Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11916. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 29-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\hexadiene_gauche3.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------- Optimisation of 1,5-hexadiene gauche 3 -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.64197 -0.52502 -3.40231 C 0.75772 -1.05787 -3.76084 H -0.58467 0.52565 -3.20811 H -1.31052 -0.70083 -4.21903 H 1.11898 -0.55323 -4.63247 H 1.42627 -0.88206 -2.94412 C -1.16191 -1.25132 -2.14782 C -2.49297 -1.4403 -1.97709 H -0.47224 -1.60674 -1.41098 H -2.85423 -1.94494 -1.10547 H -3.18264 -1.08488 -2.71393 C 0.67525 -2.57004 -4.04034 C 1.53484 -3.14512 -4.91611 H -0.06074 -3.16666 -3.54308 H 1.47754 -4.19578 -5.11031 H 2.27083 -2.5485 -5.41337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(2,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(2,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -60.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 180.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,2,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 30.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 90.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -90.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 150.0 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 150.0 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -30.0 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 30.0 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -150.0 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -90.0 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 90.0 estimate D2E/DX2 ! ! D22 D(1,7,8,10) 180.0 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 180.0 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -180.0 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 180.0 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 -0.641969 -0.525021 -3.402308 2 6 0 0.757721 -1.057866 -3.760839 3 1 0 -0.584668 0.525647 -3.208107 4 1 0 -1.310521 -0.700830 -4.219026 5 1 0 1.118982 -0.553231 -4.632466 6 1 0 1.426273 -0.882057 -2.944120 7 6 0 -1.161914 -1.251318 -2.147816 8 6 0 -2.492969 -1.440303 -1.977094 9 1 0 -0.472239 -1.606739 -1.410982 10 1 0 -2.854230 -1.944938 -1.105467 11 1 0 -3.182644 -1.084882 -2.713928 12 6 0 0.675250 -2.570042 -4.040343 13 6 0 1.534839 -3.145117 -4.916107 14 1 0 -0.060740 -3.166658 -3.543083 15 1 0 1.477538 -4.195785 -5.110308 16 1 0 2.270829 -2.548501 -5.413367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 2.468846 2.468846 0.000000 6 H 2.148263 1.070000 2.468846 3.024610 1.747303 7 C 1.540000 2.514809 2.148263 2.148263 3.444314 8 C 2.509019 3.727598 3.003658 2.640315 4.569911 9 H 2.272510 2.708485 2.790944 3.067328 3.744306 10 H 3.490808 4.569911 3.959267 3.691218 5.492083 11 H 2.691159 4.077159 3.096368 2.432624 4.739981 12 C 2.514809 1.540000 3.444314 2.732978 2.148263 13 C 3.727598 2.509019 4.569911 3.815302 2.640315 14 H 2.708485 2.272510 3.744306 2.845902 3.067328 15 H 4.569911 3.490808 5.492083 4.558768 3.691218 16 H 4.077159 2.691159 4.739981 4.203142 2.432624 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 C 4.075197 1.355200 0.000000 9 H 2.545589 1.070000 2.105120 0.000000 10 H 4.778395 2.105120 1.070000 2.425200 0.000000 11 H 4.619116 2.105120 1.070000 3.052261 1.853294 12 C 2.148263 2.948875 3.946000 3.026256 4.632654 13 C 3.003658 4.303765 5.269480 4.322138 5.935093 14 H 2.790944 2.613022 3.368733 2.673674 3.903608 15 H 3.959267 4.940947 5.759742 4.918313 6.314212 16 H 3.096368 4.912254 5.977445 4.942715 6.722241 11 12 13 14 15 11 H 0.000000 12 C 4.341477 0.000000 13 C 5.599000 1.355200 0.000000 14 H 3.842860 1.070000 2.105120 0.000000 15 H 6.094067 2.105120 1.070000 2.425200 0.000000 16 H 6.258556 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692824 0.932272 -0.322322 2 6 0 0.745134 0.919489 0.228780 3 1 0 -1.116232 1.906204 -0.191628 4 1 0 -0.677895 0.686651 -1.363642 5 1 0 1.335756 1.638920 -0.298938 6 1 0 0.730205 1.165110 1.270100 7 6 0 -1.542877 -0.103171 0.437197 8 6 0 -2.577954 -0.717780 -0.185248 9 1 0 -1.316252 -0.337336 1.456367 10 1 0 -3.168575 -1.437210 0.342470 11 1 0 -2.804580 -0.483614 -1.204418 12 6 0 1.354526 -0.482245 0.040679 13 6 0 2.690451 -0.621743 -0.139352 14 1 0 0.723152 -1.346037 0.052128 15 1 0 3.113859 -1.595675 -0.270046 16 1 0 3.321824 0.242049 -0.150802 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1949558 1.7598772 1.5583797 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8553165981 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722697. 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) = -231.680690659 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17883 -11.17406 -11.16593 -11.16548 -11.16141 Alpha occ. eigenvalues -- -11.15727 -1.09575 -1.03809 -0.97241 -0.85530 Alpha occ. eigenvalues -- -0.77420 -0.75116 -0.64629 -0.62387 -0.61109 Alpha occ. eigenvalues -- -0.59943 -0.54921 -0.52992 -0.49958 -0.47612 Alpha occ. eigenvalues -- -0.46790 -0.35641 -0.34821 Alpha virt. eigenvalues -- 0.17124 0.18739 0.29173 0.29863 0.30381 Alpha virt. eigenvalues -- 0.31080 0.32515 0.36347 0.36723 0.37271 Alpha virt. eigenvalues -- 0.38918 0.40144 0.44990 0.48587 0.51226 Alpha virt. eigenvalues -- 0.56574 0.56869 0.86596 0.90685 0.93731 Alpha virt. eigenvalues -- 0.97794 0.98906 1.01442 1.02046 1.02742 Alpha virt. eigenvalues -- 1.06019 1.09813 1.10004 1.10640 1.15910 Alpha virt. eigenvalues -- 1.18337 1.19696 1.31018 1.32909 1.35946 Alpha virt. eigenvalues -- 1.36977 1.38035 1.40272 1.41514 1.44087 Alpha virt. eigenvalues -- 1.44840 1.51050 1.56172 1.65866 1.66399 Alpha virt. eigenvalues -- 1.74410 1.76708 2.01809 2.08726 2.24283 Alpha virt. eigenvalues -- 2.53744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.446335 0.248611 0.387249 0.389456 -0.039105 -0.046765 2 C 0.248611 5.448924 -0.042987 -0.042144 0.395193 0.384550 3 H 0.387249 -0.042987 0.490427 -0.021378 -0.001541 -0.001435 4 H 0.389456 -0.042144 -0.021378 0.484241 -0.001289 0.003274 5 H -0.039105 0.395193 -0.001541 -0.001289 0.480606 -0.021844 6 H -0.046765 0.384550 -0.001435 0.003274 -0.021844 0.502964 7 C 0.272556 -0.088569 -0.046075 -0.046859 0.003823 -0.002003 8 C -0.084069 0.002681 -0.001143 -0.000018 -0.000063 0.000031 9 H -0.032774 -0.002099 0.001007 0.001736 0.000029 0.001851 10 H 0.002611 -0.000076 -0.000058 0.000058 0.000001 0.000001 11 H -0.001363 0.000019 0.000254 0.001619 0.000001 0.000002 12 C -0.089802 0.270990 0.004117 -0.000067 -0.045176 -0.048435 13 C 0.002707 -0.084349 -0.000049 0.000188 -0.000328 -0.001252 14 H -0.004335 -0.031507 0.000094 0.000496 0.001549 0.001099 15 H -0.000074 0.002630 0.000000 -0.000003 0.000062 -0.000062 16 H 0.000004 -0.001385 0.000000 0.000009 0.001607 0.000284 7 8 9 10 11 12 1 C 0.272556 -0.084069 -0.032774 0.002611 -0.001363 -0.089802 2 C -0.088569 0.002681 -0.002099 -0.000076 0.000019 0.270990 3 H -0.046075 -0.001143 0.001007 -0.000058 0.000254 0.004117 4 H -0.046859 -0.000018 0.001736 0.000058 0.001619 -0.000067 5 H 0.003823 -0.000063 0.000029 0.000001 0.000001 -0.045176 6 H -0.002003 0.000031 0.001851 0.000001 0.000002 -0.048435 7 C 5.307826 0.537397 0.397992 -0.051294 -0.054026 -0.005981 8 C 0.537397 5.214323 -0.038507 0.393950 0.400032 -0.000387 9 H 0.397992 -0.038507 0.443255 -0.001271 0.001957 0.000127 10 H -0.051294 0.393950 -0.001271 0.464194 -0.018763 -0.000002 11 H -0.054026 0.400032 0.001957 -0.018763 0.461016 -0.000002 12 C -0.005981 -0.000387 0.000127 -0.000002 -0.000002 5.311986 13 C 0.000104 0.000012 -0.000025 0.000000 0.000000 0.538754 14 H 0.004838 0.000844 0.000157 0.000027 0.000012 0.394423 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051284 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.054627 13 14 15 16 1 C 0.002707 -0.004335 -0.000074 0.000004 2 C -0.084349 -0.031507 0.002630 -0.001385 3 H -0.000049 0.000094 0.000000 0.000000 4 H 0.000188 0.000496 -0.000003 0.000009 5 H -0.000328 0.001549 0.000062 0.001607 6 H -0.001252 0.001099 -0.000062 0.000284 7 C 0.000104 0.004838 0.000000 -0.000002 8 C 0.000012 0.000844 0.000000 0.000000 9 H -0.000025 0.000157 0.000000 0.000000 10 H 0.000000 0.000027 0.000000 0.000000 11 H 0.000000 0.000012 0.000000 0.000000 12 C 0.538754 0.394423 -0.051284 -0.054627 13 C 5.212627 -0.036862 0.394393 0.400392 14 H -0.036862 0.428356 -0.001150 0.001878 15 H 0.394393 -0.001150 0.465251 -0.019057 16 H 0.400392 0.001878 -0.019057 0.465645 Mulliken charges: 1 1 C -0.451244 2 C -0.460480 3 H 0.231518 4 H 0.230682 5 H 0.226477 6 H 0.227743 7 C -0.229727 8 C -0.425081 9 H 0.226565 10 H 0.210623 11 H 0.209243 12 C -0.224634 13 C -0.426312 14 H 0.240081 15 H 0.209293 16 H 0.205252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010957 2 C -0.006260 7 C -0.003161 8 C -0.005215 12 C 0.015448 13 C -0.011767 Electronic spatial extent (au): = 807.1498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1073 Y= 0.3213 Z= 0.0413 Tot= 0.3413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6870 YY= -37.9281 ZZ= -39.4052 XY= 1.5013 XZ= 0.1656 YZ= -0.5361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6802 YY= 1.0786 ZZ= -0.3985 XY= 1.5013 XZ= 0.1656 YZ= -0.5361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3787 YYY= 0.4487 ZZZ= 0.7923 XYY= 2.1848 XXY= -4.2029 XXZ= -4.2057 XZZ= -6.1301 YZZ= 1.1361 YYZ= 0.2316 XYZ= 1.9322 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -835.2915 YYYY= -187.2898 ZZZZ= -79.2650 XXXY= 20.4574 XXXZ= 1.5537 YYYX= -4.5770 YYYZ= -1.5140 ZZZX= 3.4499 ZZZY= -0.6589 XXYY= -160.5271 XXZZ= -160.8945 YYZZ= -47.7220 XXYZ= -2.1739 YYXZ= -4.5381 ZZXY= 4.7563 N-N= 2.158553165981D+02 E-N=-9.698064474879D+02 KE= 2.311302372224D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012509046 -0.015763024 0.022978598 2 6 -0.021122825 -0.021628509 -0.001527752 3 1 -0.000633320 0.011399514 0.001386742 4 1 -0.006768756 0.000290965 -0.006185301 5 1 0.006687076 0.003337980 -0.006662064 6 1 0.007235313 0.003245311 0.008097938 7 6 -0.059066920 0.005904259 -0.011990495 8 6 0.054215829 0.002897254 0.000118078 9 1 0.004901020 0.001676773 0.000581291 10 1 -0.005818488 0.000193863 0.000340148 11 1 -0.004901808 -0.001628938 0.000767932 12 6 0.045669307 -0.004136329 -0.039199031 13 6 -0.037654992 0.016403342 0.035603407 14 1 -0.002296653 0.002264671 0.003043893 15 1 0.004103452 -0.001733492 -0.003524833 16 1 0.002942718 -0.002723639 -0.003828552 ------------------------------------------------------------------- Cartesian Forces: Max 0.059066920 RMS 0.018070893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042770011 RMS 0.009151993 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.56859231D-02 EMin= 2.36824091D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06654503 RMS(Int)= 0.00205098 Iteration 2 RMS(Cart)= 0.00267763 RMS(Int)= 0.00018511 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00018509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00864 0.00000 0.02871 0.02871 2.93889 R2 2.02201 0.01141 0.00000 0.02941 0.02941 2.05142 R3 2.02201 0.00890 0.00000 0.02295 