Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6776. 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 09-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\gauche3. chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.16763 2.58228 -0.38781 H 0.24484 2.93415 0.53466 H -0.17205 3.21764 -1.24874 C -0.68445 1.33193 -0.46576 H -1.09692 0.98006 -1.38824 C -0.67808 0.41749 0.77333 H -0.74208 1.01553 1.65829 H -1.51568 -0.24697 0.73055 C 0.62589 -0.40136 0.80033 H 0.68989 -0.9994 -0.08463 H 0.63031 -1.03672 1.66126 C 1.8314 0.55496 0.8619 H 1.76737 1.52587 0.41677 C 2.97335 0.16683 1.47987 H 3.03738 -0.80407 1.925 H 3.81094 0.83129 1.52266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167630 2.582284 -0.387815 2 1 0 0.244840 2.934148 0.534660 3 1 0 -0.172051 3.217643 -1.248745 4 6 0 -0.684446 1.331927 -0.465763 5 1 0 -1.096917 0.980064 -1.388238 6 6 0 -0.678085 0.417487 0.773332 7 1 0 -0.742081 1.015529 1.658290 8 1 0 -1.515679 -0.246972 0.730548 9 6 0 0.625892 -0.401363 0.800328 10 1 0 0.689889 -0.999405 -0.084630 11 1 0 0.630312 -1.036721 1.661258 12 6 0 1.831402 0.554961 0.861905 13 1 0 1.767371 1.525867 0.416773 14 6 0 2.973348 0.166834 1.479871 15 1 0 3.037379 -0.804072 1.925003 16 1 0 3.810942 0.831293 1.522655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691218 2.148263 3.067328 8 H 3.327561 3.641061 4.210284 2.148263 2.483995 9 C 3.308098 3.367702 4.234692 2.514809 3.109057 10 H 3.695370 4.006798 4.458878 2.732978 2.968226 11 H 4.234691 4.145553 5.216465 3.444314 4.043534 12 C 3.109335 2.878333 3.944431 2.948875 3.717379 13 H 2.346829 2.077319 3.065520 2.613022 3.429302 14 C 4.380456 3.999526 5.162007 4.303765 5.045241 15 H 5.204673 4.868842 6.045437 4.912254 5.590449 16 H 4.748148 4.256198 5.407362 4.940947 5.708110 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 2.708485 2.845902 3.744306 2.272510 2.790944 14 C 3.727598 3.815302 4.569911 2.509019 3.003658 15 H 4.077159 4.203142 4.739981 2.691159 3.096368 16 H 4.569911 4.558768 5.492084 3.490808 3.959267 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 2.432624 2.105120 3.052261 1.070000 0.000000 16 H 3.691219 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.827623 -1.201293 0.115979 2 1 0 1.264438 -1.525432 0.966071 3 1 0 2.470514 -1.888348 -0.393478 4 6 0 1.726676 0.079429 -0.315447 5 1 0 2.289862 0.403569 -1.165537 6 6 0 0.801395 1.068275 0.417792 7 1 0 0.740313 0.799872 1.451779 8 1 0 1.196146 2.058838 0.329154 9 6 0 -0.604119 1.017752 -0.209565 10 1 0 -0.543037 1.286156 -1.243552 11 1 0 -1.247009 1.704808 0.299893 12 6 0 -1.172265 -0.407918 -0.081993 13 1 0 -0.510798 -1.248949 -0.076688 14 6 0 -2.510009 -0.597307 0.023553 15 1 0 -3.171476 0.243724 0.018249 16 1 0 -2.904760 -1.587870 0.112191 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3169760 2.2334482 1.7705370 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9050700780 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723204. 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) = -231.676752125 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0022 ********************************************************************** 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 -- -11.17997 -11.16885 -11.16657 -11.16528 -11.16264 Alpha occ. eigenvalues -- -11.15392 -1.09756 -1.03453 -0.97231 -0.85997 Alpha occ. eigenvalues -- -0.76128 -0.75865 -0.64856 -0.63878 -0.60286 Alpha occ. eigenvalues -- -0.58365 -0.55258 -0.52652 -0.51251 -0.47251 Alpha occ. eigenvalues -- -0.46198 -0.35871 -0.34363 Alpha virt. eigenvalues -- 0.16801 0.18578 0.28937 0.30337 0.31132 Alpha virt. eigenvalues -- 0.31679 0.33853 0.36073 0.36498 0.38008 Alpha