.450973 -2.732508 -0.325689 15 1 0 -0.306948 -3.206943 0.628245 16 1 0 -0.440637 -3.382038 -1.180491 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4732320 1.6166172 1.5273458 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1119625040 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.13D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\15hexadiene_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 0.000000 0.000000 -0.019354 Ang= -2.22 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691356626 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000963467 -0.001181411 0.001978290 2 1 0.000050073 0.000215168 -0.000470665 3 1 -0.000094051 0.000437465 -0.000334620 4 6 0.002934281 0.000105489 -0.002085062 5 1 -0.000393621 -0.000051161 0.000181589 6 6 -0.002695628 0.001075354 -0.000650915 7 1 0.000438147 0.000090396 0.000753557 8 1 0.000910279 -0.000298256 0.000448091 9 6 -0.000047036 0.001174420 0.002732218 10 1 -0.000185522 -0.000296253 -0.000998082 11 1 -0.000623005 0.000061241 -0.000613275 12 6 0.001005720 -0.003337422 -0.000904853 13 1 -0.000041693 0.000408244 0.000148755 14 6 -0.000366715 0.002272542 -0.000968866 15 1 -0.000082908 -0.000292308 0.000468907 16 1 0.000155146 -0.000383507 0.000314932 ------------------------------------------------------------------- Cartesian Forces: Max 0.003337422 RMS 0.001131226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001520416 RMS 0.000545387 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -4.18D-04 DEPred=-3.53D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-01 DXNew= 4.0363D+00 1.6506D+00 Trust test= 1.18D+00 RLast= 5.50D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.00237 0.00393 0.01253 0.01418 Eigenvalues --- 0.02633 0.02681 0.02681 0.02814 0.03974 Eigenvalues --- 0.04154 0.05215 0.05341 0.09141 0.09335 Eigenvalues --- 0.12743 0.13382 0.14125 0.15983 0.15998 Eigenvalues --- 0.16000 0.16000 0.16139 0.20089 0.21974 Eigenvalues --- 0.22000 0.24393 0.27578 0.28519 0.32949 Eigenvalues --- 0.36855 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37270 0.38475 Eigenvalues --- 0.53930 0.64387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.68208420D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38419 -0.70259 0.31841 Iteration 1 RMS(Cart)= 0.04098043 RMS(Int)= 0.00052543 Iteration 2 RMS(Cart)= 0.00077376 RMS(Int)= 0.00002796 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00002796 ClnCor: largest displacement from symmetrization is 2.46D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 R2 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 R3 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R4 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R5 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R6 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R7 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R8 2.93894 -0.00032 0.00029 0.00121 0.00150 2.94045 R9 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R10 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R11 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R12 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R13 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R14 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 R15 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 A1 2.02437 0.00066 0.00358 0.00269 0.00624 2.03061 A2 2.12870 -0.00028 -0.00190 -0.00039 -0.00232 2.12638 A3 2.13011 -0.00038 -0.00169 -0.00227 -0.00399 2.12612 A4 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A5 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A6 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A7 1.91578 0.00031 0.00140 0.00291 0.00434 1.92012 A8 1.91254 0.00034 -0.00184 -0.00262 -0.00449 1.90805 A9 1.96267 -0.00081 0.00218 -0.00338 -0.00120 1.96147 A10 1.87673 0.00023 0.00432 0.00321 0.00753 1.88426 A11 1.89148 0.00000 -0.00092 -0.00088 -0.00179 1.88969 A12 1.90255 -0.00004 -0.00505 0.00107 -0.00401 1.89854 A13 1.90255 -0.00004 -0.00505 0.00107 -0.00401 1.89854 A14 1.89148 0.00000 -0.00092 -0.00088 -0.00179 1.88969 A15 1.96267 -0.00081 0.00218 -0.00338 -0.00120 1.96147 A16 1.87673 0.00023 0.00432 0.00321 0.00753 1.88426 A17 1.91254 0.00034 -0.00184 -0.00262 -0.00449 1.90805 A18 1.91578 0.00031 0.00140 0.00291 0.00434 1.92012 A19 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A20 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A21 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A22 2.13011 -0.00038 -0.00169 -0.00227 -0.00399 2.12612 A23 2.12870 -0.00028 -0.00190 -0.00039 -0.00232 2.12638 A24 2.02437 0.00066 0.00358 0.00269 0.00624 2.03061 D1 0.00259 -0.00006 -0.00155 0.00323 0.00168 0.00427 D2 -3.11998 -0.00028 0.00881 -0.02602 -0.01721 -3.13719 D3 -3.14042 0.00027 -0.00554 0.02215 0.01661 -3.12381 D4 0.02019 0.00005 0.00482 -0.00709 -0.00227 0.01792 D5 -2.26143 -0.00017 0.01978 -0.00544 0.01434 -2.24708 D6 -0.20416 0.00051 0.02477 -0.00137 0.02340 -0.18076 D7 1.91470 0.00015 0.01850 -0.00410 0.01440 1.92910 D8 0.89858 -0.00038 0.02981 -0.03375 -0.00394 0.89464 D9 2.95585 0.00029 0.03480 -0.02968 0.00512 2.96096 D10 -1.20848 -0.00006 0.02853 -0.03241 -0.00388 -1.21236 D11 -2.95735 -0.00041 -0.02935 -0.04466 -0.07402 -3.03137 D12 -0.91969 -0.00015 -0.02749 -0.04074 -0.06823 -0.98792 D13 1.20128 -0.00027 -0.02491 -0.03985 -0.06478 1.13650 D14 1.20486 -0.00028 -0.03194 -0.04554 -0.07747 1.12739 D15 -3.04066 -0.00003 -0.03008 -0.04163 -0.07169 -3.11235 D16 -0.91969 -0.00015 -0.02749 -0.04074 -0.06823 -0.98792 D17 -0.83280 -0.00054 -0.03380 -0.04946 -0.08326 -0.91605 D18 1.20486 -0.00028 -0.03194 -0.04554 -0.07747 1.12739 D19 -2.95735 -0.00041 -0.02935 -0.04466 -0.07402 -3.03137 D20 -1.20848 -0.00006 0.02853 -0.03241 -0.00388 -1.21236 D21 1.91470 0.00015 0.01850 -0.00410 0.01440 1.92910 D22 2.95585 0.00029 0.03480 -0.02968 0.00512 2.96096 D23 -0.20416 0.00051 0.02477 -0.00137 0.02340 -0.18076 D24 0.89858 -0.00038 0.02981 -0.03375 -0.00394 0.89464 D25 -2.26143 -0.00017 0.01978 -0.00544 0.01434 -2.24708 D26 0.02019 0.00005 0.00482 -0.00709 -0.00227 0.01792 D27 -3.11998 -0.00028 0.00881 -0.02602 -0.01721 -3.13719 D28 -3.14042 0.00027 -0.00554 0.02215 0.01661 -3.12381 D29 0.00259 -0.00006 -0.00155 0.00323 0.00168 0.00427 Item Value Threshold Converged? Maximum Force 0.001520 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.094663 0.001800 NO RMS Displacement 0.040887 0.001200 NO Predicted change in Energy=-1.362850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.821988 -0.020129 0.305131 2 1 0 -4.449854 -1.016802 0.162407 3 1 0 -5.499602 0.122857 1.127022 4 6 0 -4.478944 0.969926 -0.491920 5 1 0 -3.810650 0.780739 -1.313043 6 6 0 -4.962827 2.393080 -0.341393 7 1 0 -5.362155 2.751286 -1.284581 8 1 0 -5.760154 2.425243 0.393136 9 6 0 -3.829260 3.360049 0.107141 10 1 0 -4.260278 4.335482 0.304755 11 1 0 -3.409841 2.985362 1.035083 12 6 0 -2.742925 3.495173 -0.933910 13 1 0 -2.124632 2.628989 -1.089127 14 6 0 -2.520628 4.584276 -1.639329 15 1 0 -3.104703 5.476236 -1.503774 16 1 0 -1.738340 4.633990 -2.372653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073411 0.000000 3 H 1.074761 1.825179 0.000000 4 C 1.316502 2.091908 2.092903 0.000000 5 H 2.069464 2.411782 3.039620 1.075478 0.000000 6 C 2.502280 3.484860 2.756498 1.510685 2.207093 7 H 3.240324 4.138182 3.569784 2.140471 2.508192 8 H 2.620638 3.690230 2.430526 2.131378 3.068551 9 C 3.528500 4.420974 3.782805 2.548264 2.944505 10 H 4.391681 5.357531 4.467466 3.465469 3.931365 11 H 3.399995 4.226169 3.545348 2.745305 3.245721 12 C 4.267912 4.947063 4.818633 3.096125 2.941416 13 H 4.029579 4.501642 4.752098 2.941416 2.511737 14 C 5.502520 6.191949 6.035830 4.267912 4.029579 15 H 6.035830 6.837042 6.427698 4.818633 4.752098 16 H 6.191949 6.760938 6.837042 4.947063 4.501642 6 7 8 9 10 6 C 0.000000 7 H 1.085070 0.000000 8 H 1.084572 1.754834 0.000000 9 C 1.556017 2.158066 2.164257 0.000000 10 H 2.164257 2.499960 2.430319 1.084572 0.000000 11 H 2.158066 3.040915 2.499960 1.085070 1.754834 12 C 2.548264 2.745305 3.465469 1.510685 2.131378 13 H 2.944505 3.245721 3.931365 2.207093 3.068551 14 C 3.528500 3.399995 4.391681 2.502280 2.620638 15 H 3.782805 3.545348 4.467466 2.756498 2.430526 16 H 4.420974 4.226169 5.357531 3.484860 3.690230 11 12 13 14 15 11 H 0.000000 12 C 2.140471 0.000000 13 H 2.508192 1.075478 0.000000 14 C 3.240324 1.316502 2.069464 0.000000 15 H 3.569784 2.092903 3.039620 1.074761 0.000000 16 H 4.138182 2.091908 2.411782 1.073411 1.825179 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423896 2.718408 -0.351406 2 1 0 0.428455 3.353207 -1.216981 3 1 0 0.264479 3.202948 0.594596 4 6 0 0.617848 1.419423 -0.441941 5 1 0 0.790042 0.976237 -1.406611 6 6 0 0.617848 0.472822 0.735393 7 1 0 1.514127 -0.138598 0.720328 8 1 0 0.619172 1.045581 1.656394 9 6 0 -0.617848 -0.472822 0.735393 10 1 0 -0.619172 -1.045581 1.656394 11 1 0 -1.514127 0.138598 0.720328 12 6 0 -0.617848 -1.419423 -0.441941 13 1 0 -0.790042 -0.976237 -1.406611 14 6 0 -0.423896 -2.718408 -0.351406 15 1 0 -0.264479 -3.202948 0.594596 16 1 0 -0.428455 -3.353207 -1.216981 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1579479 1.6388303 1.5389169 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2394557287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.10D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\15hexadiene_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 -0.004165 Ang= -0.48 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691506440 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000440259 0.000068373 -0.000463734 2 1 0.000195022 0.000031783 0.000267428 3 1 0.000285189 -0.000040111 0.000227874 4 6 -0.000805232 0.000204264 -0.000402982 5 1 0.000394247 0.000249090 0.000019585 6 6 0.000683053 -0.000111794 0.000486073 7 1 -0.000049640 -0.000225932 -0.000135281 8 1 -0.000038538 0.000087139 0.000011922 9 6 -0.000322057 -0.000184327 -0.000760019 10 1 -0.000067356 -0.000000275 0.000068437 11 1 0.000261624 0.000052045 -0.000025586 12 6 0.000212030 0.000282333 0.000853141 13 1 -0.000238552 -0.000376805 -0.000137736 14 6 0.000311801 0.000037000 0.000561216 15 1 -0.000156080 -0.000065796 -0.000325850 16 1 -0.000225253 -0.000006986 -0.000244488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853141 RMS 0.000324404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567440 RMS 0.000201532 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 6 7 DE= -1.50D-04 DEPred=-1.36D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 4.0363D+00 6.8744D-01 Trust test= 1.10D+00 RLast= 2.29D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00237 0.00274 0.01251 0.01526 Eigenvalues --- 0.02674 0.02681 0.02682 0.03177 0.04001 Eigenvalues --- 0.04265 0.05189 0.05359 0.09108 0.09507 Eigenvalues --- 0.12724 0.13443 0.14755 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16206 0.20101 0.21990 Eigenvalues --- 0.22000 0.24263 0.28042 0.28519 0.32445 Eigenvalues --- 0.36843 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37267 0.38545 Eigenvalues --- 0.53930 0.63778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.07287047D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76700 0.47484 -0.40347 0.16164 Iteration 1 RMS(Cart)= 0.02002881 RMS(Int)= 0.00009604 Iteration 2 RMS(Cart)= 0.00014746 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000496 ClnCor: largest displacement from symmetrization is 5.12D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 R2 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 R3 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R4 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R5 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R6 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R7 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R8 2.94045 -0.00033 0.00023 -0.00093 -0.00070 2.93975 R9 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R10 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R11 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R12 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R13 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R14 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 R15 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 A1 2.03061 -0.00015 0.00064 -0.00151 -0.00088 2.02974 A2 2.12638 0.00006 -0.00053 0.00110 0.00055 2.12693 A3 2.12612 0.00009 -0.00009 0.00050 0.00040 2.12652 A4 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A5 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A6 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A7 1.92012 -0.00027 -0.00015 -0.00183 -0.00197 1.91815 A8 1.90805 0.00022 0.00007 0.00073 0.00078 1.90883 A9 1.96147 -0.00010 0.00137 -0.00113 0.00024 1.96171 A10 1.88426 -0.00002 0.00084 -0.00056 0.00028 1.88454 A11 1.88969 0.00023 -0.00031 0.00090 0.00059 1.89028 A12 1.89854 -0.00005 -0.00183 0.00193 0.00009 1.89864 A13 1.89854 -0.00005 -0.00183 0.00193 0.00009 1.89864 A14 1.88969 0.00023 -0.00031 0.00090 0.00059 1.89028 A15 1.96147 -0.00010 0.00137 -0.00113 0.00024 1.96171 A16 1.88426 -0.00002 0.00084 -0.00056 0.00028 1.88454 A17 1.90805 0.00022 0.00007 0.00073 0.00078 1.90883 A18 1.92012 -0.00027 -0.00015 -0.00183 -0.00197 1.91815 A19 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A20 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A21 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A22 2.12612 0.00009 -0.00009 0.00050 0.00040 2.12652 A23 2.12638 