0.02295 2.04495 R4 2.91018 -0.00896 0.00000 -0.02977 -0.02977 2.88041 R5 2.02201 0.00926 0.00000 0.02386 0.02386 2.04587 R6 2.02201 0.01124 0.00000 0.02896 0.02896 2.05096 R7 2.91018 -0.00914 0.00000 -0.03038 -0.03038 2.87980 R8 2.56096 -0.04277 0.00000 -0.07707 -0.07707 2.48389 R9 2.02201 0.00300 0.00000 0.00774 0.00774 2.02975 R10 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R11 2.02201 0.00209 0.00000 0.00539 0.00539 2.02739 R12 2.56096 -0.04274 0.00000 -0.07701 -0.07701 2.48395 R13 2.02201 0.00173 0.00000 0.00446 0.00446 2.02647 R14 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 R15 2.02201 0.00228 0.00000 0.00589 0.00589 2.02790 A1 1.91063 -0.00201 0.00000 -0.00237 -0.00227 1.90837 A2 1.91063 -0.00293 0.00000 -0.00604 -0.00628 1.90436 A3 1.91063 0.01236 0.00000 0.05923 0.05900 1.96963 A4 1.91063 0.00057 0.00000 -0.02003 -0.02034 1.89029 A5 1.91063 -0.00469 0.00000 -0.02207 -0.02245 1.88819 A6 1.91063 -0.00330 0.00000 -0.00872 -0.00919 1.90144 A7 1.91063 -0.00073 0.00000 0.00493 0.00518 1.91581 A8 1.91063 -0.00373 0.00000 -0.01109 -0.01155 1.89908 A9 1.91063 0.01166 0.00000 0.05673 0.05644 1.96707 A10 1.91063 0.00022 0.00000 -0.02310 -0.02332 1.88731 A11 1.91063 -0.00558 0.00000 -0.03035 -0.03075 1.87989 A12 1.91063 -0.00184 0.00000 0.00289 0.00248 1.91311 A13 2.09440 0.01565 0.00000 0.06638 0.06636 2.16076 A14 2.09440 -0.01188 0.00000 -0.05627 -0.05629 2.03810 A15 2.09440 -0.00377 0.00000 -0.01011 -0.01014 2.08426 A16 2.09440 0.00406 0.00000 0.02311 0.02311 2.11751 A17 2.09440 0.00275 0.00000 0.01564 0.01564 2.11004 A18 2.09440 -0.00681 0.00000 -0.03876 -0.03876 2.05564 A19 2.09440 0.01455 0.00000 0.06175 0.06175 2.15614 A20 2.09440 -0.01138 0.00000 -0.05426 -0.05426 2.04014 A21 2.09440 -0.00317 0.00000 -0.00749 -0.00749 2.08690 A22 2.09440 0.00370 0.00000 0.02107 0.02107 2.11546 A23 2.09440 0.00323 0.00000 0.01840 0.01840 2.11279 A24 2.09440 -0.00693 0.00000 -0.03947 -0.03947 2.05493 D1 -1.04720 0.00239 0.00000 0.05914 0.05941 -0.98779 D2 1.04720 -0.00007 0.00000 0.02707 0.02716 1.07436 D3 3.14159 0.00253 0.00000 0.05856 0.05852 -3.08307 D4 1.04720 0.00006 0.00000 0.02946 0.02954 1.07674 D5 -3.14159 -0.00240 0.00000 -0.00261 -0.00271 3.13889 D6 -1.04720 0.00020 0.00000 0.02887 0.02866 -1.01854 D7 3.14159 0.00180 0.00000 0.05135 0.05148 -3.09011 D8 -1.04720 -0.00066 0.00000 0.01928 0.01923 -1.02796 D9 1.04720 0.00194 0.00000 0.05077 0.05060 1.09780 D10 -2.61799 0.00086 0.00000 0.04498 0.04488 -2.57311 D11 0.52360 0.00123 0.00000 0.05826 0.05804 0.58164 D12 1.57080 -0.00137 0.00000 0.02513 0.02545 1.59625 D13 -1.57080 -0.00100 0.00000 0.03841 0.03861 -1.53219 D14 -0.52360 0.00282 0.00000 0.06851 0.06848 -0.45512 D15 2.61799 0.00319 0.00000 0.08180 0.08163 2.69963 D16 2.61799 -0.00009 0.00000 -0.03038 -0.03077 2.58723 D17 -0.52360 -0.00003 0.00000 -0.02799 -0.02840 -0.55200 D18 0.52360 -0.00292 0.00000 -0.05256 -0.05223 0.47137 D19 -2.61799 -0.00286 0.00000 -0.05018 -0.04986 -2.66786 D20 -1.57080 0.00135 0.00000 -0.00745 -0.00736 -1.57816 D21 1.57080 0.00142 0.00000 -0.00506 -0.00500 1.56580 D22 3.14159 0.00080 0.00000 0.02100 0.02110 -3.12049 D23 0.00000 0.00084 0.00000 0.02208 0.02218 0.02217 D24 0.00000 0.00043 0.00000 0.00772 0.00762 0.00762 D25 3.14159 0.00047 0.00000 0.00879 0.00869 -3.13290 D26 -3.14159 -0.00024 0.00000 -0.00527 -0.00526 3.13634 D27 0.00000 -0.00039 0.00000 -0.00887 -0.00885 -0.00885 D28 0.00000 -0.00031 0.00000 -0.00766 -0.00768 -0.00768 D29 3.14159 -0.00046 0.00000 -0.01126 -0.01128 3.13032 Item Value Threshold Converged? Maximum Force 0.042770 0.000450 NO RMS Force 0.009152 0.000300 NO Maximum Displacement 0.211410 0.001800 NO RMS Displacement 0.065848 0.001200 NO Predicted change in Energy=-8.535249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646907 -0.552376 -3.379075 2 6 0 0.760765 -1.102798 -3.745296 3 1 0 -0.579944 0.516435 -3.201292 4 1 0 -1.319167 -0.717104 -4.210918 5 1 0 1.150320 -0.570079 -4.603517 6 1 0 1.431430 -0.932662 -2.909121 7 6 0 -1.232276 -1.206163 -2.132788 8 6 0 -2.517334 -1.414455 -1.951298 9 1 0 -0.537568 -1.494865 -1.366165 10 1 0 -2.888023 -1.861253 -1.048998 11 1 0 -3.231258 -1.142653 -2.704585 12 6 0 0.740401 -2.586861 -4.090958 13 6 0 1.556727 -3.141579 -4.959100 14 1 0 0.011367 -3.191920 -3.588592 15 1 0 1.512679 -4.192475 -5.170713 16 1 0 2.288326 -2.556835 -5.482947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555193 0.000000 3 H 1.085564 2.171488 0.000000 4 H 1.082142 2.166029 1.757104 0.000000 5 H 2.174764 1.082628 2.478016 2.504819 0.000000 6 H 2.164477 1.085323 2.496172 3.050725 1.755410 7 C 1.524246 2.565752 2.129456 2.136669 3.490827 8 C 2.506037 3.749866 3.007374 2.650997 4.604228 9 H 2.225320 2.738550 2.723016 3.050973 3.766251 10 H 3.487838 4.599884 3.951329 3.710543 5.532626 11 H 2.735367 4.125642 3.166821 2.471077 4.809575 12 C 2.563304 1.523922 3.487874 2.784277 2.120886 13 C 3.749194 2.502699 4.586537 3.835182 2.627588 14 H 2.728445 2.224992 3.775123 2.877903 3.033371 15 H 4.596096 3.484723 5.516478 4.584622 3.684395 16 H 4.130342 2.732599 4.783086 4.244605 2.452683 6 7 8 9 10 6 H 0.000000 7 C 2.787979 0.000000 8 C 4.091734 1.314419 0.000000 9 H 2.563931 1.074095 2.065991 0.000000 10 H 4.793747 2.084524 1.072933 2.399890 0.000000 11 H 4.671894 2.080124 1.072850 3.028431 1.837163 12 C 2.147239 3.103581 4.070076 3.201587 4.790145 13 C 3.016195 4.417286 5.350496 4.472910 6.056727 14 H 2.753636 2.758487 3.497777 2.849651 4.077582 15 H 3.968348 5.067724 5.858586 5.094624 6.464465 16 H 3.161770 5.044058 6.072227 5.105032 6.851155 11 12 13 14 15 11 H 0.000000 12 C 4.447678 0.000000 13 C 5.657150 1.314447 0.000000 14 H 3.936443 1.072362 2.066147 0.000000 15 H 6.155334 2.083334 1.072894 2.399615 0.000000 16 H 6.339165 2.081972 1.073116 3.029267 1.836964 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701315 0.892582 -0.331747 2 6 0 0.750654 0.885692 0.225357 3 1 0 -1.116776 1.891316 -0.240247 4 1 0 -0.679513 0.628337 -1.380904 5 1 0 1.346225 1.624615 -0.295577 6 1 0 0.723357 1.153908 1.276662 7 6 0 -1.621898 -0.074758 0.403171 8 6 0 -2.618113 -0.713524 -0.168870 9 1 0 -1.435030 -0.218938 1.451013 10 1 0 -3.253799 -1.371678 0.391416 11 1 0 -2.821171 -0.593197 -1.215434 12 6 0 1.437901 -0.464320 0.059534 13 6 0 2.731095 -0.602340 -0.131178 14 1 0 0.813335 -1.334994 0.102020 15 1 0 3.176761 -1.572362 -0.238609 16 1 0 3.376671 0.252989 -0.187941 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5975010 1.6844120 1.5098504 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3570838614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\hexadiene_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.011765 0.002033 -0.001162 Ang= 1.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722599. 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) = -231.688923494 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002847782 -0.005831647 0.003927625 2 6 -0.006165464 -0.005389868 -0.000093695 3 1 0.001856202 0.000599063 -0.001671353 4 1 -0.000925291 0.001953276 -0.001445030 5 1 0.000794323 0.003687356 0.001434417 6 1 0.000437283 0.000256787 0.000805322 7 6 0.002918565 0.001259673 -0.005505088 8 6 0.001263152 -0.001377277 0.000233885 9 1 0.002574985 0.001453727 0.001051303 10 1 -0.002137391 0.000434130 -0.000589015 11 1 -0.003066027 -0.000914064 0.000707435 12 6 -0.000703717 0.005937415 0.001426034 13 6 -0.001798195 -0.000319722 0.000309391 14 1 -0.001525574 -0.000089863 0.002877617 15 1 0.001909900 0.000055094 -0.001347398 16 1 0.001719466 -0.001714080 -0.002121449 ------------------------------------------------------------------- Cartesian Forces: Max 0.006165464 RMS 0.002468564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006458604 RMS 0.002010561 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= -8.23D-03 DEPred=-8.54D-03 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 5.0454D-01 8.9117D-01 Trust test= 9.65D-01 RLast= 2.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00241 0.01244 0.01245 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03958 Eigenvalues --- 0.03984 0.05274 0.05298 0.09229 0.09345 Eigenvalues --- 0.12770 0.12864 0.14626 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.20791 0.22000 Eigenvalues --- 0.22006 0.23427 0.27860 0.28519 0.29446 Eigenvalues --- 0.36650 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37500 Eigenvalues --- 0.53929 0.60218 RFO step: Lambda=-2.83714470D-03 EMin= 2.33992196D-03 Quartic linear search produced a step of 0.03922. Iteration 1 RMS(Cart)= 0.12213013 RMS(Int)= 0.00671694 Iteration 2 RMS(Cart)= 0.00896402 RMS(Int)= 0.00005432 Iteration 3 RMS(Cart)= 0.00003774 RMS(Int)= 0.00004141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93889 -0.00646 0.00113 -0.02145 -0.02032 2.91856 R2 2.05142 0.00043 0.00115 0.00268 0.00383 2.05525 R3 2.04495 0.00139 0.00090 0.00495 0.00585 2.05080 R4 2.88041 -0.00432 -0.00117 -0.01681 -0.01798 2.86243 R5 2.04587 0.00096 0.00094 0.00384 0.00478 2.05065 R6 2.05096 0.00093 0.00114 0.00401 0.00515 2.05611 R7 2.87980 -0.00402 -0.00119 -0.01580 -0.01699 2.86281 R8 2.48389 0.00420 -0.00302 0.00392 0.00090 2.48479 R9 2.02975 0.00203 0.00030 0.00591 0.00621 2.03596 R10 2.02755 0.00006 0.00022 0.00045 0.00067 2.02822 R11 2.02739 0.00131 0.00021 0.00385 0.00406 2.03145 R12 2.48395 0.00406 -0.00302 0.00367 0.00065 2.48459 R13 2.02647 0.00244 0.00018 0.00686 0.00703 2.03350 R14 2.02748 0.00013 0.00021 0.00064 0.00086 2.02833 R15 2.02790 0.00127 0.00023 0.00377 0.00400 2.03190 A1 1.90837 -0.00057 -0.00009 -0.01298 -0.01304 1.89532 A2 1.90436 0.00091 -0.00025 0.00383 0.00359 1.90795 A3 1.96963 -0.00331 0.00231 -0.01073 -0.00841 1.96122 A4 1.89029 -0.00099 -0.00080 -0.01001 -0.01093 1.87936 A5 1.88819 0.00230 -0.00088 0.01376 0.01279 1.90097 A6 1.90144 0.00172 -0.00036 0.01607 0.01567 1.91711 A7 1.91581 -0.00108 0.00020 -0.00982 -0.00961 1.90621 A8 1.89908 0.00132 -0.00045 -0.00082 -0.00134 1.89774 A9 1.96707 -0.00339 0.00221 -0.01107 -0.00886 1.95821 A10 1.88731 -0.00105 -0.00091 -0.01090 -0.01194 1.87538 A11 1.87989 0.00370 -0.00121 0.03283 0.03161 1.91150 A12 1.91311 0.00056 0.00010 -0.00023 -0.00020 1.91292 A13 2.16076 0.00281 0.00260 0.01616 0.01874 2.17949 A14 2.03810 -0.00330 -0.00221 -0.02115 -0.02337 2.01473 A15 2.08426 0.00049 -0.00040 0.00486 0.00444 2.08869 A16 2.11751 0.00100 0.00091 0.00737 0.00828 2.12579 A17 2.11004 0.00253 0.00061 0.01665 0.01726 2.12730 A18 2.05564 -0.00353 -0.00152 -0.02402 -0.02554 2.03009 A19 2.15614 0.00286 0.00242 0.01619 0.01859 2.17474 A20 2.04014 -0.00330 -0.00213 -0.02095 -0.02310 2.01704 A21 2.08690 0.00044 -0.00029 0.00479 0.00447 2.09137 A22 2.11546 0.00113 0.00083 0.00814 0.00897 2.12443 A23 2.11279 0.00243 0.00072 0.01616 0.01688 2.12967 A24 2.05493 -0.00357 -0.00155 -0.02429 -0.02584 2.02908 D1 -0.98779 0.00158 0.00233 0.05459 0.05692 -0.93087 D2 1.07436 0.00046 0.00107 0.03523 0.03632 1.11068 D3 -3.08307 -0.00014 0.00230 0.02704 0.02936 -3.05371 D4 1.07674 0.00058 0.00116 0.03717 0.03832 1.11506 D5 3.13889 -0.00053 -0.00011 0.01781 0.01772 -3.12658 D6 -1.01854 -0.00113 0.00112 0.00962 