virt. eigenvalues -- 0.38647 0.41196 0.44500 0.48490 0.52576 Alpha virt. eigenvalues -- 0.56277 0.57270 0.85692 0.91536 0.94110 Alpha virt. eigenvalues -- 0.96642 0.98981 1.01443 1.02254 1.05358 Alpha virt. eigenvalues -- 1.06843 1.09116 1.10420 1.12192 1.14090 Alpha virt. eigenvalues -- 1.19080 1.21981 1.28625 1.31965 1.34859 Alpha virt. eigenvalues -- 1.35948 1.38327 1.40005 1.41789 1.44050 Alpha virt. eigenvalues -- 1.45901 1.47543 1.63423 1.67467 1.68899 Alpha virt. eigenvalues -- 1.74220 1.81891 2.00629 2.09464 2.27816 Alpha virt. eigenvalues -- 2.54950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.248869 0.402259 0.394429 0.520198 -0.039669 -0.090268 2 H 0.402259 0.461584 -0.018301 -0.054743 0.001916 -0.001637 3 H 0.394429 -0.018301 0.458660 -0.049547 -0.001310 0.002470 4 C 0.520198 -0.054743 -0.049547 5.314398 0.400334 0.282186 5 H -0.039669 0.001916 -0.001310 0.400334 0.440352 -0.029946 6 C -0.090268 -0.001637 0.002470 0.282186 -0.029946 5.452833 7 H -0.000395 0.001537 0.000054 -0.045882 0.001593 0.392583 8 H 0.002704 0.000026 -0.000055 -0.041960 -0.001477 0.389766 9 C 0.001246 0.000337 -0.000066 -0.098249 0.001051 0.238590 10 H 0.000365 0.000022 0.000001 -0.001067 0.000496 -0.045897 11 H -0.000082 -0.000012 0.000001 0.004044 -0.000031 -0.039045 12 C -0.008251 -0.000752 0.000148 -0.010218 0.000035 -0.086644 13 H -0.000667 -0.001373 0.000296 0.001800 0.000092 -0.002845 14 C 0.000239 0.000071 -0.000001 0.000353 -0.000001 0.002572 15 H -0.000004 -0.000001 0.000000 -0.000008 0.000000 0.000010 16 H 0.000009 0.000000 0.000000 0.000003 0.000000 -0.000077 7 8 9 10 11 12 1 C -0.000395 0.002704 0.001246 0.000365 -0.000082 -0.008251 2 H 0.001537 0.000026 0.000337 0.000022 -0.000012 -0.000752 3 H 0.000054 -0.000055 -0.000066 0.000001 0.000001 0.000148 4 C -0.045882 -0.041960 -0.098249 -0.001067 0.004044 -0.010218 5 H 0.001593 -0.001477 0.001051 0.000496 -0.000031 0.000035 6 C 0.392583 0.389766 0.238590 -0.045897 -0.039045 -0.086644 7 H 0.481330 -0.021227 -0.044586 0.003191 -0.001289 -0.000737 8 H -0.021227 0.491407 -0.042348 -0.001221 -0.001685 0.003946 9 C -0.044586 -0.042348 5.454204 0.383575 0.391913 0.278474 10 H 0.003191 -0.001221 0.383575 0.498790 -0.021920 -0.047190 11 H -0.001289 -0.001685 0.391913 -0.021920 0.484523 -0.045841 12 C -0.000737 0.003946 0.278474 -0.047190 -0.045841 5.327861 13 H 0.000623 0.000022 -0.031979 0.001069 0.001719 0.391795 14 C 0.000224 -0.000046 -0.084854 -0.001183 0.000227 0.533945 15 H 0.000006 -0.000001 -0.001427 0.000259 0.001543 -0.054636 16 H -0.000003 0.000001 0.002626 -0.000061 0.000056 -0.051971 13 14 15 16 1 C -0.000667 0.000239 -0.000004 0.000009 2 H -0.001373 0.000071 -0.000001 0.000000 3 H 0.000296 -0.000001 0.000000 0.000000 4 C 0.001800 0.000353 -0.000008 0.000003 5 H 0.000092 -0.000001 0.000000 0.000000 6 C -0.002845 0.002572 0.000010 -0.000077 7 H 0.000623 0.000224 0.000006 -0.000003 8 H 0.000022 -0.000046 -0.000001 0.000001 9 C -0.031979 -0.084854 -0.001427 0.002626 10 H 0.001069 -0.001183 0.000259 -0.000061 11 H 0.001719 0.000227 0.001543 0.000056 12 C 0.391795 0.533945 -0.054636 -0.051971 13 H 0.421471 -0.037175 0.001835 -0.000871 14 C -0.037175 5.218814 0.400058 0.395432 15 H 0.001835 0.400058 0.469008 -0.019343 16 H -0.000871 0.395432 -0.019343 0.467298 Mulliken charges: 1 1 C -0.430982 2 H 0.209068 3 H 0.213220 4 C -0.221642 5 H 0.226565 6 C -0.464651 7 H 0.232980 8 H 0.222150 9 C -0.448507 10 H 0.230769 11 H 0.225879 12 C -0.229963 13 H 0.254186 14 C -0.428676 15 H 0.202700 16 H 0.206900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008693 4 C 0.004923 6 C -0.009521 9 C 0.008142 12 C 0.024224 14 C -0.019075 Electronic spatial extent (au): = 724.0783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3057 Y= 0.4038 Z= -0.0850 Tot= 0.5136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9502 YY= -36.5379 ZZ= -40.3700 XY= -0.6689 XZ= -1.9126 YZ= -0.7782 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9975 YY= 2.4148 ZZ= -1.4173 XY= -0.6689 XZ= -1.9126 YZ= -0.7782 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9330 YYY= -1.5795 ZZZ= 0.0892 XYY= 0.4086 XXY= 0.0834 XXZ= -4.8926 XZZ= 4.5896 YZZ= 1.9596 YYZ= 0.6946 XYZ= 0.1930 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.6555 YYYY= -243.9575 ZZZZ= -76.1417 XXXY= -4.2377 XXXZ= -20.3990 YYYX= 0.1446 YYYZ= -0.5040 ZZZX= -2.3961 ZZZY= -2.7011 XXYY= -140.2711 XXZZ= -132.6801 YYZZ= -55.9153 XXYZ= 1.0639 YYXZ= -3.4510 ZZXY= -2.0969 N-N= 2.199050700780D+02 E-N=-9.779555997777D+02 KE= 2.311595870310D+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 -0.026613133 -0.045178903 -0.012064174 2 1 -0.001825433 0.006741828 -0.000414332 3 1 0.003081251 0.004830574 0.000748347 4 6 0.015307192 0.043733701 0.024792681 5 1 -0.000570808 -0.004292688 -0.001118549 6 6 0.002547233 0.004712393 -0.027166546 7 1 -0.001791526 0.004538538 0.007405606 8 1 -0.009292176 -0.005444055 0.002064301 9 6 0.009047323 0.029412888 -0.002037609 10 1 0.000108461 -0.006871756 -0.008557332 11 1 0.002004259 -0.007340320 0.006277580 12 6 0.041239635 -0.035859897 0.031147568 13 1 -0.000154350 -0.006219134 -0.001439758 14 6 -0.042879907 0.020677575 -0.024900131 15 1 0.005248239 -0.001083296 0.002798048 16 1 0.004543739 -0.002357449 0.002464301 ------------------------------------------------------------------- Cartesian Forces: Max 0.045178903 RMS 0.017586739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041772594 RMS 0.011908185 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.59500082D-02 EMin= 2.36824088D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.29347119 RMS(Int)= 0.01409445 Iteration 2 RMS(Cart)= 0.02373158 RMS(Int)= 0.00121266 Iteration 3 RMS(Cart)= 0.00015803 RMS(Int)= 0.00120646 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00120646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00116 0.00000 0.00267 0.00267 2.02467 R2 2.02201 0.00225 0.00000 0.00520 0.00520 2.02720 R3 2.56096 -0.04135 0.00000 -0.06768 -0.06768 2.49328 R4 2.02201 0.00260 0.00000 0.00599 0.00599 2.02799 R5 2.91018 -0.00610 0.00000 -0.01789 -0.01789 2.89229 R6 2.02201 0.00877 0.00000 0.02022 0.02022 2.04223 R7 2.02201 0.01057 0.00000 0.02438 0.02438 2.04639 R8 2.91018 0.02145 0.00000 0.06288 0.06288 2.97306 R9 2.02201 0.01092 0.00000 0.02519 0.02519 2.04720 R10 2.02201 0.00942 0.00000 0.02172 0.02172 2.04373 R11 2.91018 -0.00876 0.00000 -0.02569 -0.02569 2.88449 R12 2.02201 -0.00503 0.00000 -0.01161 -0.01161 2.01040 R13 2.56096 -0.04177 0.00000 -0.06837 -0.06837 2.49259 R14 2.02201 0.00246 0.00000 0.00568 0.00568 2.02768 R15 2.02201 0.00219 0.00000 0.00505 0.00505 2.02706 A1 2.09440 -0.00737 0.00000 -0.03541 -0.03564 2.05876 A2 2.09440 0.00412 0.00000 0.01980 0.01958 2.11398 A3 2.09440 0.00325 0.00000 0.01561 0.01538 2.10978 A4 2.09440 -0.00812 0.00000 -0.02598 -0.02637 2.06802 A5 2.09440 0.02311 0.00000 0.08500 0.08462 2.17902 A6 2.09440 -0.01499 0.00000 -0.05901 -0.05937 2.03502 A7 1.91063 -0.00793 0.00000 -0.00290 -0.00796 1.90267 A8 1.91063 -0.01072 0.00000 -0.05451 -0.05208 1.85855 A9 1.91063 0.03171 0.00000 0.12629 0.12478 2.03542 A10 1.91063 0.00290 0.00000 -0.02096 -0.02179 1.88885 A11 1.91063 -0.00361 0.00000 0.01693 0.01315 1.92379 A12 1.91063 -0.01235 0.00000 -0.06484 -0.06262 1.84801 A13 1.91063 -0.00979 0.00000 -0.02105 -0.02386 1.88678 A14 1.91063 -0.00983 0.00000 -0.03710 -0.03557 1.87506 