0.00006 -0.00053 0.00110 0.00055 2.12693 A24 2.03061 -0.00015 0.00064 -0.00151 -0.00088 2.02974 D1 0.00427 0.00014 -0.00106 0.00064 -0.00042 0.00385 D2 -3.13719 0.00041 0.00974 0.00165 0.01138 -3.12580 D3 -3.12381 -0.00044 -0.00673 -0.00704 -0.01377 -3.13758 D4 0.01792 -0.00016 0.00407 -0.00602 -0.00196 0.01596 D5 -2.24708 -0.00011 -0.00098 -0.00544 -0.00642 -2.25350 D6 -0.18076 -0.00017 -0.00001 -0.00677 -0.00678 -0.18755 D7 1.92910 -0.00015 -0.00140 -0.00457 -0.00597 1.92313 D8 0.89464 0.00015 0.00948 -0.00446 0.00502 0.89966 D9 2.96096 0.00010 0.01045 -0.00579 0.00466 2.96562 D10 -1.21236 0.00012 0.00906 -0.00358 0.00548 -1.20688 D11 -3.03137 -0.00017 -0.00084 -0.02434 -0.02519 -3.05656 D12 -0.98792 -0.00010 -0.00102 -0.02346 -0.02449 -1.01241 D13 1.13650 -0.00034 -0.00052 -0.02586 -0.02640 1.11011 D14 1.12739 0.00008 -0.00134 -0.02194 -0.02328 1.10412 D15 -3.11235 0.00015 -0.00152 -0.02106 -0.02257 -3.13492 D16 -0.98792 -0.00010 -0.00102 -0.02346 -0.02449 -1.01241 D17 -0.91605 0.00001 -0.00116 -0.02282 -0.02398 -0.94003 D18 1.12739 0.00008 -0.00134 -0.02194 -0.02328 1.10412 D19 -3.03137 -0.00017 -0.00084 -0.02434 -0.02519 -3.05656 D20 -1.21236 0.00012 0.00906 -0.00358 0.00548 -1.20688 D21 1.92910 -0.00015 -0.00140 -0.00457 -0.00597 1.92313 D22 2.96096 0.00010 0.01045 -0.00579 0.00466 2.96562 D23 -0.18076 -0.00017 -0.00001 -0.00677 -0.00678 -0.18755 D24 0.89464 0.00015 0.00948 -0.00446 0.00502 0.89966 D25 -2.24708 -0.00011 -0.00098 -0.00544 -0.00642 -2.25350 D26 0.01792 -0.00016 0.00407 -0.00602 -0.00196 0.01596 D27 -3.13719 0.00041 0.00974 0.00165 0.01138 -3.12580 D28 -3.12381 -0.00044 -0.00673 -0.00704 -0.01377 -3.13758 D29 0.00427 0.00014 -0.00106 0.00064 -0.00042 0.00385 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.057096 0.001800 NO RMS Displacement 0.020069 0.001200 NO Predicted change in Energy=-3.082481D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.809962 -0.016905 0.291795 2 1 0 -4.427572 -1.008830 0.142977 3 1 0 -5.474991 0.116898 1.125404 4 6 0 -4.482805 0.980421 -0.502620 5 1 0 -3.816787 0.803640 -1.328394 6 6 0 -4.970600 2.399464 -0.334869 7 1 0 -5.378580 2.763080 -1.272327 8 1 0 -5.762368 2.422434 0.406081 9 6 0 -3.837461 3.366768 0.112739 10 1 0 -4.266720 4.345392 0.298380 11 1 0 -3.424899 2.999394 1.046721 12 6 0 -2.742933 3.487852 -0.920274 13 1 0 -2.130301 2.615772 -1.064818 14 6 0 -2.515310 4.566824 -1.639156 15 1 0 -3.101985 5.459778 -1.522895 16 1 0 -1.733506 4.603776 -2.373799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073445 0.000000 3 H 1.074742 1.824695 0.000000 4 C 1.316352 2.092120 2.092979 0.000000 5 H 2.069952 2.413097 3.040128 1.075516 0.000000 6 C 2.501470 3.484205 2.756250 1.509890 2.205682 7 H 3.240080 4.139421 3.572210 2.138395 2.506341 8 H 2.621166 3.691135 2.432181 2.131295 3.068254 9 C 3.525203 4.415315 3.777387 2.547506 2.940564 10 H 4.395996 5.358891 4.474824 3.465735 3.923371 11 H 3.403876 4.229417 3.538058 2.756062 3.258233 12 C 4.245590 4.918197 4.797110 3.080390 2.919712 13 H 3.993991 4.458022 4.714700 2.919712 2.489484 14 C 5.477642 6.157975 6.017004 4.245590 3.993991 15 H 6.017004 6.809934 6.418022 4.797110 4.714700 16 H 6.157975 6.715169 6.809934 4.918197 4.458022 6 7 8 9 10 6 C 0.000000 7 H 1.085123 0.000000 8 H 1.084634 1.755103 0.000000 9 C 1.555646 2.158217 2.164044 0.000000 10 H 2.164044 2.491398 2.438509 1.084634 0.000000 11 H 2.158217 3.041496 2.491398 1.085123 1.755103 12 C 2.547506 2.756062 3.465735 1.509890 2.131295 13 H 2.940564 3.258233 3.923371 2.205682 3.068254 14 C 3.525203 3.403876 4.395996 2.501470 2.621166 15 H 3.777387 3.538058 4.474824 2.756250 2.432181 16 H 4.415315 4.229417 5.358891 3.484205 3.691135 11 12 13 14 15 11 H 0.000000 12 C 2.138395 0.000000 13 H 2.506341 1.075516 0.000000 14 C 3.240080 1.316352 2.069952 0.000000 15 H 3.572210 2.092979 3.040128 1.074742 0.000000 16 H 4.139421 2.092120 2.413097 1.073445 1.824695 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398299 2.709704 -0.364818 2 1 0 0.393483 3.334448 -1.237719 3 1 0 0.218484 3.201565 0.573697 4 6 0 0.612710 1.413077 -0.439448 5 1 0 0.792372 0.959963 -1.398167 6 6 0 0.612710 0.479161 0.746963 7 1 0 1.515814 -0.122406 0.743527 8 1 0 0.601327 1.060655 1.662477 9 6 0 -0.612710 -0.479161 0.746963 10 1 0 -0.601327 -1.060655 1.662477 11 1 0 -1.515814 0.122406 0.743527 12 6 0 -0.612710 -1.413077 -0.439448 13 1 0 -0.792372 -0.959963 -1.398167 14 6 0 -0.398299 -2.709704 -0.364818 15 1 0 -0.218484 -3.201565 0.573697 16 1 0 -0.393483 -3.334448 -1.237719 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9875999 1.6529634 1.5487099 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4291514603 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.07D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\15hexadiene_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 -0.004145 Ang= -0.47 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691524676 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000235166 -0.000049338 0.000173356 2 1 -0.000093330 -0.000019843 -0.000041558 3 1 -0.000109582 -0.000055742 -0.000058909 4 6 0.000070404 0.000113313 0.000214977 5 1 -0.000113582 -0.000010908 -0.000204954 6 6 0.000193552 0.000030964 0.000085801 7 1 -0.000026491 -0.000002644 -0.000092840 8 1 -0.000035250 0.000139222 -0.000073334 9 6 -0.000101908 -0.000106138 -0.000155346 10 1 -0.000048176 -0.000070789 0.000136643 11 1 0.000067519 -0.000031011 0.000061705 12 6 -0.000235548 0.000022152 -0.000089655 13 1 0.000158849 -0.000026224 0.000170603 14 6 -0.000107019 -0.000055779 -0.000270601 15 1 0.000092547 0.000069715 0.000071836 16 1 0.000052848 0.000053050 0.000072278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270601 RMS 0.000114992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178962 RMS 0.000077204 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.82D-05 DEPred=-3.08D-05 R= 5.92D-01 TightC=F SS= 1.41D+00 RLast= 8.00D-02 DXNew= 4.0363D+00 2.4002D-01 Trust test= 5.92D-01 RLast= 8.00D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00237 0.00327 0.01252 0.01653 Eigenvalues --- 0.02674 0.02681 0.02681 0.04000 0.04059 Eigenvalues --- 0.04487 0.05295 0.05358 0.09112 0.09557 Eigenvalues --- 0.12725 0.13284 0.14771 0.15953 0.15999 Eigenvalues --- 0.16000 0.16000 0.16129 0.20192 0.21991 Eigenvalues --- 0.22000 0.24298 0.28176 0.28519 0.31765 Eigenvalues --- 0.36861 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37251 0.37270 0.38361 Eigenvalues --- 0.53930 0.63389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.58663161D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82460 0.19207 0.02237 0.02106 -0.06010 Iteration 1 RMS(Cart)= 0.01535260 RMS(Int)= 0.00010747 Iteration 2 RMS(Cart)= 0.00016358 