0.01076 -1.00778 D7 -3.09011 0.00122 0.00202 0.05319 0.05517 -3.03494 D8 -1.02796 0.00010 0.00075 0.03383 0.03458 -0.99339 D9 1.09780 -0.00050 0.00198 0.02565 0.02761 1.12541 D10 -2.57311 0.00039 0.00176 0.16695 0.16872 -2.40439 D11 0.58164 0.00055 0.00228 0.17869 0.18090 0.76254 D12 1.59625 0.00162 0.00100 0.18062 0.18174 1.77799 D13 -1.53219 0.00179 0.00151 0.19237 0.19392 -1.33827 D14 -0.45512 0.00057 0.00269 0.17604 0.17871 -0.27640 D15 2.69963 0.00074 0.00320 0.18778 0.19090 2.89053 D16 2.58723 -0.00080 -0.00121 -0.11247 -0.11374 2.47349 D17 -0.55200 -0.00098 -0.00111 -0.12475 -0.12585 -0.67785 D18 0.47137 0.00016 -0.00205 -0.11564 -0.11769 0.35369 D19 -2.66786 -0.00003 -0.00196 -0.12792 -0.12980 -2.79766 D20 -1.57816 -0.00100 -0.00029 -0.12113 -0.12147 -1.69963 D21 1.56580 -0.00118 -0.00020 -0.13340 -0.13358 1.43222 D22 -3.12049 0.00039 0.00083 0.01673 0.01761 -3.10288 D23 0.02217 0.00033 0.00087 0.01445 0.01538 0.03755 D24 0.00762 0.00020 0.00030 0.00450 0.00475 0.01237 D25 -3.13290 0.00013 0.00034 0.00223 0.00252 -3.13038 D26 3.13634 -0.00033 -0.00021 -0.01452 -0.01477 3.12156 D27 -0.00885 -0.00019 -0.00035 -0.00998 -0.01038 -0.01923 D28 -0.00768 -0.00014 -0.00030 -0.00196 -0.00221 -0.00989 D29 3.13032 -0.00001 -0.00044 0.00257 0.00218 3.13250 Item Value Threshold Converged? Maximum Force 0.006459 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.513338 0.001800 NO RMS Displacement 0.122131 0.001200 NO Predicted change in Energy=-1.886353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610402 -0.520443 -3.372264 2 6 0 0.784333 -1.098795 -3.697087 3 1 0 -0.513147 0.551129 -3.213749 4 1 0 -1.267802 -0.669466 -4.222770 5 1 0 1.218148 -0.543119 -4.522068 6 1 0 1.430756 -0.958179 -2.833251 7 6 0 -1.220253 -1.146532 -2.135129 8 6 0 -2.478547 -1.510000 -2.018795 9 1 0 -0.550633 -1.267858 -1.299880 10 1 0 -2.867269 -1.917862 -1.105291 11 1 0 -3.174779 -1.414299 -2.832257 12 6 0 0.725042 -2.570040 -4.053384 13 6 0 1.453859 -3.142360 -4.986092 14 1 0 0.033703 -3.159929 -3.477156 15 1 0 1.387207 -4.194408 -5.188154 16 1 0 2.149324 -2.585479 -5.588036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544437 0.000000 3 H 1.087590 2.153909 0.000000 4 H 1.085239 2.161464 1.754275 0.000000 5 H 2.160129 1.085156 2.430321 2.507088 0.000000 6 H 2.156032 1.088049 2.490291 3.048989 1.752022 7 C 1.514731 2.541723 2.132012 2.141984 3.465167 8 C 2.510193 3.692172 3.088522 2.651397 4.568017 9 H 2.203855 2.749058 2.640647 3.068499 3.746508 10 H 3.490759 4.552195 4.010412 3.719605 5.500447 11 H 2.768866 4.064732 3.330575 2.474846 4.786671 12 C 2.539327 1.514933 3.461184 2.759040 2.138043 13 C 3.706759 2.507181 4.544467 3.755703 2.650836 14 H 2.718963 2.204560 3.760370 2.907277 3.056541 15 H 4.559157 3.488489 5.479940 4.517328 3.715395 16 H 4.097574 2.765704 4.750190 4.148712 2.484877 6 7 8 9 10 6 H 0.000000 7 C 2.747854 0.000000 8 C 4.031190 1.314894 0.000000 9 H 2.524486 1.077382 2.071792 0.000000 10 H 4.730736 2.090019 1.073287 2.413954 0.000000 11 H 4.628067 2.092333 1.074998 3.042330 1.824979 12 C 2.141227 3.080624 3.940331 3.302242 4.692684 13 C 3.066905 4.388871 5.189727 4.595639 5.935668 14 H 2.685903 2.725290 3.340730 2.943112 3.947671 15 H 4.002580 5.040769 5.674057 5.238185 6.320838 16 H 3.279221 5.034599 5.942502 5.235855 6.760690 11 12 13 14 15 11 H 0.000000 12 C 4.246821 0.000000 13 C 5.389758 1.314789 0.000000 14 H 3.709107 1.076084 2.072207 0.000000 15 H 5.838747 2.089196 1.073348 2.414464 0.000000 16 H 6.108360 2.093795 1.075233 3.043298 1.824659 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685627 0.904324 -0.384823 2 6 0 0.736260 0.909733 0.218081 3 1 0 -1.070852 1.921346 -0.373787 4 1 0 -0.635443 0.582122 -1.419913 5 1 0 1.342492 1.643400 -0.303244 6 1 0 0.673133 1.219137 1.259299 7 6 0 -1.635336 0.011061 0.386243 8 6 0 -2.513846 -0.800935 -0.159492 9 1 0 -1.575187 0.088585 1.459148 10 1 0 -3.187918 -1.387243 0.435331 11 1 0 -2.597533 -0.913601 -1.225289 12 6 0 1.399992 -0.449277 0.131060 13 6 0 2.673402 -0.642772 -0.132867 14 1 0 0.756691 -1.292736 0.311887 15 1 0 3.099712 -1.627285 -0.165565 16 1 0 3.345828 0.173471 -0.327073 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0131796 1.7603036 1.5571542 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2941329005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\hexadiene_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999469 0.032306 0.004285 -0.000795 Ang= 3.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722782. 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) = -231.691039402 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002104972 -0.000949741 0.000018346 2 6 0.000556326 -0.001682618 -0.001688005 3 1 0.000176896 -0.000470865 0.000291518 4 1 -0.000040712 0.000897072 0.000630220 5 1 0.000846878 -0.000296608 0.000919179 6 1 -0.000484034 -0.000454323 -0.000022215 7 6 0.002302413 0.002454962 -0.000956028 8 6 -0.001622211 -0.001710042 -0.000370464 9 1 -0.000266739 0.001096533 0.000341377 10 1 0.000022108 -0.000486587 -0.000097923 11 1 0.000116653 0.000267583 0.000314459 12 6 -0.000482078 0.001893652 0.002185406 13 6 0.000517771 -0.000479792 -0.001883967 14 1 0.000717934 0.000113581 0.000443030 15 1 -0.000165152 -0.000029457 -0.000268012 16 1 -0.000091080 -0.000163349 0.000143079 ------------------------------------------------------------------- Cartesian Forces: Max 0.002454962 RMS 0.001002436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001939211 RMS 0.000593403 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.12D-03 DEPred=-1.89D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-01 DXNew= 8.4853D-01 1.6776D+00 Trust test= 1.12D+00 RLast= 5.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00237 0.00241 0.01262 0.01295 Eigenvalues --- 0.02681 0.02681 0.02682 0.02751 0.03963 Eigenvalues --- 0.04001 0.05326 0.05340 0.09133 0.09590 Eigenvalues --- 0.12697 0.13068 0.15268 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16067 0.20780 0.21971 Eigenvalues --- 0.22002 0.23309 0.27333 0.28519 0.31902 Eigenvalues --- 0.37110 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37283 0.37781 Eigenvalues --- 0.53929 0.58842 RFO step: Lambda=-1.31422416D-03 EMin= 1.53720320D-03 Quartic linear search produced a step of 0.64471. Iteration 1 RMS(Cart)= 0.15176022 RMS(Int)= 0.02448760 Iteration 2 RMS(Cart)= 0.04413520 RMS(Int)= 0.00092885 Iteration 3 RMS(Cart)= 0.00138880 RMS(Int)= 0.00003721 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00003720 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91856 0.00173 -0.01310 0.01579 0.00268 2.92125 R2 2.05525 -0.00041 0.00247 -0.00234 0.00013 2.05537 R3 2.05080 -0.00059 0.00377 -0.00383 -0.00005 2.05075 R4 2.86243 -0.00152 -0.01159 -0.00210 -0.01369 2.84873 R5 2.05065 -0.00051 0.00308 -0.00315 -0.00007 2.05058 R6 2.05611 -0.00036 0.00332 -0.00263 0.00069 2.05681 R7 2.86281 -0.00146 -0.01095 -0.00214 -0.01309 2.84971 R8 2.48479 0.00194 0.00058 0.00360 0.00417 2.48896 R9 2.03596 -0.00002 0.00400 -0.00202 0.00199 2.03794 R10 2.02822 0.00009 0.00043 0.00022 0.00066 2.02888 R11 2.03145 -0.00029 0.00262 -0.00236 0.00026 2.03171 R12 2.48459 0.00186 0.00042 0.00348 0.00389 2.48848 R13 2.03350 -0.00029 0.00454 -0.00334 0.00119 2.03470 R14 2.02833 0.00009 0.00055 0.00015 0.00070 2.02903 R15 2.03190 -0.00022 0.00258 -0.00208 0.00050 2.03240 A1 1.89532 0.00051 -0.00841 0.00909 0.00069 1.89601 A2 1.90795 0.00009 0.00231 0.00109 0.00341 1.91136 A3 1.96122 -0.00040 -0.00542 0.00153 -0.00390 1.95732 A4 1.87936 -0.00020 -0.00705 0.00093 -0.00618 1.87317 A5 1.90097 -0.00030 0.00824 -0.01068 -0.00250 1.89848 A6 1.91711 0.00030 0.01010 -0.00189 0.00820 1.92530 A7 1.90621 0.00036 -0.00619 0.00926 0.00306 1.90927 A8 1.89774 0.00028 -0.00086 0.00252 0.00162 1.89936 A9 1.95821 -0.00029 -0.00571 0.00260 -0.00311 1.95510 A10 1.87538 -0.00023 -0.00770 0.00010 -0.00765 1.86772 A11 1.91150 0.00003 0.02038 -0.01033 0.01005 1.92155 A12 1.91292 -0.00015 -0.00013 -0.00412 -0.00427 1.90865 A13 2.17949 0.00028 0.01208 -0.00323 0.00872 2.18821 A14 2.01473 -0.00019 -0.01507 0.00575 -0.00946 2.00527 A15 2.08869 -0.00008 0.00286 -0.00172 0.00101 2.08970 A16 2.12579 0.00009 0.00534 -0.00159 0.00374 2.12953 A17 2.12730 -0.00005 0.01113 -0.00599 0.00513 2.13243 A18 2.03009 -0.00004 -0.01647 0.00760 -0.00888 2.02122 A19 2.17474 0.00017 0.01199 -0.00408 0.00784 2.18257 A20 2.01704 -0.00022 -0.01489 0.00521 -0.00976 2.00728 A21 2.09137 0.00005 0.00288 -0.00090 0.00191 2.09329 A22 2.12443 0.00007 0.00578 -0.00203 0.00374 2.12817 A23 2.12967 0.00001 0.01088 -0.00528 0.00559 2.13526 A24 2.02908 -0.00008 -0.01666 0.00732 -0.00935 2.01974 D1 -0.93087 0.00000 0.03670 0.01406 0.05075 -0.88012 D2 1.11068 0.00008 0.02342 0.02077 0.04421 1.15489 D3 -3.05371 -0.00010 0.01893 0.01899 0.03794 -3.01577 D4 1.11506 0.00010 0.02470 0.02094 0.04563 1.16069 D5 -3.12658 0.00019 0.01143 0.02765 0.03909 -3.08749 D6 -1.00778 0.00000 0.00694 0.02587 0.03282 -0.97496 D7 -3.03494 0.00029 0.03557 0.02033 0.05587 -2.97907 D8 -0.99339 0.00037 0.02229 0.02704 0.04932 -0.94406 D9 1.12541 0.00019 0.01780 0.02526 0.04305 1.16846 D10 -2.40439 0.00095 0.10877 0.17258 0.28133 -2.12306 D11 0.76254 0.00064 0.11663 0.13527 0.25189 1.01444 D12 1.77799 0.00077 0.11717 0.16743 0.28462 2.06261 D13 -1.33827 0.00045 0.12502 0.13012 0.25519 -1.08308 D14 -0.27640 0.00101 0.11522 0.17368 0.28886 0.01246 D15 2.89053 0.00070 0.12308 0.13636 0.25942 -3.13323 D16 2.47349 -0.00061 -0.07333 -0.14076 -0.21409 2.25940 D17 -0.67785 -0.00038 -0.08114 -0.11224 -0.19338 -0.87123 D18 0.35369 -0.00090 -0.07587 -0.14706 -0.22292 0.13076 D19 -2.79766 -0.00067 -0.08368 -0.11854 -0.20222 -2.99987 D20 -1.69963 -0.00055 -0.07831 -0.13869 -0.21701 -1.91663 D21 1.43222 -0.00032 -0.08612 -0.11017 -0.19630 1.23592 D22 -3.10288 -0.00058 0.01135 -0.04466 -0.03332 -3.13620 D23 0.03755 -0.00044 0.00991 -0.03649 -0.02659 0.01097 D24 0.01237 -0.00025 0.00306 -0.00578 -0.00270 0.00967 D25 -3.13038 -0.00011 0.00162 0.00240 0.00403 -3.12635 D26 3.12156 0.00037 -0.00952 0.03086 0.02133 -3.14029 D27 -0.01923 0.00017 -0.00669 0.01884 0.01215 -0.00708 D28 -0.00989 0.00014 -0.00143 0.00117 -0.00026 -0.01015 D29 3.13250 -0.00007 0.00141 -0.01085 -0.00945 3.12305 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.695542 0.001800 NO RMS Displacement 0.185697 0.001200 NO Predicted change in Energy=-1.534291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562159 -0.472274 -3.366594 2 6 0 0.824438 -1.106892 -3.620128 3 1 0 -0.435087 0.600142 -3.237089 4 1 0 -1.193110 -0.620153 -4.237062 5 1 0 1.331291 -0.561702 -4.409653 6 1 0 1.428880 -1.000871 -2.721207 7 6 0 -1.227860 -1.034049 -2.136243 8 6 0 -2.400004 -1.634182 -2.110210 9 1 0 -0.665560 -0.918924 -1.223235 10 1 0 -2.826513 -2.010744 -1.199725 11 1 0 -2.987260 -1.782364 -2.998514 12 6 0 0.720185 -2.566856 -3.983047 13 6 0 1.295997 -3.130203 -5.024764 14 1 0 0.111565 -3.158283 -3.320390 15 1 0 1.186894 -4.177091 -5.236881 16 1 0 1.897841 -2.573193 -5.720621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545856 0.000000 3 H 1.087656 2.155711 