A15 1.91063 0.03918 0.00000 0.15492 0.15423 2.06486 A16 1.91063 0.00415 0.00000 -0.02011 -0.02219 1.88844 A17 1.91063 -0.00918 0.00000 -0.01340 -0.01628 1.89435 A18 1.91063 -0.01453 0.00000 -0.06327 -0.06269 1.84795 A19 2.09440 -0.00740 0.00000 -0.02921 -0.02926 2.06514 A20 2.09440 0.01124 0.00000 0.04133 0.04127 2.13567 A21 2.09440 -0.00384 0.00000 -0.01212 -0.01218 2.08222 A22 2.09440 0.00391 0.00000 0.01879 0.01879 2.11318 A23 2.09440 0.00334 0.00000 0.01603 0.01603 2.11042 A24 2.09440 -0.00725 0.00000 -0.03481 -0.03481 2.05958 D1 3.14159 -0.00476 0.00000 -0.07751 -0.07777 3.06382 D2 0.00000 -0.00209 0.00000 -0.02528 -0.02501 -0.02502 D3 0.00000 -0.00208 0.00000 -0.03732 -0.03759 -0.03759 D4 -3.14159 0.00059 0.00000 0.01490 0.01516 -3.12643 D5 0.52360 0.00029 0.00000 -0.08127 -0.08095 0.44265 D6 2.61799 -0.00758 0.00000 -0.14210 -0.14120 2.47679 D7 -1.57080 -0.00984 0.00000 -0.17756 -0.17822 -1.74902 D8 -2.61799 0.00296 0.00000 -0.02904 -0.02910 -2.64709 D9 -0.52360 -0.00491 0.00000 -0.08987 -0.08935 -0.61294 D10 1.57080 -0.00718 0.00000 -0.12534 -0.12637 1.44443 D11 -1.04720 -0.00008 0.00000 0.03420 0.03564 -1.01155 D12 -3.14159 0.00685 0.00000 0.09443 0.09574 -3.04585 D13 1.04720 0.00667 0.00000 0.09977 0.10164 1.14884 D14 3.14159 -0.00757 0.00000 -0.04995 -0.05098 3.09061 D15 1.04720 -0.00064 0.00000 0.01028 0.00911 1.05631 D16 -1.04720 -0.00082 0.00000 0.01562 0.01501 -1.03218 D17 1.04720 -0.00135 0.00000 0.00506 0.00437 1.05156 D18 -1.04720 0.00558 0.00000 0.06530 0.06446 -0.98273 D19 3.14159 0.00540 0.00000 0.07064 0.07037 -3.07123 D20 -0.52360 -0.00297 0.00000 -0.06010 -0.06137 -0.58497 D21 2.61799 -0.00197 0.00000 -0.04042 -0.04176 2.57623 D22 1.57080 0.00340 0.00000 0.00079 0.00086 1.57166 D23 -1.57080 0.00441 0.00000 0.02047 0.02047 -1.55032 D24 -2.61799 -0.00603 0.00000 -0.07079 -0.06949 -2.68748 D25 0.52360 -0.00503 0.00000 -0.05111 -0.04987 0.47372 D26 0.00000 -0.00070 0.00000 -0.01280 -0.01286 -0.01286 D27 3.14159 -0.00076 0.00000 -0.01377 -0.01382 3.12777 D28 -3.14159 0.00031 0.00000 0.00689 0.00694 -3.13465 D29 0.00000 0.00024 0.00000 0.00592 0.00597 0.00597 Item Value Threshold Converged? Maximum Force 0.041773 0.000450 NO RMS Force 0.011908 0.000300 NO Maximum Displacement 0.988920 0.001800 NO RMS Displacement 0.287944 0.001200 NO Predicted change in Energy=-2.205112D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537842 2.731181 -0.506708 2 1 0 -0.231278 3.248760 0.379888 3 1 0 -0.695365 3.308494 -1.397039 4 6 0 -0.758984 1.430511 -0.495026 5 1 0 -1.134126 0.967022 -1.387291 6 6 0 -0.582848 0.524384 0.725811 7 1 0 -0.696327 1.116233 1.622891 8 1 0 -1.389565 -0.197235 0.691895 9 6 0 0.744849 -0.316933 0.793605 10 1 0 0.798149 -0.933972 -0.095231 11 1 0 0.671811 -0.968807 1.653461 12 6 0 2.067619 0.429290 0.946388 13 1 0 2.164873 1.383561 0.486283 14 6 0 3.091578 -0.076601 1.606240 15 1 0 3.026892 -1.039276 2.075716 16 1 0 4.015051 0.462893 1.688549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071411 0.000000 3 H 1.072750 1.837502 0.000000 4 C 1.319387 2.085660 2.084345 0.000000 5 H 2.059912 3.023968 2.382247 1.073168 0.000000 6 C 2.528059 2.768661 3.502916 1.530534 2.228236 7 H 2.677381 2.511772 3.731754 2.142025 3.045510 8 H 3.276843 3.648815 4.139528 2.110917 2.396613 9 C 3.553465 3.719966 4.474021 2.641145 3.152046 10 H 3.922694 4.333670 4.682286 2.859244 3.002812 11 H 4.451910 4.497269 5.428630 3.524188 4.031751 12 C 3.768106 3.681747 4.627694 3.327131 3.998297 13 H 3.179116 3.038392 3.928515 3.084495 3.816697 14 C 5.051819 4.858326 5.900804 4.638268 5.282702 15 H 5.795912 5.646128 6.694649 5.200137 5.773363 16 H 5.540137 5.244517 6.309225 5.338136 6.019049 