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000165 ClnCor: largest displacement from symmetrization is 9.19D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 R2 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 R3 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R4 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R5 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R6 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R7 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R8 2.93975 -0.00018 0.00112 -0.00108 0.00004 2.93979 R9 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R10 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R11 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R12 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R13 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R14 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 R15 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 A1 2.02974 -0.00003 0.00024 -0.00050 -0.00026 2.02948 A2 2.12693 0.00001 -0.00004 0.00015 0.00011 2.12704 A3 2.12652 0.00003 -0.00022 0.00035 0.00014 2.12666 A4 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A5 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A6 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A7 1.91815 -0.00006 0.00050 -0.00090 -0.00040 1.91775 A8 1.90883 0.00006 0.00002 0.00115 0.00118 1.91001 A9 1.96171 0.00009 -0.00052 0.00063 0.00011 1.96182 A10 1.88454 -0.00002 0.00022 -0.00032 -0.00011 1.88443 A11 1.89028 0.00003 -0.00059 0.00050 -0.00010 1.89019 A12 1.89864 -0.00011 0.00039 -0.00110 -0.00071 1.89792 A13 1.89864 -0.00011 0.00039 -0.00110 -0.00071 1.89792 A14 1.89028 0.00003 -0.00059 0.00050 -0.00010 1.89019 A15 1.96171 0.00009 -0.00052 0.00063 0.00011 1.96182 A16 1.88454 -0.00002 0.00022 -0.00032 -0.00011 1.88443 A17 1.90883 0.00006 0.00002 0.00115 0.00118 1.91001 A18 1.91815 -0.00006 0.00050 -0.00090 -0.00040 1.91775 A19 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A20 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A21 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A22 2.12652 0.00003 -0.00022 0.00035 0.00014 2.12666 A23 2.12693 0.00001 -0.00004 0.00015 0.00011 2.12704 A24 2.02974 -0.00003 0.00024 -0.00050 -0.00026 2.02948 D1 0.00385 -0.00004 0.00067 0.00005 0.00072 0.00456 D2 -3.12580 -0.00014 -0.00095 -0.00077 -0.00172 -3.12752 D3 -3.13758 0.00016 0.00362 0.00090 0.00452 -3.13306 D4 0.01596 0.00007 0.00200 0.00008 0.00208 0.01804 D5 -2.25350 0.00003 -0.02067 -0.00226 -0.02293 -2.27644 D6 -0.18755 0.00001 -0.02009 -0.00250 -0.02259 -0.21014 D7 1.92313 -0.00002 -0.01992 -0.00268 -0.02261 1.90053 D8 0.89966 -0.00006 -0.02224 -0.00306 -0.02530 0.87436 D9 2.96562 -0.00008 -0.02166 -0.00330 -0.02496 2.94066 D10 -1.20688 -0.00011 -0.02149 -0.00348 -0.02497 -1.23186 D11 -3.05656 0.00004 0.00113 -0.00279 -0.00165 -3.05821 D12 -1.01241 -0.00002 0.00128 -0.00350 -0.00222 -1.01463 D13 1.11011 -0.00002 0.00116 -0.00389 -0.00272 1.10739 D14 1.10412 0.00005 0.00125 -0.00240 -0.00115 1.10296 D15 -3.13492 -0.00002 0.00140 -0.00311 -0.00172 -3.13664 D16 -1.01241 -0.00002 0.00128 -0.00350 -0.00222 -1.01463 D17 -0.94003 0.00011 0.00110 -0.00168 -0.00058 -0.94062 D18 1.10412 0.00005 0.00125 -0.00240 -0.00115 1.10296 D19 -3.05656 0.00004 0.00113 -0.00279 -0.00165 -3.05821 D20 -1.20688 -0.00011 -0.02149 -0.00348 -0.02497 -1.23186 D21 1.92313 -0.00002 -0.01992 -0.00268 -0.02261 1.90053 D22 2.96562 -0.00008 -0.02166 -0.00330 -0.02496 2.94066 D23 -0.18755 0.00001 -0.02009 -0.00250 -0.02259 -0.21014 D24 0.89966 -0.00006 -0.02224 -0.00306 -0.02530 0.87436 D25 -2.25350 0.00003 -0.02067 -0.00226 -0.02293 -2.27644 D26 0.01596 0.00007 0.00200 0.00008 0.00208 0.01804 D27 -3.12580 -0.00014 -0.00095 -0.00077 -0.00172 -3.12752 D28 -3.13758 0.00016 0.00362 0.00090 0.00452 -3.13306 D29 0.00385 -0.00004 0.00067 0.00005 0.00072 0.00456 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.053058 0.001800 NO RMS Displacement 0.015387 0.001200 NO Predicted change in Energy=-6.103991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.801035 -0.011989 0.290674 2 1 0 -4.422746 -1.004494 0.135437 3 1 0 -5.451765 0.122541 1.135409 4 6 0 -4.488943 0.984194 -0.511394 5 1 0 -3.840330 0.805941 -1.350766 6 6 0 -4.973033 2.403562 -0.337552 7 1 0 -5.377197 2.772953 -1.274476 8 1 0 -5.766714 2.426241 0.401338 9 6 0 -3.838371 3.365412 0.117959 10 1 0 -4.265816 4.344408 0.305734 11 1 0 -3.430804 2.993231 1.052301 12 6 0 -2.739084 3.485957 -0.909762 13 1 0 -2.114276 2.619638 -1.036741 14 6 0 -2.519127 4.557717 -1.641912 15 1 0 -3.115424 5.446107 -1.540327 16 1 0 -1.732115 4.594339 -2.370978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073437 0.000000 3 H 1.074768 1.824564 0.000000 4 C 1.316471 2.092284 2.093188 0.000000 5 H 2.070335 2.413645 3.040530 1.075647 0.000000 6 C 2.501828 3.484448 2.757147 1.509692 2.204997 7 H 3.246160 4.143420 3.582986 2.137977 2.497381 8 H 2.624833 3.694170 2.438255 2.131966 3.066952 9 C 3.516161 4.408840 3.762241 2.547455 2.950940 10 H 4.389178 5.353913 4.463071 3.465332 3.930112 11 H 3.389536 4.219762 3.511702 2.756996 3.275161 12 C 4.234184 4.908289 4.780578 3.078883 2.930821 13 H 3.988254 4.453916 4.700273 2.930821 2.523366 14 C 5.461155 6.141736 5.998722 4.234184 3.988254 15 H 5.998722 6.791725 6.399876 4.780578 4.700273 16 H 6.141736 6.698399 6.791725 4.908289 4.453916 6 7 8 9 10 6 C 0.000000 7 H 1.085184 0.000000 8 H 1.084621 1.755074 0.000000 9 C 1.555668 2.158209 2.163528 0.000000 10 H 2.163528 2.490322 2.437458 1.084621 0.000000 11 H 2.158209 3.041522 2.490322 1.085184 1.755074 12 C 2.547455 2.756996 3.465332 1.509692 2.131966 13 H 2.950940 3.275161 3.930112 2.204997 3.066952 14 C 3.516161 3.389536 4.389178 2.501828 2.624833 15 H 3.762241 3.511702 4.463071 2.757147 2.438255 16 H 4.408840 4.219762 5.353913 3.484448 3.694170 11 12 13 14 15 11 H 0.000000 12 C 2.137977 0.000000 13 H 2.497381 1.075647 0.000000 14 C 3.246160 1.316471 2.070335 0.000000 15 H 3.582986 2.093188 3.040530 1.074768 0.000000 16 H 4.143420 2.092284 2.413645 1.073437 1.824564 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372228 2.705088 -0.368734 2 1 0 0.370259 3.328670 -1.242466 3 1 0 0.170957 3.195368 0.566274 4 6 0 0.612134 1.412505 -0.437816 5 1 0 0.816949 0.961477 -1.392615 6 6 0 0.612134 0.479914 0.749384 7 1 0 1.515966 -0.120674 0.746833 8 1 0 0.599234 1.061235 1.664973 9 6 0 -0.612134 -0.479914 0.749384 10 1 0 -0.599234 -1.061235 1.664973 11 1 0 -1.515966 0.120674 0.746833 12 6 0 -0.612134 -1.412505 -0.437816 13 1 0 -0.816949 -0.961477 -1.392615 14 6 0 -0.372228 -2.705088 -0.368734 15 1 0 -0.170957 -3.195368 0.566274 16 1 0 -0.370259 -3.328670 -1.242466 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8830076 1.6599392 1.5562115 