0.000000 4 H 1.085211 2.165185 1.750333 0.000000 5 H 2.163590 1.085119 2.417619 2.530969 0.000000 6 H 2.158744 1.088416 2.510727 3.052474 1.747354 7 C 1.507485 2.533604 2.123895 2.141485 3.455540 8 C 2.511215 3.599293 3.181659 2.647328 4.512229 9 H 2.191843 2.828520 2.533039 3.074204 3.777338 10 H 3.491347 4.472666 4.084911 3.718489 5.448917 11 H 2.780815 3.920678 3.499549 2.470568 4.704382 12 C 2.532132 1.508003 3.452678 2.741327 2.139179 13 C 3.642370 2.507819 4.484185 3.621668 2.641365 14 H 2.769599 2.192312 3.798885 2.997427 3.068625 15 H 4.503646 3.488751 5.426965 4.394982 3.711630 16 H 4.000863 2.777464 4.656237 3.945795 2.466924 6 7 8 9 10 6 H 0.000000 7 C 2.720579 0.000000 8 C 3.928709 1.317102 0.000000 9 H 2.576299 1.078434 2.075238 0.000000 10 H 4.630672 2.094443 1.073635 2.421227 0.000000 11 H 4.493321 2.097374 1.075134 3.047530 1.820341 12 C 2.132323 3.091126 3.756724 3.500362 4.542599 13 C 3.139759 4.371186 4.938939 4.815504 5.734038 14 H 2.597839 2.776442 3.177326 3.164919 3.800837 15 H 4.059008 5.032266 5.395210 5.491502 6.090904 16 H 3.418861 4.998674 5.691070 5.434530 6.563107 11 12 13 14 15 11 H 0.000000 12 C 3.915339 0.000000 13 C 4.926322 1.316849 0.000000 14 H 3.405800 1.076716 2.075706 0.000000 15 H 5.307406 2.093507 1.073718 2.422238 0.000000 16 H 5.647964 2.099066 1.075497 3.048643 1.819873 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672066 0.917930 -0.454736 2 6 0 0.709620 0.941013 0.238144 3 1 0 -1.032667 1.940090 -0.545037 4 1 0 -0.566992 0.522334 -1.459795 5 1 0 1.351787 1.658311 -0.262444 6 1 0 0.583207 1.287161 1.262278 7 6 0 -1.683550 0.113375 0.321218 8 6 0 -2.341276 -0.931284 -0.137958 9 1 0 -1.852134 0.449559 1.331950 10 1 0 -3.055420 -1.462958 0.462052 11 1 0 -2.193785 -1.308264 -1.133972 12 6 0 1.360431 -0.419296 0.247030 13 6 0 2.590822 -0.671635 -0.148639 14 1 0 0.735112 -1.220755 0.601937 15 1 0 3.004164 -1.662239 -0.121756 16 1 0 3.242848 0.096142 -0.525567 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2824847 1.8768839 1.6236152 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2632388925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\hexadiene_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999337 0.035052 0.007906 -0.005793 Ang= 4.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722958. 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) = -231.692401984 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003333134 0.002414831 -0.001736321 2 6 0.003736632 0.000185013 -0.000444340 3 1 0.000584886 -0.000407872 0.000186308 4 1 0.000500161 -0.000481025 0.000639142 5 1 -0.000184117 -0.000837352 -0.000168408 6 1 -0.000915841 -0.000014289 0.000187549 7 6 -0.000208048 -0.000964157 0.001604196 8 6 0.000008458 -0.000948503 -0.000344600 9 1 -0.001172617 0.000257985 -0.000142260 10 1 0.000716121 0.000273178 0.000376901 11 1 0.000759172 0.001076966 -0.000189319 12 6 -0.000884540 -0.001475908 -0.000347304 13 6 -0.000464313 0.000519763 -0.000972924 14 1 0.001319617 -0.000160163 -0.000485293 15 1 -0.000403393 -0.000012567 0.000768844 16 1 -0.000059043 0.000574099 0.001067830 ------------------------------------------------------------------- Cartesian Forces: Max 0.003736632 RMS 0.001065487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490065 RMS 0.000663721 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.36D-03 DEPred=-1.53D-03 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5471D+00 Trust test= 8.88D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00174 0.00240 0.00257 0.01268 0.01336 Eigenvalues --- 0.02681 0.02682 0.02699 0.02748 0.03983 Eigenvalues --- 0.04013 0.05326 0.05390 0.09118 0.09658 Eigenvalues --- 0.12754 0.13052 0.15760 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16117 0.21060 0.21953 Eigenvalues --- 0.22009 0.23244 0.27421 0.28530 0.31627 Eigenvalues --- 0.37042 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.37722 Eigenvalues --- 0.53929 0.60016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.68999788D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28607 -0.28607 Iteration 1 RMS(Cart)= 0.09368005 RMS(Int)= 0.00379632 Iteration 2 RMS(Cart)= 0.00510213 RMS(Int)= 0.00002969 Iteration 3 RMS(Cart)= 0.00001039 RMS(Int)= 0.00002829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92125 0.00249 0.00077 0.00763 0.00840 2.92965 R2 2.05537 -0.00031 0.00004 -0.00111 -0.00108 2.05430 R3 2.05075 -0.00074 -0.00002 -0.00218 -0.00220 2.04855 R4 2.84873 0.00113 -0.00392 0.00589 0.00197 2.85071 R5 2.05058 -0.00038 -0.00002 -0.00111 -0.00113 2.04945 R6 2.05681 -0.00036 0.00020 -0.00119 -0.00099 2.05581 R7 2.84971 0.00056 -0.00375 0.00335 -0.00040 2.84931 R8 2.48896 -0.00151 0.00119 -0.00293 -0.00174 2.48723 R9 2.03794 -0.00070 0.00057 -0.00214 -0.00158 2.03637 R10 2.02888 -0.00006 0.00019 -0.00034 -0.00015 2.02872 R11 2.03171 -0.00041 0.00007 -0.00103 -0.00095 2.03076 R12 2.48848 -0.00155 0.00111 -0.00302 -0.00190 2.48658 R13 2.03470 -0.00096 0.00034 -0.00270 -0.00236 2.03234 R14 2.02903 -0.00010 0.00020 -0.00046 -0.00026 2.02878 R15 2.03240 -0.00043 0.00014 -0.00116 -0.00101 2.03138 A1 1.89601 -0.00022 0.00020 -0.00383 -0.00363 1.89238 A2 1.91136 -0.00022 0.00098 -0.00447 -0.00350 1.90785 A3 1.95732 -0.00010 -0.00111 -0.00356 -0.00468 1.95264 A4 1.87317 0.00035 -0.00177 0.00793 0.00615 1.87932 A5 1.89848 0.00020 -0.00071 0.00550 0.00477 1.90325 A6 1.92530 0.00001 0.00234 -0.00100 0.00132 1.92663 A7 1.90927 0.00021 0.00088 -0.00174 -0.00088 1.90838 A8 1.89936 -0.00045 0.00046 -0.00260 -0.00214 1.89722 A9 1.95510 0.00022 -0.00089 -0.00178 -0.00268 1.95241 A10 1.86772 0.00038 -0.00219 0.00789 0.00571 1.87343 A11 1.92155 -0.00065 0.00288 -0.00696 -0.00409 1.91746 A12 1.90865 0.00031 -0.00122 0.00571 0.00449 1.91314 A13 2.18821 -0.00095 0.00249 -0.00589 -0.00346 2.18475 A14 2.00527 0.00115 -0.00270 0.00796 0.00520 2.01047 A15 2.08970 -0.00020 0.00029 -0.00200 -0.00177 2.08793 A16 2.12953 -0.00039 0.00107 -0.00311 -0.00211 2.12742 A17 2.13243 -0.00095 0.00147 -0.00661 -0.00521 2.12722 A18 2.02122 0.00134 -0.00254 0.00982 0.00721 2.02843 A19 2.18257 -0.00131 0.00224 -0.00775 -0.00556 2.17701 A20 2.00728 0.00131 -0.00279 0.00892 0.00608 2.01336 A21 2.09329 0.00000 0.00055 -0.00098 -0.00048 2.09281 A22 2.12817 -0.00045 0.00107 -0.00344 -0.00243 2.12573 A23 2.13526 -0.00084 0.00160 -0.00592 -0.00439 2.13087 A24 2.01974 0.00129 -0.00267 0.00952 0.00678 2.02652 D1 -0.88012 -0.00029 0.01452 0.00688 0.02140 -0.85872 D2 1.15489 0.00002 0.01265 0.01389 0.02653 1.18142 D3 -3.01577 0.00024 0.01085 0.01815 0.02900 -2.98677 D4 1.16069 -0.00011 0.01305 0.01170 0.02475 1.18544 D5 -3.08749 0.00020 0.01118 0.01871 0.02989 -3.05760 D6 -0.97496 0.00042 0.00939 0.02297 0.03235 -0.94261 D7 -2.97907 -0.00033 0.01598 0.00480 0.02079 -2.95829 D8 -0.94406 -0.00002 0.01411 0.01181 0.02592 -0.91814 D9 1.16846 0.00021 0.01232 0.01607 0.02839 1.19685 D10 -2.12306 0.00014 0.08048 0.01250 0.09296 -2.03010 D11 1.01444 0.00027 0.07206 0.03365 0.10572 1.12016 D12 2.06261 0.00034 0.08142 0.01585 0.09726 2.15987 D13 -1.08308 0.00047 0.07300 0.03700 0.11003 -0.97305 D14 0.01246 -0.00021 0.08263 0.00356 0.08616 0.09862 D15 -3.13323 -0.00008 0.07421 0.02470 0.09893 -3.03431 D16 2.25940 -0.00016 -0.06125 -0.09393 -0.15515 2.10425 D17 -0.87123 -0.00029 -0.05532 -0.11415 -0.16948 -1.04071 D18 0.13076 -0.00012 -0.06377 -0.08558 -0.14935 -0.01858 D19 -2.99987 -0.00025 -0.05785 -0.10580 -0.16367 3.11964 D20 -1.91663 -0.00038 -0.06208 -0.09448 -0.15654 -2.07318 D21 1.23592 -0.00051 -0.05615 -0.11470 -0.17087 1.06505 D22 -3.13620 0.00005 -0.00953 0.01508 0.00552 -3.13068 D23 0.01097 -0.00043 -0.00761 -0.00938 -0.01701 -0.00604 D24 0.00967 -0.00009 -0.00077 -0.00704 -0.00778 0.00189 D25 -3.12635 -0.00056 0.00115 -0.03149 -0.03031 3.12653 D26 -3.14029 -0.00016 0.00610 -0.01782 -0.01169 3.13121 D27 -0.00708 0.00029 0.00348 0.00624 0.00974 0.00266 D28 -0.01015 -0.00001 -0.00008 0.00338 0.00328 -0.00687 D29 3.12305 0.00044 -0.00270 0.02744 0.02471 -3.13542 Item Value Threshold Converged? Maximum Force 0.002490 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.334501 0.001800 NO RMS Displacement 0.093558 0.001200 NO Predicted change in Energy=-2.699272D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540947 -0.465472 -3.372286 2 6 0 0.850087 -1.119515 -3.574000 3 1 0 -0.403862 0.607664 -3.265775 4 1 0 -1.147629 -0.633839 -4.254755 5 1 0 1.390009 -0.584135 -4.347330 6 1 0 1.419540 -1.019476 -2.652468 7 6 0 -1.239315 -0.996777 -2.145234 8 6 0 -2.367063 -1.675388 -2.148718 9 1 0 -0.752023 -0.778090 -1.209315 10 1 0 -2.823944 -2.020843 -1.240733 11 1 0 -2.890460 -1.901725 -3.059573 12 6 0 0.737067 -2.576963 -3.943473 13 6 0 1.206588 -3.107943 -5.052099 14 1 0 0.232924 -3.196847 -3.223605 15 1 0 1.107735 -4.155864 -5.263449 16 1 0 1.720831 -2.522428 -5.792550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550303 0.000000 3 H 1.087087 2.156511 0.000000 4 H 1.084048 2.165683 1.752883 0.000000 5 H 2.166422 1.084521 2.410004 2.539813 0.000000 6 H 2.160688 1.087890 2.519629 3.050639 1.750129 7 C 1.508529 2.534174 2.127868 2.142477 3.454395 8 C 2.509126 3.562370 3.211588 2.647118 4.487796 9 H 2.195616 2.876641 2.504108 3.074413 3.804347 10 H 3.489237 4.444663 4.106901 3.717275 5.428855 11 H 2.771430 3.855929 3.538746 2.464438 4.660126 12 C 2.533371 1.507792 3.450050 2.724832 2.135602 13 C 3.585847 2.503141 4.426086 3.507034 2.626775 14 H 2.842779 2.195217 3.857665 3.088399 3.070483 15 H 4.462471 3.484256 5.382084 4.302185 3.698134 16 H 3.899280 2.765560 4.549329 3.762931 2.440304 6 7 8 9 10 6 H 0.000000 7 C 2.706901 0.000000 8 C 3.875867 1.316184 0.000000 9 H 2.618520 1.077600 2.072673 0.000000 10 H 4.582891 2.092339 1.073553 2.416253 0.000000 11 H 4.418167 2.093138 1.074630 3.042848 1.823950 12 C 2.135000 3.104310 3.697242 3.595685 4.504983 13 C 3.188302 4.346186 4.822117 4.902179 5.652742 14 H 2.544642 2.858441 3.198461 3.298162 3.828735 15 H 4.092844 5.021130 5.284745 5.595004 6.016533 16 H 3.494246 4.938926 5.541287 5.492155 6.451791 11 12 13 14 15 11 H 0.000000 12 C 3.794230 0.000000 13 C 4.712847 1.315843 0.000000 14 H 3.385229 1.075466 2.073479 0.000000 15 H 5.091541 2.091091 1.073583 2.417845 0.000000 16 H 5.396151 2.095198 1.074961 3.044370 1.823169 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657894 0.913338 -0.484815 2 6 0 0.697189 0.954245 0.267192 3 1 0 -1.004409 1.934238 -0.624279 4 1 0 -0.509915 0.478887 -1.466912 5 1 0 1.355933 1.666141 -0.218037 6 1 0 0.523452 1.311400 1.279991 7 6 0 -1.702283 0.139138 0.280382 8 6 0 -2.271285 -0.974996 -0.128619 9 1 0 -1.986005 0.565325 1.228584 10 1 0 -3.017925 -1.478312 0.455949 11 1 0 -2.025773 -1.423985 -1.073586 12 6 0 1.354307 -0.401998 0.314499 13 6 0 2.541362 -0.677658 -0.181841 14 1 0 0.783233 -1.173834 0.799030 15 1 0 2.968844 -1.660085 -0.113460 16 1 0 3.144194 0.067806 -0.668069 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0254175 1.9285765 1.6586717 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6819648121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\hexadiene_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.011827 0.003379 -0.002956 Ang= 1.