6 7 8 9 10 6 C 0.000000 7 H 1.080701 0.000000 8 H 1.082901 1.752863 0.000000 9 C 1.573274 2.195146 2.140186 0.000000 10 H 2.169808 3.064105 2.438942 1.083332 0.000000 11 H 2.159705 2.494018 2.401916 1.081493 1.753596 12 C 2.661330 2.927276 3.522700 1.526404 2.134246 13 H 2.888863 3.090276 3.895538 2.236648 2.752644 14 C 3.825930 3.971316 4.575064 2.495049 2.981594 15 H 4.159027 4.325925 4.704156 2.715384 3.113101 16 H 4.698012 4.756915 5.535246 3.478975 3.934661 11 12 13 14 15 11 H 0.000000 12 C 2.098311 0.000000 13 H 3.020790 1.063856 0.000000 14 C 2.579444 1.319023 2.060378 0.000000 15 H 2.393674 2.086210 3.023163 1.073003 0.000000 16 H 3.637066 2.084328 2.390864 1.072674 1.839257 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 2.299001 -1.021213 0.106245 2 1 0 1.942045 -1.464301 1.014086 3 1 0 3.068608 -1.535688 -0.435800 4 6 0 1.839813 0.143276 -0.310761 5 1 0 2.278056 0.582508 -1.186379 6 6 0 0.760260 0.962992 0.399988 7 1 0 0.758858 0.708001 1.450174 8 1 0 1.050311 2.001915 0.304151 9 6 0 -0.697090 0.867109 -0.184930 10 1 0 -0.664773 1.178636 -1.222000 11 1 0 -1.311873 1.570443 0.360039 12 6 0 -1.423135 -0.473072 -0.103183 13 1 0 -0.848124 -1.364433 -0.184584 14 6 0 -2.731284 -0.559726 0.041937 15 1 0 -3.339374 0.320843 0.120424 16 1 0 -3.219121 -1.514119 0.084115 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5132892 1.7685480 1.5204082 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.3920778379 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= 9.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 -0.007462 -0.005022 -0.022636 Ang= -2.79 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=4722643. 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) = -231.685713839 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003296372 -0.007216753 0.001119303 2 1 0.002773334 0.003145475 0.000045532 3 1 0.000554088 0.002365488 0.001157724 4 6 0.006860170 -0.000897313 0.006586945 5 1 0.003340324 -0.004349850 -0.001930018 6 6 0.004329556 0.002839825 -0.007514040 7 1 0.001915949 -0.000051604 0.002724526 8 1 -0.001907620 -0.001101726 0.004417110 9 6 0.000346417 0.007454922 -0.001952958 10 1 -0.000894408 -0.001309382 -0.001743334 11 1 -0.004188185 -0.004803853 -0.001100040 12 6 -0.006695708 -0.004947878 0.003879820 13 1 -0.002240446 0.007184504 -0.005608997 14 6 -0.005127181 0.004488844 -0.003097309 15 1 0.002700965 -0.000506070 0.002155278 16 1 0.001529117 -0.002294628 0.000860459 ------------------------------------------------------------------- Cartesian Forces: Max 0.007514040 RMS 0.003787996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020590595 RMS 0.005095260 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= -8.96D-03 DEPred=-2.21D-02 R= 4.06D-01 Trust test= 4.06D-01 RLast= 4.75D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00269 0.01227 0.01264 Eigenvalues --- 0.02680 0.02681 0.02684 0.02717 0.03449 Eigenvalues --- 0.03875 0.05268 0.05420 0.09812 0.10101 Eigenvalues --- 0.13180 0.13343 0.15289 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.21119 0.22005 Eigenvalues --- 0.22108 0.26535 0.27987 0.28519 0.35182 Eigenvalues --- 0.36412 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39764 Eigenvalues --- 0.51562 0.53931 RFO step: Lambda=-4.21388223D-03 EMin= 2.36496610D-03 Quartic linear search produced a step of -0.30547. Iteration 1 RMS(Cart)= 0.16589731 RMS(Int)= 0.00508570 Iteration 2 RMS(Cart)= 0.00880256 RMS(Int)= 0.00032905 Iteration 3 RMS(Cart)= 0.00002685 RMS(Int)= 0.00032847 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02467 0.00235 -0.00081 0.00572 0.00490 2.02957 R2 2.02720 0.00023 -0.00159 0.00305 0.00146 2.02866 R3 