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5022280085 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.07D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\15hexadiene_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003509 Ang= -0.40 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691528812 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000012695 0.000039184 -0.000051349 2 1 -0.000003085 0.000005727 -0.000008010 3 1 -0.000003100 0.000008530 0.000016652 4 6 0.000020708 -0.000131237 -0.000004852 5 1 0.000080319 0.000020217 0.000010753 6 6 0.000075284 0.000144455 0.000119530 7 1 -0.000009024 -0.000011799 0.000008626 8 1 -0.000024066 0.000043152 -0.000021840 9 6 -0.000194388 -0.000046755 -0.000029147 10 1 -0.000014080 -0.000011862 0.000050788 11 1 0.000003784 0.000016097 -0.000004650 12 6 0.000096729 0.000034905 -0.000084266 13 1 -0.000030891 -0.000060762 -0.000048262 14 6 0.000004665 -0.000053424 0.000038175 15 1 -0.000017119 0.000008056 -0.000001308 16 1 0.000001569 -0.000004484 0.000009160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194388 RMS 0.000055335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202663 RMS 0.000051005 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -4.14D-06 DEPred=-6.10D-06 R= 6.78D-01 TightC=F SS= 1.41D+00 RLast= 8.34D-02 DXNew= 4.0363D+00 2.5030D-01 Trust test= 6.78D-01 RLast= 8.34D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00333 0.01253 0.01684 Eigenvalues --- 0.02667 0.02681 0.02681 0.04000 0.04020 Eigenvalues --- 0.04521 0.05279 0.05359 0.09111 0.09558 Eigenvalues --- 0.12726 0.13135 0.14712 0.15911 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.20131 0.21991 Eigenvalues --- 0.22000 0.24557 0.28519 0.28531 0.31676 Eigenvalues --- 0.36852 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37271 0.38163 Eigenvalues --- 0.53930 0.63787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.49506544D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69112 0.25454 0.03618 0.00015 0.01800 Iteration 1 RMS(Cart)= 0.00771717 RMS(Int)= 0.00002486 Iteration 2 RMS(Cart)= 0.00003955 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 ClnCor: largest displacement from symmetrization is 1.91D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 R2 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 R3 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R4 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R5 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R6 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R7 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R8 2.93979 -0.00020 -0.00017 -0.00046 -0.00063 2.93916 R9 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R10 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R11 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R12 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R13 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R14 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 R15 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 A1 2.02948 0.00001 -0.00009 0.00015 0.00006 2.02954 A2 2.12704 -0.00001 0.00002 -0.00008 -0.00006 2.12699 A3 2.12666 0.00000 0.00007 -0.00008 -0.00001 2.12665 A4 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A5 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A6 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A7 1.91775 0.00004 0.00010 -0.00033 -0.00023 1.91752 A8 1.91001 0.00008 -0.00031 0.00065 0.00034 1.91035 A9 1.96182 -0.00017 -0.00002 -0.00027 -0.00029 1.96153 A10 1.88443 -0.00004 -0.00027 -0.00007 -0.00034 1.88409 A11 1.89019 0.00003 0.00013 -0.00015 -0.00001 1.89017 A12 1.89792 0.00006 0.00036 0.00017 0.00053 1.89846 A13 1.89792 0.00006 0.00036 0.00017 0.00053 1.89846 A14 1.89019 0.00003 0.00013 -0.00015 -0.00001 1.89017 A15 1.96182 -0.00017 -0.00002 -0.00027 -0.00029 1.96153 A16 1.88443 -0.00004 -0.00027 -0.00007 -0.00034 1.88409 A17 1.91001 0.00008 -0.00031 0.00065 0.00034 1.91035 A18 1.91775 0.00004 0.00010 -0.00033 -0.00023 1.91752 A19 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A20 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A21 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A22 2.12666 0.00000 0.00007 -0.00008 -0.00001 2.12665 A23 2.12704 -0.00001 0.00002 -0.00008 -0.00006 2.12699 A24 2.02948 0.00001 -0.00009 0.00015 0.00006 2.02954 D1 0.00456 -0.00002 -0.00027 -0.00057 -0.00084 0.00372 D2 -3.12752 0.00001 -0.00026 0.00006 -0.00020 -3.12773 D3 -3.13306 -0.00002 -0.00093 0.00033 -0.00060 -3.13365 D4 0.01804 0.00000 -0.00092 0.00095 0.00004 0.01808 D5 -2.27644 -0.00001 0.01013 -0.00083 0.00930 -2.26714 D6 -0.21014 0.00001 0.00967 -0.00072 0.00895 -0.20119 D7 1.90053 0.00003 0.00990 -0.00023 0.00967 1.91020 D8 0.87436 0.00001 0.01014 -0.00022 0.00992 0.88428 D9 2.94066 0.00003 0.00968 -0.00012 0.00957 2.95023 D10 -1.23186 0.00005 0.00992 0.00037 0.01029 -1.22157 D11 -3.05821 -0.00001 0.00445 0.00010 0.00455 -3.05366 D12 -1.01463 -0.00001 0.00439 0.00003 0.00443 -1.01020 D13 1.10739 -0.00005 0.00459 -0.00065 0.00394 1.11133 D14 1.10296 0.00003 0.00425 0.00079 0.00504 1.10800 D15 -3.13664 0.00003 0.00420 0.00072 0.00491 -3.13173 D16 -1.01463 -0.00001 0.00439 0.00003 0.00443 -1.01020 D17 -0.94062 0.00002 0.00430 0.00086 0.00516 -0.93545 D18 1.10296 0.00003 0.00425 0.00079 0.00504 1.10800 D19 -3.05821 -0.00001 0.00445 0.00010 0.00455 -3.05366 D20 -1.23186 0.00005 0.00992 0.00037 0.01029 -1.22157 D21 1.90053 0.00003 0.00990 -0.00023 0.00967 1.91020 D22 2.94066 0.00003 0.00968 -0.00012 0.00957 2.95023 D23 -0.21014 0.00001 0.00967 -0.00072 0.00895 -0.20119 D24 0.87436 0.00001 0.01014 -0.00022 0.00992 0.88428 D25 -2.27644 -0.00001 0.01013 -0.00083 0.00930 -2.26714 D26 0.01804 0.00000 -0.00092 0.00095 0.00004 0.01808 D27 -3.12752 0.00001 -0.00026 0.00006 -0.00020 -3.12773 D28 -3.13306 -0.00002 -0.00093 0.00033 -0.00060 -3.13365 D29 0.00456 -0.00002 -0.00027 -0.00057 -0.00084 0.00372 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.026700 0.001800 NO RMS Displacement 0.007707 0.001200 NO Predicted change in Energy=-1.528100D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.805480 -0.014207 0.292517 2 1 0 -4.426087 -1.006775 0.140454 3 1 0 -5.463862 0.120343 1.131310 4 6 0 -4.485958 0.981968 -0.506534 5 1 0 -3.829282 0.803682 -1.339652 6 6 0 -4.971352 2.401595 -0.337007 7 1 0 -5.375453 2.767685 -1.275279 8 1 0 -5.765583 2.426090 0.401229 9 6 0 -3.837489 3.365278 0.115469 10 1 0 -4.265757 4.343583 0.304940 11 1 0 -3.426612 2.993629 1.048600 12 6 0 -2.741070 3.487363 -0.915380 13 1 0 -2.121351 2.618637 -1.050870 14 6 0 -2.518262 4.562871 -1.641040 15 1 0 -3.109715 5.453546 -1.531380 16 1 0 -1.733467 4.600471 -2.372433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073431 