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722958. 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) = -231.692602747 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001012153 0.000883145 -0.000425010 2 6 0.001359965 0.000217941 -0.000527767 3 1 -0.000143081 -0.000219497 0.000284159 4 1 0.000215586 -0.000341377 0.000233936 5 1 -0.000155681 -0.000266421 -0.000292873 6 1 -0.000358946 -0.000138826 -0.000303131 7 6 -0.000413623 0.001194971 0.000754383 8 6 -0.001074911 0.000379391 -0.000123295 9 1 0.000217517 -0.000702490 -0.000209141 10 1 0.000439852 -0.000316216 0.000042792 11 1 0.000470687 -0.000229442 -0.000114319 12 6 0.000951046 -0.000563705 0.001724506 13 6 0.000852403 -0.000334344 -0.000519809 14 1 -0.000457917 0.000060664 -0.000552101 15 1 -0.000635943 0.000126103 -0.000122232 16 1 -0.000254801 0.000250102 0.000149902 ------------------------------------------------------------------- Cartesian Forces: Max 0.001724506 RMS 0.000577470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001497847 RMS 0.000332427 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= -2.01D-04 DEPred=-2.70D-04 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 2.4000D+00 1.4178D+00 Trust test= 7.44D-01 RLast= 4.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00184 0.00244 0.00263 0.01265 0.01534 Eigenvalues --- 0.02670 0.02682 0.02699 0.03168 0.04000 Eigenvalues --- 0.04071 0.05294 0.05351 0.09063 0.09611 Eigenvalues --- 0.12706 0.13013 0.14949 0.15998 0.16000 Eigenvalues --- 0.16000 0.16009 0.16036 0.20666 0.21970 Eigenvalues --- 0.21985 0.23187 0.27374 0.28516 0.30883 Eigenvalues --- 0.36859 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37250 0.37604 Eigenvalues --- 0.53932 0.59810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.74490664D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75839 0.28811 -0.04650 Iteration 1 RMS(Cart)= 0.01520196 RMS(Int)= 0.00011110 Iteration 2 RMS(Cart)= 0.00014090 RMS(Int)= 0.00002752 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92965 0.00150 -0.00191 0.00594 0.00404 2.93368 R2 2.05430 -0.00021 0.00027 -0.00083 -0.00057 2.05373 R3 2.04855 -0.00026 0.00053 -0.00124 -0.00071 2.04785 R4 2.85071 0.00034 -0.00111 0.00310 0.00199 2.85270 R5 2.04945 0.00000 0.00027 -0.00035 -0.00008 2.04937 R6 2.05581 -0.00046 0.00027 -0.00134 -0.00107 2.05474 R7 2.84931 0.00024 -0.00051 0.00191 0.00140 2.85072 R8 2.48723 0.00023 0.00061 -0.00058 0.00003 2.48726 R9 2.03637 -0.00023 0.00047 -0.00116 -0.00068 2.03569 R10 2.02872 -0.00005 0.00007 -0.00025 -0.00018 2.02854 R11 2.03076 -0.00008 0.00024 -0.00045 -0.00021 2.03055 R12 2.48658 0.00038 0.00064 -0.00039 0.00025 2.48683 R13 2.03234 -0.00019 0.00063 -0.00122 -0.00060 2.03174 R14 2.02878 -0.00004 0.00009 -0.00027 -0.00018 2.02860 R15 2.03138 -0.00009 0.00027 -0.00052 -0.00025 2.03113 A1 1.89238 0.00012 0.00091 -0.00030 0.00060 1.89298 A2 1.90785 -0.00018 0.00101 -0.00328 -0.00228 1.90558 A3 1.95264 0.00017 0.00095 -0.00159 -0.00064 1.95200 A4 1.87932 0.00019 -0.00177 0.00497 0.00320 1.88252 A5 1.90325 -0.00016 -0.00127 0.00238 0.00111 1.90436 A6 1.92663 -0.00013 0.00006 -0.00185 -0.00179 1.92484 A7 1.90838 0.00013 0.00036 -0.00004 0.00032 1.90871 A8 1.89722 -0.00010 0.00059 -0.00182 -0.00123 1.89599 A9 1.95241 0.00002 0.00050 -0.00145 -0.00095 1.95147 A10 1.87343 0.00016 -0.00173 0.00495 0.00322 1.87664 A11 1.91746 -0.00016 0.00146 -0.00273 -0.00127 1.91619 A12 1.91314 -0.00005 -0.00128 0.00137 0.00009 1.91322 A13 2.18475 -0.00045 0.00124 -0.00365 -0.00247 2.18228 A14 2.01047 0.00031 -0.00170 0.00391 0.00215 2.01262 A15 2.08793 0.00015 0.00047 -0.00013 0.00028 2.08821 A16 2.12742 -0.00010 0.00068 -0.00156 -0.00090 2.12651 A17 2.12722 -0.00023 0.00150 -0.00318 -0.00171 2.12551 A18 2.02843 0.00034 -0.00216 0.00491 0.00273 2.03116 A19 2.17701 -0.00060 0.00171 -0.00486 -0.00326 2.17375 A20 2.01336 0.00052 -0.00192 0.00515 0.00312 2.01648 A21 2.09281 0.00009 0.00020 -0.00022 -0.00012 2.09268 A22 2.12573 -0.00003 0.00076 -0.00130 -0.00056 2.12518 A23 2.13087 -0.00031 0.00132 -0.00336 -0.00205 2.12881 A24 2.02652 0.00034 -0.00207 0.00476 0.00267 2.02919 D1 -0.85872 -0.00023 -0.00281 -0.01428 -0.01709 -0.87581 D2 1.18142 -0.00003 -0.00436 -0.00940 -0.01376 1.16767 D3 -2.98677 -0.00014 -0.00524 -0.00984 -0.01508 -3.00185 D4 1.18544 -0.00004 -0.00386 -0.01033 -0.01419 1.17126 D5 -3.05760 0.00016 -0.00540 -0.00545 -0.01085 -3.06845 D6 -0.94261 0.00005 -0.00629 -0.00589 -0.01218 -0.95478 D7 -2.95829 -0.00022 -0.00242 -0.01605 -0.01847 -2.97676 D8 -0.91814 -0.00001 -0.00397 -0.01117 -0.01514 -0.93328 D9 1.19685 -0.00012 -0.00486 -0.01161 -0.01646 1.18039 D10 -2.03010 0.00028 -0.00938 0.01040 0.00103 -2.02907 D11 1.12016 -0.00018 -0.01383 -0.00680 -0.02063 1.09952 D12 2.15987 0.00012 -0.01026 0.01021 -0.00005 2.15982 D13 -0.97305 -0.00033 -0.01472 -0.00699 -0.02172 -0.99477 D14 0.09862 0.00007 -0.00739 0.00381 -0.00357 0.09505 D15 -3.03431 -0.00038 -0.01184 -0.01339 -0.02524 -3.05954 D16 2.10425 -0.00014 0.02753 -0.03824 -0.01073 2.09352 D17 -1.04071 0.00041 0.03195 -0.01441 0.01755 -1.02316 D18 -0.01858 -0.00021 0.02572 -0.03533 -0.00962 -0.02821 D19 3.11964 0.00034 0.03014 -0.01150 0.01865 3.13829 D20 -2.07318 -0.00028 0.02773 -0.04056 -0.01284 -2.08601 D21 1.06505 0.00026 0.03216 -0.01673 0.01544 1.08049 D22 -3.13068 -0.00066 -0.00288 -0.01819 -0.02107 3.13143 D23 -0.00604 0.00015 0.00287 -0.00498 -0.00210 -0.00814 D24 0.00189 -0.00019 0.00175 -0.00027 0.00148 0.00336 D25 3.12653 0.00062 0.00751 0.01294 0.02044 -3.13621 D26 3.13121 0.00083 0.00382 0.02430 0.02810 -3.12388 D27 0.00266 0.00012 -0.00179 0.01372 0.01192 0.01457 D28 -0.00687 0.00026 -0.00081 -0.00055 -0.00134 -0.00821 D29 -3.13542 -0.00046 -0.00641 -0.01113 -0.01752 3.13024 Item Value Threshold Converged? Maximum Force 0.001498 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.050563 0.001800 NO RMS Displacement 0.015248 0.001200 NO Predicted change in Energy=-6.944673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539003 -0.459379 -3.372343 2 6 0 0.854965 -1.112014 -3.574793 3 1 0 -0.404033 0.613379 -3.262428 4 1 0 -1.143470 -0.629546 -4.255526 5 1 0 1.388543 -0.584624 -4.357897 6 1 0 1.427106 -1.001071 -2.656851 7 6 0 -1.238581 -0.997557 -2.147682 8 6 0 -2.364927 -1.678439 -2.158911 9 1 0 -0.744221 -0.800768 -1.211026 10 1 0 -2.813748 -2.045590 -1.255547 11 1 0 -2.884152 -1.898463 -3.073564 12 6 0 0.743211 -2.574254 -3.928403 13 6 0 1.199153 -3.110042 -5.040533 14 1 0 0.230237 -3.187113 -3.209231 15 1 0 1.080979 -4.155428 -5.254031 16 1 0 1.707481 -2.526733 -5.786595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552439 0.000000 3 H 1.086788 2.158617 0.000000 4 H 1.083674 2.165621 1.754387 0.000000 5 H 2.168510 1.084481 2.418386 2.534479 0.000000 6 H 2.161237 1.087323 2.515202 3.049861 1.751706 7 C 1.509582 2.536272 2.129376 2.141841 3.457939 8 C 2.508490 3.562761 3.211742 2.643469 4.485589 9 H 2.197715 2.870829 2.514715 3.075337 3.807650 10 H 3.488747 4.439585 4.111498 3.714147 5.423859 11 H 2.767663 3.853664 3.534970 2.457063 4.650979 12 C 2.534950 1.508533 3.452636 2.729188 2.135309 13 C 3.581908 2.501795 4.426706 3.500997 2.622899 14 H 2.838815 2.197716 3.853423 3.085929 3.071491 15 H 4.452625 3.483287 5.377105 4.286844 3.694360 16 H 3.892205 2.760486 4.548650 3.751188 2.432013 6 7 8 9 10 6 H 0.000000 7 C 2.713882 0.000000 8 C 3.884108 1.316200 0.000000 9 H 2.616332 1.077239 2.072554 0.000000 10 H 4.586886 2.091753 1.073456 2.415473 0.000000 11 H 4.423337 2.092079 1.074522 3.041922 1.825319 12 C 2.135289 3.095875 3.687020 3.569572 4.480581 13 C 3.190872 4.332866 4.801656 4.875918 5.618056 14 H 2.552724 2.842265 3.180275 3.261447 3.792862 15 H 4.100624 5.000191 5.252572 5.561563 5.967260 16 H 3.493072 4.925378 5.519439 5.470432 6.418988 11 12 13 14 15 11 H 0.000000 12 C 3.787507 0.000000 13 C 4.691510 1.315973 0.000000 14 H 3.373195 1.075150 2.073259 0.000000 15 H 5.056737 2.090810 1.073489 2.417147 0.000000 16 H 5.370135 2.094028 1.074828 3.043214 1.824494 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658650 0.918990 -0.484545 2 6 0 0.700202 0.961094 0.264998 3 1 0 -1.008353 1.938944 -0.620596 4 1 0 -0.510451 0.484709 -1.466271 5 1 0 1.362287 1.662969 -0.230092 6 1 0 0.529129 1.328352 1.274020 7 6 0 -1.698722 0.137952 0.281658 8 6 0 -2.262816 -0.977011 -0.131909 9 1 0 -1.967617 0.547086 1.241214 10 1 0 -2.992112 -1.496253 0.460393 11 1 0 -2.016654 -1.417825 -1.080425 12 6 0 1.349923 -0.399057 0.324380 13 6 0 2.529696 -0.685347 -0.183517 14 1 0 0.771075 -1.168730 0.802382 15 1 0 2.943238 -1.674512 -0.129548 16 1 0 3.131665 0.055534 -0.677465 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9605444 1.9414714 1.6660452 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7723557633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\hexadiene_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000087 -0.000300 0.000277 Ang= -0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722985. 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) = -231.692651966 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000563540 0.000265873 0.000046228 2 6 0.000902636 -0.000335864 0.000440554 3 1 -0.000033750 -0.000084331 0.000026948 4 1 -0.000011938 -0.000025817 0.000041379 5 1 -0.000111793 -0.000086230 0.000000127 6 1 0.000000561 0.000188686 -0.000098169 7 6 0.000606053 -0.000162801 -0.000104672 8 6 -0.000201366 -0.000411821 -0.000112846 9 1 -0.000035878 0.000196932 -0.000008607 10 1 -0.000113959 0.000164552 0.000012881 11 1 -0.000079012 0.000151623 0.000050761 12 6 -0.000926162 0.000337859 -0.000036930 13 6 -0.000008688 -0.000132445 -0.000467183 14 1 0.000255701 0.000010027 0.000072304 15 1 0.000205325 -0.000042507 0.000066657 16 1 0.000115810 -0.000033737 0.000070569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926162 RMS 0.000276750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472066 RMS 0.000133907 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 4 5 6 DE= -4.92D-05 DEPred=-6.94D-05 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 8.40D-02 DXNew= 2.4000D+00 2.5199D-01 Trust test= 7.09D-01 RLast= 8.40D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00244 0.00263 0.01265 0.01727 Eigenvalues --- 0.02645 0.02681 0.02703 0.03676 0.03960 Eigenvalues --- 0.04523 0.05227 0.05356 0.09068 0.09576 Eigenvalues --- 0.12602 0.12953 0.14474 0.15994 0.15999 Eigenvalues --- 0.16000 0.16004 0.16028 0.20229 0.21965 Eigenvalues --- 0.22012 0.23115 0.27419 0.28536 0.29507 Eigenvalues --- 0.36682 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37241 0.37269 0.37564 Eigenvalues --- 0.53928 0.60375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.85409067D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77500 0.22124 -0.06470 0.06846 Iteration 1 RMS(Cart)= 0.01419554 RMS(Int)= 0.00007050 Iteration 2 RMS(Cart)= 0.00010376 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93368 0.00042 -0.00112 0.00241 0.00128 2.93497 R2 2.05373 -0.00008 0.00012 -0.00036 -0.00024 2.05349 R3 2.04785 -0.00002 0.00017 -0.00024 -0.00007 2.04778 R4 2.85270 -0.00019 0.00048 -0.00070 -0.00022 2.85248 R5 2.04937 -0.00010 0.00003 -0.00025 -0.00022 2.04915 R6 2.05474 -0.00006 0.00020 -0.00048 -0.00028 2.05446 R7 2.85072 -0.00004 0.00058 -0.00027 0.00031 2.85103 R8 2.48726 0.00039 -0.00029 0.00106 0.00077 2.48803 R9 2.03569 0.00001 0.00002 -0.00005 -0.00003 2.03566 R10 2.02854 0.00000 0.00000 -0.00001 -0.00001 2.02852 R11 2.03055 -0.00004 0.00003 -0.00013 -0.00010 2.03046 R12 2.48683 0.00047 -0.00032 0.00125 0.00094 2.48776 R13 2.03174 -0.00008 0.00006 -0.00022 -0.00016 2.03158 R14 2.02860 0.00001 -0.00001 0.00001 0.00000 2.02860 R15 2.03113 -0.00001 0.00003 -0.00007 -0.00004 2.03109 A1 1.89298 -0.00002 -0.00017 0.00058 0.00041 1.89340 A2 1.90558 0.00003 0.00029 0.00017 0.00046 1.90604 A3 1.95200 0.00006 0.00043 0.00019 0.00062 1.95262 A4 1.88252 0.00002 -0.00032 0.00045 0.00013 1.88265 A5 1.90436 -0.00005 -0.00010 -0.00093 -0.00103 1.90333 A6 1.92484 -0.00004 -0.00016 -0.00043 -0.00059 1.92424 A7 1.90871 0.00003 -0.00028 -0.00019 -0.00048 1.90823 A8 1.89599 -0.00001 0.00017 0.00038 0.00056 1.89655 A9 1.95147 -0.00016 0.00044 -0.00079 -0.00035 1.95111 A10 1.87664 -0.00003 -0.00022 0.00018 -0.00004 1.87661 A11 1.91619 -0.00004 -0.00039 -0.00101 -0.00140 1.91479 A12 1.91322 0.00022 0.00026 0.00148 0.00174 1.91496 A13 2.18228 -0.00005 -0.00003 -0.00044 -0.00044 2.18184 A14 2.01262 -0.00005 0.00014 -0.00023 -0.00007 2.01255 A15 2.08821 0.00010 -0.00013 0.00067 0.00057 2.08878 A16 2.12651 0.00001 -0.00004 0.00003 -0.00001 2.12650 A17 2.12551 0.00000 0.00005 -0.00010 -0.00004 2.12548 A18 2.03116 -0.00001 -0.00003 0.00007 0.00005 2.03120 A19 2.17375 -0.00005 0.00022 -0.00059 -0.00035 2.17340 A20 2.01648 0.00001 -0.00006 0.00034 0.00031 2.01679 A21 2.09268 0.00004 -0.00010 0.00028 0.00020 2.09289 A22 2.12518 0.00005 -0.00012 0.00033 0.00021 2.12539 A23 2.12881 -0.00002 0.00010 -0.00035 -0.00025 2.12856 A24 2.02919 -0.00002 0.00001 0.00002 0.00004 2.02923 D1 -0.87581 -0.00005 0.00029 -0.00299 -0.00270 -0.87852 D2 1.16767 -0.00008 -0.00003 -0.00267 -0.00270 1.16497 D3 -3.00185 0.00008 0.00069 -0.00106 -0.00037 -3.00222 D4 1.17126 -0.00003 -0.00003 -0.00203 -0.00206 1.16920 D5 -3.06845 -0.00005 -0.00035 -0.00170 -0.00205 -3.07050 D6 -0.95478 0.00011 0.00037 -0.00010 0.00027 -0.95451 D7 -2.97676 -0.00002 0.00025 -0.00233 -0.00208 -2.97884 D8 -0.93328 -0.00004 -0.00007 -0.00201 -0.00207 -0.93536 D9 1.18039 0.00012 0.00065 -0.00040 0.00025 1.18064 D10 -2.02907 -0.00015 -0.01984 0.00074 -0.01910 -2.04817 D11 1.09952 0.00003 -0.01300 0.00087 -0.01213 1.08739 D12 2.15982 -0.00013 -0.01984 0.00052 -0.01932 2.14050 D13 -0.99477 0.00006 -0.01300 0.00064 -0.01235 -1.00712 D14 0.09505 -0.00010 -0.01930 0.00079 -0.01851 0.07655 D15 -3.05954 0.00008 -0.01245 0.00092 -0.01154 -3.07108 D16 2.09352 0.00009 0.01765 0.00171 0.01937 2.11289 D17 -1.02316 -0.00014 0.00993 0.00035 0.01028 -1.01288 D18 -0.02821 0.00019 0.01799 0.00318 0.02117 -0.00704 D19 3.13829 -0.00004 0.01026 0.00182 0.01208 -3.13281 D20 -2.08601 0.00012 0.01833 0.00268 0.02101 -2.06500 D21 1.08049 -0.00011 0.01061 0.00132 0.01193 1.09241 D22 3.13143 0.00027 0.00700 0.00021 0.00721 3.13865 D23 -0.00814 -0.00006 0.00236 -0.00032 0.00204 -0.00610 D24 0.00336 0.00008 -0.00012 0.00008 -0.00003 0.00333 D25 -3.13621 -0.00024 -0.00476 -0.00044 -0.00520 -3.14142 D26 -3.12388 -0.00031 -0.00774 -0.00027 -0.00801 -3.13189 D27 0.01457 0.00000 -0.00355 0.00059 -0.00295 0.01162 D28 -0.00821 -0.00007 0.00031 0.00114 0.00144 -0.00676 D29 3.13024 0.00024 0.00450 0.00201 0.00650 3.13675 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.044992 0.001800 NO RMS Displacement 0.014190 0.001200 NO Predicted change in Energy=-9.396776D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542993 -0.463391 -3.371191 2 6 0 0.852179 -1.112978 -3.580252 3 1 0 -0.410319 0.609355 -3.259624 4 1 0 -1.150996 -0.633396 -4.251931 5 1 0 1.380166 -0.584377 -4.366163 6 1 0 1.428909 -1.000519 -2.665547 7 6 0 -1.237148 -1.004231 -2.144760 8 6 0 -2.373161 -1.669729 -2.151525 9 1 0 -0.733809 -0.817725 -1.210801 10 1 0 -2.821277 -2.034326 -1.246786 11 1 0 -2.903445 -1.874814 -3.063241 12 6 0 0.741639 -2.575001 -3.935842 13 6 0 1.212823 -3.111622 -5.041786 14 1 0 0.224099 -3.188390 -3.220530 15 1 0 1.101581 -4.157949 -5.254393 16 1 0 1.731290 -2.528548 -5.780989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553118 0.000000 3 H 1.086662 2.159429 0.000000 4 H 1.083638 2.166531 1.754338 0.000000 5 H 2.168674 1.084364 2.419765 2.534212 0.000000 6 H 2.162138 1.087176 2.515429 3.050787 1.751469 7 C 1.509467 2.537272 2.128433 2.141287 3.458502 8 C 2.508455 3.571281 3.205442 2.641851 4.491110 9 H 2.197555 2.866502 2.517713 3.075141 3.805214 10 H 3.488768 4.448395 4.105275 3.712592 5.430008 11 H 2.767432 3.866834 3.524959 2.454624 4.659631 12 C 2.535352 1.508700 3.453173 2.729800 2.134356 13 C 3.589834 2.502144 4.433550 3.514701 2.621343 14 H 2.834916 2.198004 3.850569 3.079395 3.070806 15 H 4.461035 3.483791 5.384435 4.301339 3.692829 16 H 3.904403 2.760420 4.559627 3.773220 2.429984 6 7 8 9 10 6 H 0.000000 7 C 2.716449 0.000000 8 C 3.894586 1.316609 0.000000 9 H 2.612863 1.077225 2.073246 0.000000 10 H 4.598448 2.092108 1.073448 2.416388 0.000000 11 H 4.437550 2.092384 1.074471 3.042416 1.825296 12 C 2.136582 3.096916 3.702065 3.562417 4.496412 13 C 3.185900 4.340071 4.826173 4.871118 5.642389 14 H 2.558584 2.839555 3.192939 3.252177 3.808129 15 H 4.096173 5.008533 5.281369 5.556653 5.996624 16 H 3.483143 4.935314 5.545907 5.467197 6.444308 11 12 13 14 15 11 H 0.000000 12 C 3.812917 0.000000 13 C 4.731596 1.316468 0.000000 14 H 3.395844 1.075066 2.073751 0.000000 15 H 5.104321 2.091378 1.073488 2.417978 0.000000 16 H 5.412420 2.094310 1.074805 3.043512 1.824496 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660131 0.916549 -0.481272 2 6 0 0.703110 0.957744 0.261730 3 1 0 -1.011111 1.936370 -0.613980 4 1 0 -0.517436 0.483461 -1.464300 5 1 0 1.362985 1.658635 -0.237429 6 1 0 0.538103 1.325727 1.271340 7 6 0 -1.696874 0.134878 0.288562 8 6 0 -2.278013 -0.968604 -0.133415 9 1 0 -1.952641 0.536438 1.254868 10 1 0 -3.008777 -1.485878 0.458786 11 1 0 -2.048316 -1.398607 -1.090924 12 6 0 1.352892 -0.402789 0.315656 13 6 0 2.539479 -0.683180 -0.180813 14 1 0 0.772506 -1.175553 0.786565 15 1 0 2.956458 -1.670821 -0.125403 16 1 0 3.145453 0.062645 -0.662213 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0142155 1.9282355 1.6583025 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6359195778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\hexadiene_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001202 -0.000505 0.000613 Ang= -0.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692660800 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143464 -0.000044249 0.000114019 2 6 0.000077161 -0.000140704 -0.000090362 3 1 0.000060525 0.000028810 -0.000010025 4 1 0.000041624 -0.000000409 -0.000027187 5 1 -0.000015730 0.000050506 0.000016095 6 1 -0.000044406 0.000006014 0.000025690 7 6 -0.000094111 -0.000122409 -0.000125003 8 6 0.000163759 0.000086564 0.000032302 9 1 0.000002867 0.000018849 0.000012994 10 1 -0.000016141 0.000012466 -0.000000720 11 1 0.000009521 -0.000007652 0.000005920 12 6 0.000068911 0.000013040 -0.000135681 13 6 -0.000060887 0.000089244 0.000197212 14 1 -0.000025269 0.000003548 -0.000002758 15 1 0.000009603 0.000004867 0.000007721 16 1 -0.000033963 0.000001513 -0.000020218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197212 RMS 0.000069895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224670 RMS 0.000045247 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 4 5 6 7 DE= -8.83D-06 DEPred=-9.40D-06 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-02 DXNew= 2.4000D+00 1.7535D-01 Trust test= 9.40D-01 RLast= 5.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00244 0.00262 0.01266 0.01725 Eigenvalues --- 0.02677 0.02695 0.02700 0.03678 0.04003 Eigenvalues --- 0.04649 0.05224 0.05359 0.09054 0.09505 Eigenvalues --- 0.12726 0.13004 0.14768 0.15969 0.16000 Eigenvalues --- 0.16000 0.16005 0.16029 0.20511 0.21836 Eigenvalues --- 0.22008 0.22930 0.27334 0.28538 0.30018 Eigenvalues --- 0.36697 0.37219 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37243 0.37277 0.37603 Eigenvalues --- 0.53944 0.61631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.66221179D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80359 0.14882 0.05455 -0.01390 0.00694 Iteration 1 RMS(Cart)= 0.00224944 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93497 -0.00003 -0.00040 0.00045 0.00005 2.93501 R2 2.05349 0.00003 0.00007 0.00001 0.00008 2.05357 R3 2.04778 0.00000 0.00003 -0.00004 -0.00001 2.04777 R4 2.85248 -0.00009 0.00006 -0.00040 -0.00034 2.85214 R5 2.04915 0.00001 0.00004 -0.00002 0.00001 2.04917 R6 2.05446 0.00000 0.00009 -0.00009 0.00000 2.05446 R7 2.85103 -0.00012 -0.00004 -0.00039 -0.00043 2.85060 R8 2.48803 -0.00018 -0.00019 -0.00009 -0.00028 2.48775 R9 2.03566 0.00002 0.00001 0.00003 0.00004 2.03570 R10 2.02852 0.00000 0.00001 0.00000 0.00001 2.02853 R11 2.03046 -0.00001 0.00002 -0.00004 -0.00002 2.03043 R12 2.48776 -0.00022 -0.00024 -0.00011 -0.00034 2.48742 R13 2.03158 0.00001 0.00003 -0.00003 0.00001 2.03159 R14 2.02860 -0.00001 0.00000 -0.00001 -0.00001 2.02859 R15 2.03109 0.00000 0.00001 -0.00001 0.00000 2.03108 A1 1.89340 -0.00003 -0.00014 -0.00021 -0.00035 1.89304 A2 1.90604 -0.00003 -0.00003 -0.00021 -0.00024 1.90579 A3 1.95262 -0.00003 -0.00010 -0.00007 -0.00016 1.95245 A4 1.88265 0.00001 -0.00009 0.00022 0.00013 1.88278 A5 1.90333 0.00003 0.00020 0.00000 0.00020 1.90353 A6 1.92424 0.00005 0.00015 0.00028 0.00043 1.92468 A7 1.90823 -0.00002 0.00005 -0.00018 -0.00013 1.90810 A8 1.89655 -0.00001 -0.00008 -0.00025 -0.00033 1.89622 A9 1.95111 -0.00006 0.00012 -0.00039 -0.00027 1.95084 A10 1.87661 0.00001 -0.00005 0.00022 0.00016 1.87677 A11 1.91479 0.00006 0.00024 0.00027 0.00050 1.91529 A12 1.91496 0.00002 -0.00028 0.00036 0.00007 1.91504 A13 2.18184 0.00005 0.00012 0.00012 0.00025 2.18209 A14 2.01255 -0.00003 0.00001 -0.00020 -0.00018 2.01237 A15 2.08878 -0.00002 -0.00014 0.00008 -0.00006 2.08872 A16 2.12650 0.00001 0.00000 0.00007 0.00007 2.12658 A17 2.12548 -0.00001 0.00002 -0.00004 -0.00002 2.12546 A18 2.03120 -0.00001 -0.00003 -0.00003 -0.00005 2.03115 A19 2.17340 0.00001 0.00013 -0.00008 0.00006 2.17346 A20 2.01679 -0.00001 -0.00010 0.00002 -0.00008 2.01671 A21 2.09289 0.00000 -0.00005 0.00006 0.00001 2.09290 A22 2.12539 -0.00001 -0.00006 0.00005 0.00000 2.12539 A23 2.12856 0.00001 0.00008 -0.00003 0.00005 2.12861 A24 2.02923 0.00000 -0.00002 -0.00003 -0.00005 2.02918 D1 -0.87852 0.00002 0.00114 -0.00054 0.00060 -0.87792 D2 1.16497 0.00001 0.00106 -0.00053 0.00053 1.16550 D3 -3.00222 0.00000 0.00073 -0.00050 0.00023 -3.00199 D4 1.16920 0.00000 0.00093 -0.00052 0.00042 1.16962 D5 -3.07050 -0.00001 0.00086 -0.00050 0.00036 -3.07015 D6 -0.95451 -0.00003 0.00052 -0.00047 0.00005 -0.95446 D7 -2.97884 0.00002 0.00104 -0.00035 0.00069 -2.97815 D8 -0.93536 0.00001 0.00097 -0.00034 0.00063 -0.93473 D9 1.18064 -0.00001 0.00063 -0.00031 0.00032 1.18096 D10 -2.04817 0.00000 0.00240 -0.00035 0.00205 -2.04612 D11 1.08739 0.00001 0.00235 0.00034 0.00270 1.09009 D12 2.14050 0.00003 0.00250 -0.00003 0.00247 2.14297 D13 -1.00712 0.00004 0.00246 0.00066 0.00311 -1.00401 D14 0.07655 -0.00003 0.00240 -0.00047 0.00193 0.07848 D15 -3.07108 -0.00001 0.00236 0.00022 0.00258 -3.06850 D16 2.11289 -0.00001 -0.00289 -0.00028 -0.00317 2.10972 D17 -1.01288 0.00000 -0.00269 0.00012 -0.00257 -1.01545 D18 -0.00704 0.00001 -0.00319 0.00002 -0.00317 -0.01021 D19 -3.13281 0.00002 -0.00300 0.00043 -0.00257 -3.13538 D20 -2.06500 -0.00004 -0.00310 -0.00061 -0.00371 -2.06871 D21 1.09241 -0.00003 -0.00291 -0.00021 -0.00311 1.08930 D22 3.13865 0.00002 -0.00014 0.00083 0.00069 3.13933 D23 -0.00610 0.00002 -0.00024 0.00068 0.00044 -0.00566 D24 0.00333 0.00001 -0.00010 0.00012 0.00002 0.00335 D25 -3.14142 0.00000 -0.00019 -0.00004 -0.00023 3.14154 D26 -3.13189 -0.00001 0.00001 0.00011 0.00011 -3.13178 D27 0.01162 -0.00003 0.00000 -0.00057 -0.00058 0.01104 D28 -0.00676 -0.00001 -0.00020 -0.00031 -0.00051 -0.00727 D29 3.13675 -0.00004 -0.00021 -0.00099 -0.00120 3.13555 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.008487 0.001800 NO RMS Displacement 0.002250 0.001200 NO Predicted change in Energy=-4.285006D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542418 -0.463276 -3.371389 2 6 0 0.852837 -1.113116 -3.579288 3 1 0 -0.409288 0.609474 -3.259994 4 1 0 -1.149534 -0.633360 -4.252720 5 1 0 1.381609 -0.584291 -4.364531 6 1 0 1.428440 -1.000849 -2.663849 7 6 0 -1.237217 -1.003741 -2.145381 8 6 0 -2.371994 -1.671048 -2.152528 9 1 0 -0.735572 -0.814681 -1.211000 10 1 0 -2.820882 -2.034702 -1.247786 11 1 0 -2.900711 -1.878525 -3.064600 12 6 0 0.741948 -2.574878 -3.934881 13 6 0 1.210659 -3.111111 -5.041849 14 1 0 0.225731 -3.188411 -3.218729 15 1 0 1.099132 -4.157411 -5.254414 16 1 0 1.726798 -2.527717 -5.782424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553142 0.000000 3 H 1.086703 2.159219 0.000000 4 H 1.083634 2.166372 1.754453 0.000000 5 H 2.168607 1.084372 2.419171 2.534087 0.000000 6 H 2.161915 1.087176 2.515109 3.050493 1.751580 7 C 1.509286 2.537002 2.128448 2.141436 3.458152 8 C 2.508324 3.570220 3.206162 2.642350 4.490383 9 H 2.197288 2.867211 2.516557 3.075111 3.805299 10 H 3.488620 4.447633 4.105659 3.713057 5.429431 11 H 2.767417 3.865214 3.526401 2.455338 4.658661 12 C 2.534952 1.508474 3.452668 2.729142 2.134527 13 C 3.588140 2.501821 4.431928 3.511764 2.621603 14 H 2.835440 2.197753 3.850829 3.080385 3.070889 15 H 4.459495 3.483452 5.382957 4.298699 3.693084 16 H 3.901839 2.760202 4.557136 3.768537 2.430325 6 7 8 9 10 6 H 0.000000 7 C 2.715611 0.000000 8 C 3.892803 1.316461 0.000000 9 H 2.613117 1.077247 2.073093 0.000000 10 H 4.596828 2.092022 1.073453 2.416262 0.000000 11 H 4.435365 2.092229 1.074460 3.042272 1.825261 12 C 2.136437 3.096429 3.700044 3.563831 4.495111 13 C 3.186772 4.338506 4.822589 4.872044 5.639760 14 H 2.557309 2.839907 3.191763 3.254178 3.807559 15 H 4.096749 5.007019 5.277538 5.557803 5.993786 16 H 3.485090 4.933150 5.541672 5.467695 6.441072 11 12 13 14 15 11 H 0.000000 12 C 3.809364 0.000000 13 C 4.725690 1.316288 0.000000 14 H 3.393257 1.075071 2.073602 0.000000 15 H 5.097778 2.091209 1.073483 2.417810 0.000000 16 H 5.405725 2.094175 1.074802 3.043396 1.824462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659690 0.916514 -0.481931 2 6 0 0.702876 0.958171 0.262333 3 1 0 -1.010322 1.936415 -0.615288 4 1 0 -0.515758 0.483097 -1.464630 5 1 0 1.362860 1.659353 -0.236293 6 1 0 0.536471 1.326148 1.271716 7 6 0 -1.696837 0.135297 0.287464 8 6 0 -2.276028 -0.969595 -0.133035 9 1 0 -1.955198 0.539011 1.252205 10 1 0 -3.007738 -1.486049 0.458724 11 1 0 -2.043924 -1.401660 -1.089022 12 6 0 1.352444 -0.402183 0.317031 13 6 0 2.537829 -0.683556 -0.181271 14 1 0 0.772563 -1.174215 0.789770 15 1 0 2.954657 -1.671221 -0.125247 16 1 0 3.142830 0.061234 -0.665483 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080432 1.9301992 1.6595864 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6660766736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\hexadiene_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000272 0.000082 -0.000049 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661198 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045421 -0.000000957 0.000023935 2 6 0.000046888 -0.000033708 -0.000017155 3 1 0.000004507 0.000002877 -0.000002174 4 1 0.000010549 0.000001502 -0.000004180 5 1 -0.000006396 0.000008309 0.000009242 6 1 -0.000006591 0.000002805 0.000000482 7 6 -0.000002653 0.000037325 -0.000019417 8 6 -0.000013553 -0.000002613 0.000015728 9 1 0.000008146 -0.000005695 0.000003939 10 1 0.000003439 -0.000008569 -0.000003734 11 1 -0.000002919 -0.000004630 -0.000002775 12 6 -0.000009851 0.000024651 0.000012608 13 6 -0.000015386 -0.000012696 -0.000026575 14 1 0.000010232 -0.000003418 0.000009486 15 1 0.000003348 -0.000000235 -0.000002955 16 1 0.000015663 -0.000004948 0.000003543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046888 RMS 0.000015559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043618 RMS 0.000009141 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 4 5 6 7 8 DE= -3.98D-07 DEPred=-4.29D-07 R= 9.29D-01 Trust test= 9.29D-01 RLast= 1.00D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00242 0.00260 0.01337 0.01740 Eigenvalues --- 0.02667 0.02696 0.03033 0.03684 0.03978 Eigenvalues --- 0.04649 0.05234 0.05360 0.08822 0.09099 Eigenvalues --- 0.12675 0.12978 0.14680 0.15962 0.15999 Eigenvalues --- 0.16001 0.16010 0.16031 0.20311 0.21596 Eigenvalues --- 0.22007 0.22850 0.26985 0.28538 0.31573 Eigenvalues --- 0.36684 0.37188 0.37222 0.37230 0.37230 Eigenvalues --- 0.37231 0.37237 0.37246 0.37288 0.37624 Eigenvalues --- 0.53981 0.64802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.47933810D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86987 0.10226 0.02273 0.00887 -0.00374 Iteration 1 RMS(Cart)= 0.00049254 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93501 0.00004 -0.00003 0.00019 0.00016 2.93517 R2 2.05357 0.00000 0.00000 0.00002 0.00001 2.05358 R3 2.04777 0.00000 0.00000 -0.00001 -0.00001 2.04776 R4 2.85214 -0.00001 0.00005 -0.00011 -0.00006 2.85207 R5 2.04917 -0.00001 0.00000 -0.00001 -0.00001 2.04915 R6 2.05446 0.00000 0.00001 -0.00002 -0.00001 2.05445 R7 2.85060 0.00000 0.00004 -0.00010 -0.00006 2.85054 R8 2.48775 0.00002 0.00001 0.00001 0.00001 2.48776 R9 2.03570 0.00001 -0.00001 0.00002 0.00002 2.03572 R10 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R11 2.03043 0.00000 0.00000 0.00001 0.00001 2.03044 R12 2.48742 0.00003 0.00001 0.00002 0.00003 2.48745 R13 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 A1 1.89304 -0.00001 0.00002 -0.00012 -0.00010 1.89294 A2 1.90579 -0.00001 0.00002 -0.00010 -0.00008 1.90571 A3 1.95245 0.00001 -0.00001 0.00002 0.00001 1.95247 A4 1.88278 0.00000 -0.00001 0.00002 0.00001 1.88279 A5 1.90353 0.00000 0.00002 0.00000 0.00001 1.90354 A6 1.92468 0.00001 -0.00003 0.00017 0.00014 1.92482 A7 1.90810 -0.00001 0.00003 -0.00012 -0.00009 1.90801 A8 1.89622 0.00000 0.00003 -0.00011 -0.00008 1.89614 A9 1.95084 0.00000 0.00004 -0.00006 -0.00002 1.95082 A10 1.87677 0.00000 -0.00002 0.00003 0.00002 1.87679 A11 1.91529 0.00001 -0.00004 0.00016 0.00012 1.91541 A12 1.91504 0.00000 -0.00004 0.00009 0.00005 1.91509 A13 2.18209 0.00002 -0.00002 0.00011 0.00009 2.18217 A14 2.01237 -0.00001 0.00003 -0.00010 -0.00006 2.01231 A15 2.08872 -0.00001 -0.00002 -0.00002 -0.00003 2.08869 A16 2.12658 0.00000 -0.00001 0.00003 0.00002 2.12659 A17 2.12546 0.00000 -0.00001 0.00001 0.00001 2.12546 A18 2.03115 0.00000 0.00002 -0.00004 -0.00002 2.03112 A19 2.17346 0.00001 0.00000 0.00005 0.00005 2.17351 A20 2.01671 -0.00001 0.00001 -0.00004 -0.00004 2.01668 A21 2.09290 0.00000 -0.00001 0.00000 -0.00001 2.09289 A22 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A23 2.12861 0.00000 -0.00001 0.00002 0.00002 2.12863 A24 2.02918 -0.00001 0.00002 -0.00005 -0.00003 2.02915 D1 -0.87792 0.00001 0.00017 0.00046 0.00063 -0.87729 D2 1.16550 0.00000 0.00018 0.00037 0.00055 1.16605 D3 -3.00199 0.00000 0.00017 0.00038 0.00055 -3.00145 D4 1.16962 0.00000 0.00017 0.00036 0.00053 1.17015 D5 -3.07015 -0.00001 0.00018 0.00028 0.00046 -3.06969 D6 -0.95446 0.00000 0.00017 0.00028 0.00045 -0.95401 D7 -2.97815 0.00001 0.00014 0.00053 0.00067 -2.97748 D8 -0.93473 0.00000 0.00015 0.00044 0.00059 -0.93414 D9 1.18096 0.00000 0.00014 0.00045 0.00059 1.18155 D10 -2.04612 0.00000 0.00061 -0.00003 0.00057 -2.04554 D11 1.09009 0.00000 0.00049 -0.00047 0.00002 1.09011 D12 2.14297 0.00001 0.00058 0.00010 0.00068 2.14365 D13 -1.00401 0.00000 0.00046 -0.00033 0.00013 -1.00388 D14 0.07848 0.00000 0.00060 -0.00002 0.00058 0.07906 D15 -3.06850 -0.00001 0.00049 -0.00046 0.00003 -3.06847 D16 2.10972 0.00000 -0.00065 -0.00015 -0.00080 2.10892 D17 -1.01545 0.00000 -0.00068 -0.00031 -0.00099 -1.01644 D18 -0.01021 0.00000 -0.00069 -0.00007 -0.00075 -0.01096 D19 -3.13538 0.00000 -0.00071 -0.00023 -0.00094 -3.13632 D20 -2.06871 0.00000 -0.00062 -0.00026 -0.00088 -2.06959 D21 1.08930 -0.00001 -0.00064 -0.00042 -0.00107 1.08823 D22 3.13933 -0.00001 -0.00016 -0.00038 -0.00054 3.13880 D23 -0.00566 0.00000 -0.00017 -0.00007 -0.00023 -0.00589 D24 0.00335 0.00000 -0.00004 0.00007 0.00003 0.00338 D25 3.14154 0.00001 -0.00004 0.00038 0.00034 -3.14131 D26 -3.13178 0.00000 0.00002 -0.00017 -0.00015 -3.13192 D27 0.01104 0.00001 0.00013 0.00018 0.00032 0.01136 D28 -0.00727 0.00000 0.00005 0.00000 0.00005 -0.00722 D29 3.13555 0.00002 0.00016 0.00035 0.00051 3.13606 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001585 0.001800 YES RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-3.610680D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5531 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0836 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5093 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0844 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0872 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5085 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3165 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0772 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0735 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0745 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3163 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.4634 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1939 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.8673 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.8754 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.064 -DE/DX = 0.0 ! ! A6 A(4,1,7) 110.2758 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.3261 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.6453 -DE/DX = 0.0 ! ! A9 A(1,2,12) 111.775 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.5309 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.738 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.7234 -DE/DX = 0.0 ! ! A13 A(1,7,8) 125.0243 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.3003 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6747 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8438 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.7797 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3762 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.5298 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.5492 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9143 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7758 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.9606 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2635 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -50.301 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 66.7783 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -172.0016 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 67.0142 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -175.9065 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -54.6865 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -170.6354 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) -53.556 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 67.664 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -117.2339 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 62.4575 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 122.7829 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -57.5257 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 4.4965 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -175.8121 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 120.8781 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -58.1812 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -0.5848 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -179.6441 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -118.5284 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 62.4122 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.8706 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -0.3243 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.1917 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -180.0032 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) -179.4375 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) 0.6328 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.4166 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.6537 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542418 -0.463276 -3.371389 2 6 0 0.852837 -1.113116 -3.579288 3 1 0 -0.409288 0.609474 -3.259994 4 1 0 -1.149534 -0.633360 -4.252720 5 1 0 1.381609 -0.584291 -4.364531 6 1 0 1.428440 -1.000849 -2.663849 7 6 0 -1.237217 -1.003741 -2.145381 8 6 0 -2.371994 -1.671048 -2.152528 9 1 0 -0.735572 -0.814681 -1.211000 10 1 0 -2.820882 -2.034702 -1.247786 11 1 0 -2.900711 -1.878525 -3.064600 12 6 0 0.741948 -2.574878 -3.934881 13 6 0 1.210659 -3.111111 -5.041849 14 1 0 0.225731 -3.188411 -3.218729 15 1 0 1.099132 -4.157411 -5.254414 16 1 0 1.726798 -2.527717 -5.782424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553142 0.000000 3 H 1.086703 2.159219 0.000000 4 H 1.083634 2.166372 1.754453 0.000000 5 H 2.168607 1.084372 2.419171 2.534087 0.000000 6 H 2.161915 1.087176 2.515109 3.050493 1.751580 7 C 1.509286 2.537002 2.128448 2.141436 3.458152 8 C 2.508324 3.570220 3.206162 2.642350 4.490383 9 H 2.197288 2.867211 2.516557 3.075111 3.805299 10 H 3.488620 4.447633 4.105659 3.713057 5.429431 11 H 2.767417 3.865214 3.526401 2.455338 4.658661 12 C 2.534952 1.508474 3.452668 2.729142 2.134527 13 C 3.588140 2.501821 4.431928 3.511764 2.621603 14 H 2.835440 2.197753 3.850829 3.080385 3.070889 15 H 4.459495 3.483452 5.382957 4.298699 3.693084 16 H 3.901839 2.760202 4.557136 3.768537 2.430325 6 7 8 9 10 6 H 0.000000 7 C 2.715611 0.000000 8 C 3.892803 1.316461 0.000000 9 H 2.613117 1.077247 2.073093 0.000000 10 H 4.596828 2.092022 1.073453 2.416262 0.000000 11 H 4.435365 2.092229 1.074460 3.042272 1.825261 12 C 2.136437 3.096429 3.700044 3.563831 4.495111 13 C 3.186772 4.338506 4.822589 4.872044 5.639760 14 H 2.557309 2.839907 3.191763 3.254178 3.807559 15 H 4.096749 5.007019 5.277538 5.557803 5.993786 16 H 3.485090 4.933150 5.541672 5.467695 6.441072 11 12 13 14 15 11 H 0.000000 12 C 3.809364 0.000000 13 C 4.725690 1.316288 0.000000 14 H 3.393257 1.075071 2.073602 0.000000 15 H 5.097778 2.091209 1.073483 2.417810 0.000000 16 H 5.405725 2.094175 1.074802 3.043396 1.824462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659690 0.916514 -0.481931 2 6 0 0.702876 0.958171 0.262333 3 1 0 -1.010322 1.936415 -0.615288 4 1 0 -0.515758 0.483097 -1.464630 5 1 0 1.362860 1.659353 -0.236293 6 1 0 0.536471 1.326148 1.271716 7 6 0 -1.696837 0.135297 0.287464 8 6 0 -2.276028 -0.969595 -0.133035 9 1 0 -1.955198 0.539011 1.252205 10 1 0 -3.007738 -1.486049 0.458724 11 1 0 -2.043924 -1.401660 -1.089022 12 6 0 1.352444 -0.402183 0.317031 13 6 0 2.537829 -0.683556 -0.181271 14 1 0 0.772563 -1.174215 0.789770 15 1 0 2.954657 -1.671221 -0.125247 16 1 0 3.142830 0.061234 -0.665483 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080432 1.9301992 1.6595864 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15411 -1.09977 -1.04994 -0.97709 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63718 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29152 0.30097 0.30628 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38114 0.38941 0.43556 0.50520 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86675 0.87433 0.94277 Alpha virt. eigenvalues -- 0.95012 0.96970 1.01305 1.02700 1.04077 Alpha virt. eigenvalues -- 1.08678 1.10369 1.11576 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17227 1.19478 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38377 1.40008 1.40324 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53728 1.59663 1.63883 1.66024 Alpha virt. eigenvalues -- 1.73925 1.77064 2.01327 2.08161 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455954 0.248828 0.386859 0.388738 -0.037506 -0.048720 2 C 0.248828 5.462642 -0.044838 -0.041343 0.393969 0.383749 3 H 0.386859 -0.044838 0.503814 -0.021919 -0.002191 -0.000460 4 H 0.388738 -0.041343 -0.021919 0.489429 -0.000747 0.003157 5 H -0.037506 0.393969 -0.002191 -0.000747 0.491677 -0.023284 6 H -0.048720 0.383749 -0.000460 0.003157 -0.023284 0.514265 7 C 0.270173 -0.091484 -0.048694 -0.048867 0.003526 -0.001454 8 C -0.078910 0.000618 0.001058 0.001851 -0.000048 0.000180 9 H -0.040623 0.000039 -0.000653 0.002209 -0.000037 0.001978 10 H 0.002580 -0.000071 -0.000063 0.000054 0.000001 0.000000 11 H -0.001787 0.000001 0.000055 0.002248 0.000000 0.000006 12 C -0.090468 0.265666 0.004086 -0.000313 -0.050619 -0.048376 13 C 0.000544 -0.080368 -0.000026 0.000861 0.001973 0.000662 14 H -0.001729 -0.039525 0.000020 0.000339 0.002173 -0.000046 15 H -0.000070 0.002671 0.000001 -0.000011 0.000058 -0.000066 16 H 0.000013 -0.001841 -0.000001 0.000046 0.002397 0.000083 7 8 9 10 11 12 1 C 0.270173 -0.078910 -0.040623 0.002580 -0.001787 -0.090468 2 C -0.091484 0.000618 0.000039 -0.000071 0.000001 0.265666 3 H -0.048694 0.001058 -0.000653 -0.000063 0.000055 0.004086 4 H -0.048867 0.001851 0.002209 0.000054 0.002248 -0.000313 5 H 0.003526 -0.000048 -0.000037 0.000001 0.000000 -0.050619 6 H -0.001454 0.000180 0.001978 0.000000 0.000006 -0.048376 7 C 5.288933 0.541972 0.397754 -0.051580 -0.054382 -0.000178 8 C 0.541972 5.195653 -0.041053 0.395994 0.399413 0.000108 9 H 0.397754 -0.041053 0.460386 -0.002096 0.002299 0.000154 10 H -0.051580 0.395994 -0.002096 0.466345 -0.021368 0.000002 11 H -0.054382 0.399413 0.002299 -0.021368 0.464950 0.000066 12 C -0.000178 0.000108 0.000154 0.000002 0.000066 5.290744 13 C 0.000198 0.000054 0.000000 0.000000 0.000004 0.544566 14 H 0.004264 0.001674 0.000078 0.000035 0.000050 0.394983 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051777 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054823 13 14 15 16 1 C 0.000544 -0.001729 -0.000070 0.000013 2 C -0.080368 -0.039525 0.002671 -0.001841 3 H -0.000026 0.000020 0.000001 -0.000001 4 H 0.000861 0.000339 -0.000011 0.000046 5 H 0.001973 0.002173 0.000058 0.002397 6 H 0.000662 -0.000046 -0.000066 0.000083 7 C 0.000198 0.004264 0.000001 -0.000001 8 C 0.000054 0.001674 0.000000 0.000000 9 H 0.000000 0.000078 0.000000 0.000000 10 H 0.000000 0.000035 0.000000 0.000000 11 H 0.000004 0.000050 0.000000 0.000000 12 C 0.544566 0.394983 -0.051777 -0.054823 13 C 5.195736 -0.038967 0.396780 0.399802 14 H -0.038967 0.441859 -0.001941 0.002189 15 H 0.396780 -0.001941 0.467845 -0.021970 16 H 0.399802 0.002189 -0.021970 0.472544 Mulliken charges: 1 1 C -0.453875 2 C -0.458712 3 H 0.222954 4 H 0.224268 5 H 0.218661 6 H 0.218325 7 C -0.210180 8 C -0.418563 9 H 0.219565 10 H 0.210167 11 H 0.208445 12 C -0.203821 13 C -0.421820 14 H 0.234545 15 H 0.208478 16 H 0.201564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006653 2 C -0.021726 7 C 0.009385 8 C 0.000049 12 C 0.030724 13 C -0.011778 Electronic spatial extent (au): = 772.0313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1592 Y= 0.2970 Z= 0.0513 Tot= 0.3408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0484 YY= -37.4392 ZZ= -39.2179 XY= 0.8906 XZ= -2.1000 YZ= 0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1466 YY= 1.4626 ZZ= -0.3160 XY= 0.8906 XZ= -2.1000 YZ= 0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7451 YYY= -0.4717 ZZZ= 0.0842 XYY= 0.1318 XXY= -4.9280 XXZ= -1.0574 XZZ= -4.0090 YZZ= 0.8158 YYZ= -0.1321 XYZ= -1.8097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8325 YYYY= -212.8944 ZZZZ= -89.9933 XXXY= 11.2331 XXXZ= -30.2735 YYYX= -2.8125 YYYZ= -1.4230 ZZZX= -2.5768 ZZZY= 2.9721 XXYY= -148.5313 XXZZ= -145.8680 YYZZ= -50.9590 XXYZ= -1.2983 YYXZ= 0.0228 ZZXY= 3.3569 N-N= 2.176660766736D+02 E-N=-9.735491326456D+02 KE= 2.312812570364D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RHF|3-21G|C6H10|JL8913|29-Jan-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Optimisa tion of 1,5-hexadiene gauche 3||0,1|C,-0.5424175991,-0.4632756621,-3.3 713889732|C,0.8528372553,-1.1131155879,-3.5792879066|H,-0.4092882576,0 .6094741376,-3.2599940059|H,-1.1495339477,-0.6333603508,-4.2527201196| H,1.3816091142,-0.5842907232,-4.3645309221|H,1.4284402925,-1.000849052 8,-2.663849233|C,-1.2372168532,-1.0037407531,-2.1453813456|C,-2.371993 9926,-1.6710479495,-2.1525275267|H,-0.7355724259,-0.8146807695,-1.2109 995923|H,-2.8208820578,-2.0347019711,-1.2477859539|H,-2.9007106423,-1. 8785250114,-3.0645996904|C,0.7419475612,-2.5748780145,-3.9348813002|C, 1.2106593095,-3.111110904,-5.0418487986|H,0.2257306424,-3.1884108284,- 3.2187285851|H,1.0991315237,-4.1574105357,-5.2544138118|H,1.7267984576 ,-2.5277166737,-5.7824241951||Version=EM64W-G09RevD.01|State=1-A|HF=-2 31.6926612|RMSD=3.905e-009|RMSF=1.556e-005|Dipole=0.017652,0.1211853,0 .05464|Quadrupole=-0.9941213,-0.0383602,1.0324815,1.6529221,-0.2771157 ,-0.1900719|PG=C01 [X(C6H10)]||@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 29 15:31:19 2016.