2.49328 -0.00170 0.02067 -0.03704 -0.01636 2.47692 R4 2.02799 0.00232 -0.00183 0.00732 0.00550 2.03349 R5 2.89229 -0.01086 0.00546 -0.03510 -0.02964 2.86265 R6 2.04223 0.00203 -0.00618 0.01397 0.00779 2.05002 R7 2.04639 0.00202 -0.00745 0.01604 0.00859 2.05498 R8 2.97306 -0.01540 -0.01921 -0.00626 -0.02547 2.94758 R9 2.04720 0.00213 -0.00770 0.01666 0.00896 2.05616 R10 2.04373 0.00230 -0.00663 0.01523 0.00859 2.05232 R11 2.88449 -0.00678 0.00785 -0.02908 -0.02124 2.86325 R12 2.01040 0.00867 0.00355 0.01027 0.01382 2.02421 R13 2.49259 -0.00138 0.02088 -0.03699 -0.01611 2.47649 R14 2.02768 0.00123 -0.00173 0.00516 0.00342 2.03110 R15 2.02706 0.00023 -0.00154 0.00297 0.00143 2.02849 A1 2.05876 -0.00364 0.01089 -0.03139 -0.02078 2.03798 A2 2.11398 0.00192 -0.00598 0.01757 0.01132 2.12529 A3 2.10978 0.00178 -0.00470 0.01507 0.01010 2.11988 A4 2.06802 0.00387 0.00806 0.00400 0.01095 2.07898 A5 2.17902 -0.00192 -0.02585 0.03547 0.00854 2.18756 A6 2.03502 -0.00189 0.01814 -0.03613 -0.01906 2.01597 A7 1.90267 0.00646 0.00243 -0.00242 0.00060 1.90327 A8 1.85855 0.00731 0.01591 0.02201 0.03742 1.89597 A9 2.03542 -0.01735 -0.03812 0.00090 -0.03709 1.99833 A10 1.88885 -0.00287 0.00665 -0.00396 0.00290 1.89175 A11 1.92379 0.00299 -0.00402 -0.01137 -0.01480 1.90899 A12 1.84801 0.00414 0.01913 -0.00429 0.01466 1.86267 A13 1.88678 0.00559 0.00729 -0.01281 -0.00515 1.88162 A14 1.87506 0.00284 0.01087 -0.00633 0.00461 1.87967 A15 2.06486 -0.02059 -0.04711 0.00533 -0.04174 2.02312 A16 1.88844 -0.00351 0.00678 -0.00670 0.00055 1.88899 A17 1.89435 0.00599 0.00497 -0.00553 -0.00043 1.89392 A18 1.84795 0.01043 0.01915 0.02570 0.04483 1.89278 A19 2.06514 -0.00578 0.00894 -0.03594 -0.02699 2.03815 A20 2.13567 0.00446 -0.01261 0.03373 0.02114 2.15681 A21 2.08222 0.00132 0.00372 0.00220 0.00593 2.08815 A22 2.11318 0.00244 -0.00574 0.01898 0.01324 2.12643 A23 2.11042 0.00159 -0.00490 0.01412 0.00923 2.11965 A24 2.05958 -0.00403 0.01063 -0.03311 -0.02247 2.03711 D1 3.06382 0.00260 0.02376 0.07633 0.10058 -3.11879 D2 -0.02502 0.00121 0.00764 -0.00086 0.00629 -0.01872 D3 -0.03759 0.00079 0.01148 0.03962 0.05160 0.01401 D4 -3.12643 -0.00060 -0.00463 -0.03756 -0.04268 3.11408 D5 0.44265 -0.00259 0.02473 0.11088 0.13516 0.57781 D6 2.47679 0.00119 0.04313 0.11675 0.15954 2.63633 D7 -1.74902 0.00132 0.05444 0.12778 0.18196 -1.56706 D8 -2.64709 -0.00412 0.00889 0.03396 0.04311 -2.60398 D9 -0.61294 -0.00034 0.02729 0.03984 0.06748 -0.54546 D10 1.44443 -0.00021 0.03860 0.05087 0.08991 1.53434 D11 -1.01155 -0.00066 -0.01089 -0.08646 -0.09772 -1.10927 D12 -3.04585 -0.00092 -0.02925 -0.06872 -0.09810 3.13923 D13 1.14884 -0.00317 -0.03105 -0.10109 -0.13237 1.01647 D14 3.09061 0.00173 0.01557 -0.07398 -0.05847 3.03214 D15 1.05631 0.00148 -0.00278 -0.05623 -0.05885 0.99746 D16 -1.03218 -0.00078 -0.00459 -0.08860 -0.09312 -1.12530 D17 1.05156 0.00130 -0.00133 -0.06117 -0.06243 0.98914 D18 -0.98273 0.00105 -0.01969 -0.04342 -0.06281 -1.04555 D19 -3.07123 -0.00121 -0.02149 -0.07579 -0.09708 3.11488 D20 -0.58497 -0.00034 0.01875 -0.02028 -0.00144 -0.58641 D21 2.57623 -0.00024 0.01276 -0.02009 -0.00718 2.56905 D22 1.57166 -0.00314 -0.00026 -0.03854 -0.03888 1.53277 D23 -1.55032 -0.00304 -0.00625 -0.03835 -0.04462 -1.59494 D24 -2.68748 0.00100 0.02123 -0.03581 -0.01470 -2.70218 D25 0.47372 0.00110 0.01523 -0.03563 -0.02043 0.45329 D26 -0.01286 -0.00071 0.00393 -0.01448 -0.01050 -0.02336 D27 3.12777 -0.00076 0.00422 -0.01579 -0.01152 3.11625 D28 -3.13465 -0.00052 -0.00212 -0.01388 -0.01605 3.13249 D29 0.00597 -0.00058 -0.00182 -0.01519 -0.01706 -0.01109 Item Value Threshold Converged? Maximum Force 0.020591 0.000450 NO RMS Force 0.005095 0.000300 NO