0.000000 3 H 1.074777 1.824601 0.000000 4 C 1.316412 2.092194 2.093139 0.000000 5 H 2.070237 2.413431 3.040471 1.075684 0.000000 6 C 2.501981 3.484576 2.757287 1.509864 2.205209 7 H 3.243729 4.141515 3.578814 2.137980 2.500420 8 H 2.624627 3.694160 2.437319 2.132361 3.067921 9 C 3.519839 4.411567 3.769168 2.547070 2.946051 10 H 4.391103 5.355287 4.467002 3.465175 3.927607 11 H 3.394114 4.222193 3.523209 2.754530 3.265235 12 C 4.240495 4.914402 4.789506 3.080389 2.926834 13 H 3.992631 4.458103 4.709116 2.926834 2.508881 14 C 5.469885 6.150973 6.008206 4.240495 3.992631 15 H 6.008206 6.801736 6.408977 4.789506 4.709116 16 H 6.150973 6.708652 6.801736 4.914402 4.458103 6 7 8 9 10 6 C 0.000000 7 H 1.085207 0.000000 8 H 1.084617 1.754870 0.000000 9 C 1.555335 2.157923 2.163627 0.000000 10 H 2.163627 2.492383 2.436294 1.084617 0.000000 11 H 2.157923 3.041290 2.492383 1.085207 1.754870 12 C 2.547070 2.754530 3.465175 1.509864 2.132361 13 H 2.946051 3.265235 3.927607 2.205209 3.067921 14 C 3.519839 3.394114 4.391103 2.501981 2.624627 15 H 3.769168 3.523209 4.467002 2.757287 2.437319 16 H 4.411567 4.222193 5.355287 3.484576 3.694160 11 12 13 14 15 11 H 0.000000 12 C 2.137980 0.000000 13 H 2.500420 1.075684 0.000000 14 C 3.243729 1.316412 2.070237 0.000000 15 H 3.578814 2.093139 3.040471 1.074777 0.000000 16 H 4.141515 2.092194 2.413431 1.073431 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385724 2.707606 -0.366054 2 1 0 0.383374 3.332346 -1.238950 3 1 0 0.196002 3.198489 0.571062 4 6 0 0.612935 1.412979 -0.438568 5 1 0 0.805868 0.961352 -1.395598 6 6 0 0.612935 0.478621 0.747460 7 1 0 1.515602 -0.123742 0.742379 8 1 0 0.603104 1.058370 1.664078 9 6 0 -0.612935 -0.478621 0.747460 10 1 0 -0.603104 -1.058370 1.664078 11 1 0 -1.515602 0.123742 0.742379 12 6 0 -0.612935 -1.412979 -0.438568 13 1 0 -0.805868 -0.961352 -1.395598 14 6 0 -0.385724 -2.707606 -0.366054 15 1 0 -0.196002 -3.198489 0.571062 16 1 0 -0.383374 -3.332346 -1.238950 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403580 1.6560784 1.5524579 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4644066454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\15hexadiene_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001939 Ang= 0.22 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691530318 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000033628 -0.000008625 -0.000016229 2 1 0.000003814 0.000000291 0.000003804 3 1 0.000009703 0.000000894 0.000008546 4 6 0.000031312 0.000003455 0.000041163 5 1 -0.000014400 0.000012353 -0.000009891 6 6 0.000023283 0.000031376 -0.000037950 7 1 -0.000017218 -0.000000536 -0.000008407 8 1 0.000004792 -0.000013702 0.000001486 9 6 0.000000147 -0.000050596 0.000020170 10 1 0.000008463 0.000002828 -0.000011545 11 1 0.000007970 0.000008123 0.000015425 12 6 -0.000033766 -0.000001443 -0.000039301 13 1 -0.000000744 0.000000069 0.000021383 14 6 0.000020966 0.000019012 0.000025838 15 1 -0.000007493 -0.000002706 -0.000010223 16 1 -0.000003201 -0.000000794 -0.000004269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050596 RMS 0.000018661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017611 RMS 0.000008469 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.51D-06 DEPred=-1.53D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 4.0363D+00 1.0872D-01 Trust test= 9.85D-01 RLast= 3.62D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00237 0.00332 0.01253 0.01790 Eigenvalues --- 0.02670 0.02681 0.02681 0.04000 0.04195 Eigenvalues --- 0.04598 0.05283 0.05359 0.09110 0.09558 Eigenvalues --- 0.12725 0.13191 0.14688 0.15815 0.16000 Eigenvalues --- 0.16000 0.16000 0.16051 0.20076 0.21990 Eigenvalues --- 0.22000 0.24524 0.28289 0.28519 0.30594 Eigenvalues --- 0.36814 0.37175 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37268 0.38087 Eigenvalues --- 0.53930 0.63819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.86425819D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80498 0.13666 0.04676 0.00939 0.00221 Iteration 1 RMS(Cart)= 0.00041329 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 6.93D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R2 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 R3 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R4 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R5 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R6 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R7 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R8 2.93916 -0.00002 0.00012 -0.00019 -0.00006 2.93910 R9 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R10 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R11 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R12 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R13 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R14 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 R15 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 A1 2.02954 0.00000 0.00000 -0.00001 -0.00002 2.02953 A2 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A3 2.12665 0.00000 0.00000 0.00002 0.00001 2.12666 A4 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A5 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A6 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A7 1.91752 0.00000 0.00008 -0.00003 0.00005 1.91757 A8 1.91035 -0.00001 -0.00013 -0.00001 -0.00015 1.91020 A9 1.96153 0.00000 0.00005 -0.00006 -0.00001 1.96152 A10 1.88409 0.00000 0.00005 -0.00007 -0.00001 1.88407 A11 1.89017 0.00001 0.00001 0.00015 0.00015 1.89033 A12 1.89846 0.00000 -0.00005 0.00001 -0.00004 1.89842 A13 1.89846 0.00000 -0.00005 0.00001 -0.00004 1.89842 A14 1.89017 0.00001 0.00001 0.00015 0.00015 1.89033 A15 1.96153 0.00000 0.00005 -0.00006 -0.00001 1.96152 A16 1.88409 0.00000 0.00005 -0.00007 -0.00001 1.88407 A17 1.91035 -0.00001 -0.00013 -0.00001 -0.00015 1.91020 A18 1.91752 0.00000 0.00008 -0.00003 0.00005 1.91757 A19 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A20 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A21 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A22 2.12665 0.00000 0.00000 0.00002 0.00001 2.12666 A23 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A24 2.02954 0.00000 0.00000 -0.00001 -0.00002 2.02953 D1 0.00372 0.00001 0.00012 0.00035 0.00047 0.00420 D2 -3.12773 0.00000 0.00005 -0.00015 -0.00011 -3.12783 D3 -3.13365 -0.00001 -0.00002 -0.00007 -0.00009 -3.13374 D4 0.01808 -0.00002 -0.00010 -0.00057 -0.00067 0.01741 D5 -2.26714 0.00001 -0.00043 0.00050 0.00007 -2.26707 D6 -0.20119 0.00000 -0.00040 0.00040 0.00000 -0.20119 D7 1.91020 0.00000 -0.00053 0.00037 -0.00016 1.91004 D8 0.88428 0.00000 -0.00051 0.00002 -0.00049 0.88379 D9 2.95023 -0.00001 -0.00047 -0.00009 -0.00056 2.94967 D10 -1.22157 -0.00001 -0.00060 -0.00012 -0.00072 -1.22229 D11 -3.05366 0.00000 -0.00034 -0.00001 -0.00035 -3.05400 D12 -1.01020 0.00001 -0.00030 0.00000 -0.00030 -1.01050 D13 1.11133 0.00001 -0.00016 0.00003 -0.00013 1.11120 D14 1.10800 -0.00001 -0.00047 -0.00005 -0.00052 1.10748 D15 -3.13173 0.00000 -0.00044 -0.00003 -0.00047 -3.13220 D16 -1.01020 0.00001 -0.00030 0.00000 -0.00030 -1.01050 D17 -0.93545 -0.00001 -0.00051 -0.00006 -0.00057 -0.93602 D18 1.10800 -0.00001 -0.00047 -0.00005 -0.00052 1.10748 D19 -3.05366 0.00000 -0.00034 -0.00001 -0.00035 -3.05400 D20 -1.22157 -0.00001 -0.00060 -0.00012 -0.00072 -1.22229 D21 1.91020 0.00000 -0.00053 0.00037 -0.00016 1.91004 D22 2.95023 -0.00001 -0.00047 -0.00009 -0.00056 2.94967 D23 -0.20119 0.00000 -0.00040 0.00040 0.00000 -0.20119 D24 0.88428 0.00000 -0.00051 0.00002 -0.00049 0.88379 D25 -2.26714 0.00001 -0.00043 0.00050 0.00007 -2.26707 D26 0.01808 -0.00002 -0.00010 -0.00057 -0.00067 0.01741 D27 -3.12773 0.00000 0.00005 -0.00015 -0.00011 -3.12783 D28 -3.13365 -0.00001 -0.00002 -0.00007 -0.00009 -3.13374 D29 0.00372 0.00001 0.00012 0.00035 0.00047 0.00420 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001467 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-4.921109D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5099 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0852 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0846 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5553 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0852 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5099 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2841 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8674 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8481 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.5293 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.4248 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.0435 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.8658 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.4551 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.3874 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9502 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.2989 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7737 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7737 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.2989 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3874 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9502 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4551 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8658 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.0435 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.4248 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5293 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8481 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8674 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2841 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.2134 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.2055 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.5451 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 1.036 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -129.8974 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -11.5273 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 109.4464 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 50.6654 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 169.0355 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -69.9908 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -174.9616 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -57.8803 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 63.6743 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 63.4838 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -179.4349 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.8803 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -53.5975 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 63.4838 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -174.9616 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -69.9908 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 109.4464 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 169.0355 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -11.5273 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 50.6654 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -129.8974 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.036 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.2055 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.5451 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.805480 -0.014207 0.292517 2 1 0 -4.426087 -1.006775 0.140454 3 1 0 -5.463862 0.120343 1.131310 4 6 0 -4.485958 0.981968 -0.506534 5 1 0 -3.829282 0.803682 -1.339652 6 6 0 -4.971352 2.401595 -0.337007 7 1 0 -5.375453 2.767685 -1.275279 8 1 0 -5.765583 2.426090 0.401229 9 6 0 -3.837489 3.365278 0.115469 10 1 0 -4.265757 4.343583 0.304940 11 1 0 -3.426612 2.993629 1.048600 12 6 0 -2.741070 3.487363 -0.915380 13 1 0 -2.121351 2.618637 -1.050870 14 6 0 -2.518262 4.562871 -1.641040 15 1 0 -3.109715 5.453546 -1.531380 16 1 0 -1.733467 4.600471 -2.372433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073431 0.000000 3 H 1.074777 1.824601 0.000000 4 C 1.316412 2.092194 2.093139 0.000000 5 H 2.070237 2.413431 3.040471 1.075684 0.000000 6 C 2.501981 3.484576 2.757287 1.509864 2.205209 7 H 3.243729 4.141515 3.578814 2.137980 2.500420 8 H 2.624627 3.694160 2.437319 2.132361 3.067921 9 C 3.519839 4.411567 3.769168 2.547070 2.946051 10 H 4.391103 5.355287 4.467002 3.465175 3.927607 11 H 3.394114 4.222193 3.523209 2.754530 3.265235 12 C 4.240495 4.914402 4.789506 3.080389 2.926834 13 H 3.992631 4.458103 4.709116 2.926834 2.508881 14 C 5.469885 6.150973 6.008206 4.240495 3.992631 15 H 6.008206 6.801736 6.408977 4.789506 4.709116 16 H 6.150973 6.708652 6.801736 4.914402 4.458103 6 7 8 9 10 6 C 0.000000 7 H 1.085207 0.000000 8 H 1.084617 1.754870 0.000000 9 C 1.555335 2.157923 2.163627 0.000000 10 H 2.163627 2.492383 2.436294 1.084617 0.000000 11 H 2.157923 3.041290 2.492383 1.085207 1.754870 12 C 2.547070 2.754530 3.465175 1.509864 2.132361 13 H 2.946051 3.265235 3.927607 2.205209 3.067921 14 C 3.519839 3.394114 4.391103 2.501981 2.624627 15 H 3.769168 3.523209 4.467002 2.757287 2.437319 16 H 4.411567 4.222193 5.355287 3.484576 3.694160 11 12 13 14 15 11 H 0.000000 12 C 2.137980 0.000000 13 H 2.500420 1.075684 0.000000 14 C 3.243729 1.316412 2.070237 0.000000 15 H 3.578814 2.093139 3.040471 1.074777 0.000000 16 H 4.141515 2.092194 2.413431 1.073431 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385724 2.707606 -0.366054 2 1 0 0.383374 3.332346 -1.238950 3 1 0 0.196002 3.198489 0.571062 4 6 0 0.612935 1.412979 -0.438568 5 1 0 0.805868 0.961352 -1.395598 6 6 0 0.612935 0.478621 0.747460 7 1 0 1.515602 -0.123742 0.742379 8 1 0 0.603104 1.058370 1.664078 9 6 0 -0.612935 -0.478621 0.747460 10 1 0 -0.603104 -1.058370 1.664078 11 1 0 -1.515602 0.123742 0.742379 12 6 0 -0.612935 -1.412979 -0.438568 13 1 0 -0.805868 -0.961352 -1.395598 14 6 0 -0.385724 -2.707606 -0.366054 15 1 0 -0.196002 -3.198489 0.571062 16 1 0 -0.383374 -3.332346 -1.238950 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403580 1.6560784 1.5524579 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17195 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73718 -0.65877 -0.64045 -0.61206 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53457 -0.50905 -0.47432 Alpha occ. eigenvalues -- -0.45907 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18511 0.18931 0.28320 0.29466 0.31106 Alpha virt. eigenvalues -- 0.32009 0.33530 0.34621 0.36218 0.37549 Alpha virt. eigenvalues -- 0.38048 0.39779 0.45081 0.49786 0.52817 Alpha virt. eigenvalues -- 0.58394 0.61658 0.85078 0.89126 0.94312 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01037 1.02241 1.03403 Alpha virt. eigenvalues -- 1.09216 1.09388 1.11378 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20937 1.28288 1.30804 1.33161 Alpha virt. eigenvalues -- 1.34872 1.37776 1.39438 1.41418 1.43200 Alpha virt. eigenvalues -- 1.43667 1.45672 1.63143 1.64854 1.67816 Alpha virt. eigenvalues -- 1.72746 1.76911 1.99122 2.09029 2.35745 Alpha virt. eigenvalues -- 2.49753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196566 0.396487 0.399740 0.541304 -0.041790 -0.081029 2 H 0.396487 0.466163 -0.021691 -0.051311 -0.001997 0.002588 3 H 0.399740 -0.021691 0.469885 -0.054866 0.002280 -0.001877 4 C 0.541304 -0.051311 -0.054866 5.292893 0.398319 0.269589 5 H -0.041790 -0.001997 0.002280 0.398319 0.454064 -0.038307 6 C -0.081029 0.002588 -0.001877 0.269589 -0.038307 5.452898 7 H 0.001476 -0.000060 0.000056 -0.046037 -0.000701 0.382209 8 H 0.001131 0.000060 0.002309 -0.050720 0.002158 0.391622 9 C 0.000612 -0.000067 0.000052 -0.089710 -0.000602 0.249710 10 H -0.000035 0.000001 -0.000002 0.003775 -0.000032 -0.039380 11 H 0.001360 -0.000012 0.000085 -0.000136 0.000242 -0.048045 12 C 0.000114 0.000002 0.000000 0.000248 0.001725 -0.089710 13 H 0.000110 -0.000002 0.000000 0.001725 0.000279 -0.000602 14 C 0.000000 0.000000 0.000000 0.000114 0.000110 0.000612 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 16 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.000067 7 8 9 10 11 12 1 C 0.001476 0.001131 0.000612 -0.000035 0.001360 0.000114 2 H -0.000060 0.000060 -0.000067 0.000001 -0.000012 0.000002 3 H 0.000056 0.002309 0.000052 -0.000002 0.000085 0.000000 4 C -0.046037 -0.050720 -0.089710 0.003775 -0.000136 0.000248 5 H -0.000701 0.002158 -0.000602 -0.000032 0.000242 0.001725 6 C 0.382209 0.391622 0.249710 -0.039380 -0.048045 -0.089710 7 H 0.503058 -0.022052 -0.048045 -0.000589 0.003404 -0.000136 8 H -0.022052 0.496368 -0.039380 -0.002240 -0.000589 0.003775 9 C -0.048045 -0.039380 5.452898 0.391622 0.382209 0.269589 10 H -0.000589 -0.002240 0.391622 0.496368 -0.022052 -0.050720 11 H 0.003404 -0.000589 0.382209 -0.022052 0.503058 -0.046037 12 C -0.000136 0.003775 0.269589 -0.050720 -0.046037 5.292893 13 H 0.000242 -0.000032 -0.038307 0.002158 -0.000701 0.398319 14 C 0.001360 -0.000035 -0.081029 0.001131 0.001476 0.541304 15 H 0.000085 -0.000002 -0.001877 0.002309 0.000056 -0.054866 16 H -0.000012 0.000001 0.002588 0.000060 -0.000060 -0.051311 13 14 15 16 1 C 0.000110 0.000000 0.000000 0.000000 2 H -0.000002 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.001725 0.000114 0.000000 0.000002 5 H 0.000279 0.000110 0.000000 -0.000002 6 C -0.000602 0.000612 0.000052 -0.000067 7 H 0.000242 0.001360 0.000085 -0.000012 8 H -0.000032 -0.000035 -0.000002 0.000001 9 C -0.038307 -0.081029 -0.001877 0.002588 10 H 0.002158 0.001131 0.002309 0.000060 11 H -0.000701 0.001476 0.000056 -0.000060 12 C 0.398319 0.541304 -0.054866 -0.051311 13 H 0.454064 -0.041790 0.002280 -0.001997 14 C -0.041790 5.196566 0.399740 0.396487 15 H 0.002280 0.399740 0.469885 -0.021691 16 H -0.001997 0.396487 -0.021691 0.466163 Mulliken charges: 1 1 C -0.416044 2 H 0.209840 3 H 0.204029 4 C -0.215188 5 H 0.224255 6 C -0.450262 7 H 0.225743 8 H 0.217626 9 C -0.450262 10 H 0.217626 11 H 0.225743 12 C -0.215188 13 H 0.224255 14 C -0.416044 15 H 0.204029 16 H 0.209840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002175 4 C 0.009067 6 C -0.006892 9 C -0.006892 12 C 0.009067 14 C -0.002175 Electronic spatial extent (au): = 815.9358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3093 YY= -38.0562 ZZ= -36.5637 XY= -1.4235 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3329 YY= 0.9202 ZZ= 2.4127 XY= -1.4235 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6791 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9077 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0954 XYZ= -1.0433 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.5000 YYYY= -798.1497 ZZZZ= -147.2624 XXXY= -97.9755 XXXZ= 0.0000 YYYX= -93.9830 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -187.0534 XXZZ= -48.6103 YYZZ= -150.4794 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -25.3214 N-N= 2.164644066454D+02 E-N=-9.711157290971D+02 KE= 2.312814771700D+02 Symmetry A KE= 1.167039137687D+02 Symmetry B KE= 1.145775634013D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RHF|3-21G|C6H10|XJ1213|29-Feb-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-4.8054796229,-0.0142069009,0.2925171511|H,-4.42608 71536,-1.0067751706,0.1404542459|H,-5.4638623362,0.1203425569,1.131310 3275|C,-4.4859579765,0.9819676872,-0.5065343037|H,-3.8292815896,0.8036 820703,-1.339652317|C,-4.9713524797,2.401594543,-0.3370067126|H,-5.375 4530395,2.7676851772,-1.2752792828|H,-5.7655829224,2.426089807,0.40122 93254|C,-3.8374886428,3.3652777985,0.115469185|H,-4.2657570962,4.34358 30884,0.304940432|H,-3.4266120685,2.9936288843,1.0485996991|C,-2.74107 03845,3.4873634307,-0.9153799498|H,-2.1213506179,2.6186372476,-1.05086 97724|C,-2.5182618551,4.5628705791,-1.6410395483|H,-3.1097153505,5.453 5461308,-1.5313802071|H,-1.7334671251,4.6004706504,-2.3724334294||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-231.6915303|RMSD=6.993e-009|RMSF=1. 866e-005|Dipole=-0.0336025,0.0275637,0.0254997|Quadrupole=-0.7037112,0 .7047171,-0.0010059,-1.339005,-1.8437267,-0.587263|PG=C02 [X(C6H10)]|| @ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 29 15:05:03 2016.