Maximum Displacement 0.586350 0.001800 NO RMS Displacement 0.167805 0.001200 NO Predicted change in Energy=-1.144060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337254 2.662625 -0.427277 2 1 0 0.079005 3.114460 0.453665 3 1 0 -0.406012 3.281585 -1.301697 4 6 0 -0.734091 1.413483 -0.440438 5 1 0 -1.125255 0.997941 -1.352718 6 6 0 -0.646614 0.453990 0.728531 7 1 0 -0.781483 1.007461 1.651745 8 1 0 -1.451679 -0.272029 0.643062 9 6 0 0.683590 -0.357333 0.801142 10 1 0 0.738292 -0.986715 -0.084744 11 1 0 0.629763 -1.002240 1.673312 12 6 0 1.955096 0.462045 0.888439 13 1 0 1.962090 1.398896 0.369151 14 6 0 3.022960 0.075472 1.542380 15 1 0 3.051871 -0.853528 2.082147 16 1 0 3.914209 0.673395 1.562733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074005 0.000000 3 H 1.073523 1.828789 0.000000 4 C 1.310728 2.086593 2.083077 0.000000 5 H 2.061203 3.031983 2.394775 1.076076 0.000000 6 C 2.511904 2.771313 3.489271 1.514849 2.203765 7 H 2.694298 2.572019 3.746391 2.131744 3.024082 8 H 3.316588 3.721179 4.183740 2.128345 2.387994 9 C 3.416326 3.541132 4.341762 2.585949 3.122147 10 H 3.819923 4.188578 4.583535 2.838200 3.003236 11 H 4.333455 4.328752 5.317394 3.487658 4.029600 12 C 3.439263 3.277812 4.280343 3.146884 3.846887 13 H 2.741950 2.548786 3.456032 2.815145 3.557710 14 C 4.675890 4.368938 5.488697 4.453906 5.142007 15 H 5.490602 5.218699 6.364474 5.082941 5.716172 16 H 5.098246 4.679489 5.802752 5.115381 5.831071 6 7 8 9 10 6 C 0.000000 7 H 1.084824 0.000000 8 H 1.087446 1.761732 0.000000 9 C 1.559795 2.175460 2.142811 0.000000 10 H 2.157548 3.049893 2.415875 1.088075 0.000000 11 H 2.154613 2.455805 2.434548 1.086041 1.761472 12 C 2.606632 2.892919 3.493593 1.515167 2.127582 13 H 2.797738 3.053762 3.810621 2.214841 2.719346 14 C 3.777750 3.918463 4.577327 2.491868 2.999247 15 H 4.149779 4.282888 4.763514 2.737871 3.172665 16 H 4.641674 4.708402 5.525611 3.475532 3.944185 11 12 13 14 15 11 H 0.000000 12 C 2.125245 0.000000 13 H 3.039966 1.071167 0.000000 14 C 2.627927 1.310500 2.062369 0.000000 15 H 2.460868 2.087723 3.032391 1.074814 0.000000 16 H 3.688844 2.082658 2.400367 1.073430 1.828910 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 2.047632 -1.123009 0.115870 2 1 0 1.563627 -1.559446 0.969538 3 1 0 2.750169 -1.741226 -0.410153 4 6 0 1.788312 0.101419 -0.273409 5 1 0 2.282390 0.488711 -1.147383 6 6 0 0.791729 1.036224 0.380602 7 1 0 0.769180 0.839707 1.447240 8 1 0 1.123749 2.060348 0.227397 9 6 0 -0.655564 0.942976 -0.193512 10 1 0 -0.620661 1.252827 -1.235952 11 1 0 -1.273007 1.651320 0.351004 12 6 0 -1.311044 -0.421018 -0.118716 13 1 0 -0.668853 -1.271585 -0.226070 14 6 0 -2.598268 -0.598165 0.051830 15 1 0 -3.273499 0.229460 0.171518 16 1 0 -3.029880 -1.580679 0.076869 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8028235 2.0011571 1.6448813 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 217.7265106070 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= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.005333 0.002219 0.011042 Ang= 1.43 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=4722987. 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) = -231.687817235 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0017 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 0.001411885 0.007188044 0.000606768 2 1 -0.001289783 0.001632653 0.000550153 3 1 0.000237007 0.000790203 0.000640285 4 6 0.002552240 -0.012854842 -0.003504134 5 1 -0.000246875 -0.000173330 -0.000385710 6 6 0.000763937 0.003440824 0.002740353 7 1 0.000596585 -0.001718173 0.000720096 8 1 0.000102421 0.002679100 0.002847428 9 6 -0.000621929 0.000287759 -0.003823854 10 1 -0.000266962 -0.000327574 0.001052957 11 1 -0.000403368 -0.002054457 -0.002905158 12 6 -0.009865907 0.002683049 -0.000763728 13 1 -0.000506449 0.000405593 -0.003034481 14 6 0.005894677 -0.001320603 0.004212276 15 1 0.001101995 0.000099262 0.000447092 16 1 0.000540526 -0.000757509 0.000599655 ------------------------------------------------------------------- Cartesian Forces: Max 0.012854842 RMS 0.003175164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009349684 RMS 0.002346514 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.10D-03 DEPred=-1.14D-03 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 5.0454D-01 1.3204D+00 Trust test= 1.84D+00 RLast= 4.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00239 0.00273 0.01247 0.01391 Eigenvalues --- 0.02676 0.02681 0.02684 0.02864 0.03694 Eigenvalues --- 0.04155 0.05316 0.05461 0.09417 0.09748 Eigenvalues --- 0.12923 0.13103 0.15117 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16070 0.21018 0.22028 Eigenvalues --- 0.22064 0.22948 0.28137 0.28530 0.29444 Eigenvalues --- 0.37023 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37628 Eigenvalues --- 0.53930 0.58906 RFO step: Lambda=-4.80932501D-03 EMin= 2.32084393D-03 Quartic linear search produced a step of -0.15266. Iteration 1 RMS(Cart)= 0.10059493 RMS(Int)= 0.01152107 Iteration 2 RMS(Cart)= 0.02190833 RMS(Int)= 0.00023711 Iteration 3 RMS(Cart)= 0.00031991 RMS(Int)= 0.00012599 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02957 0.00064 -0.00075 0.00283 0.00208 2.03166 R2 2.02866 -0.00008 -0.00022 -0.00044 -0.00066 2.02800 R3 2.47692 0.00929 0.00250 0.01944 0.02193 2.49885 R4 2.03349 0.00048 -0.00084 0.00219 0.00135 2.03484 R5 2.86265 -0.00070 0.00452 -0.01002 -0.00550 2.85715 R6 2.05002 -0.00034 -0.00119 -0.00101 -0.00220 2.04782 R7 2.05498 -0.00209 -0.00131 -0.00543 -0.00674 2.04824 R8 2.94758 -0.00320 0.00389 -0.02771 -0.02382 2.92377 R9 2.05616 -0.00068 -0.00137 -0.00213 -0.00349 2.05267 R10 2.05232 -0.00109 -0.00131 -0.00271 -0.00402 2.04830 R11 2.86325 -0.00169 0.00324 -0.00896 -0.00571 2.85754 R12 2.02421 0.00182 -0.00211 0.01084 0.00873 2.03294 R13 2.47649 0.00935 0.00246 0.01973 0.02219 2.49868 R14 2.03110 0.00017 -0.00052 0.00077 0.00025 2.03135 R15 2.02849 0.00004 -0.00022 -0.00015 -0.00037 2.02812 A1 2.03798 -0.00135 0.00317 -0.00990 -0.00688 2.03110 A2 2.12529 0.00064 -0.00173 0.00478 0.00290 2.12819 A3 2.11988 0.00072 -0.00154 0.00535 0.00366 2.12354 A4 2.07898 0.00079 -0.00167 0.01129 0.00939 2.08836 A5 2.18756 -0.00141 -0.00130 -0.01403 -0.01557 2.17199 A6 2.01597 0.00066 0.00291 0.00410 0.00678 2.02274 A7 1.90327 0.00323 -0.00009 0.02757 0.02754 1.93081 A8 1.89597 0.00140 -0.00571 0.01995 0.01412 1.91009 A9 1.99833 -0.00555 0.00566 -0.04932 -0.04348 1.95485 A10 1.89175 -0.00179 -0.00044 -0.01222 -0.01288 1.87887 A11 1.90899 0.00112 0.00226 0.00235 0.00493 1.91392 A12 1.86267 0.00163 -0.00224 0.01240 0.01019 1.87285 A13 1.88162 0.00252 0.00079 0.01539 0.01636 1.89798 A14 1.87967 0.00159 -0.00070 0.00866 0.00815 1.88782 A15 2.02312 -0.00700 0.00637 -0.06102 -0.05444 1.96868 A16 1.88899 -0.00210 -0.00008 -0.01382 -0.01418 1.87481 A17 1.89392 0.00232 0.00007 0.01668 0.01684 1.91076 A18 1.89278 0.00279 -0.00684 0.03543 0.02847 1.92125 A19 2.03815 -0.00225 0.00412 -0.01634 -0.01229 2.02585 A20 2.15681 0.00178 -0.00323 0.00862 0.00532 2.16213 A21 2.08815 0.00047 -0.00091 0.00747 0.00649 2.09464 A22 2.12643 0.00085 -0.00202 0.00673 0.00471 2.13114 A23 2.11965 0.00070 -0.00141 0.00486 0.00345 2.12310 A24 2.03711 -0.00155 0.00343 -0.01159 -0.00816 2.02895 D1 -3.11879 -0.00222 -0.01535 -0.04552 -0.06097 3.10343 D2 -0.01872 -0.00090 -0.00096 -0.00384 -0.00471 -0.02343 D3 0.01401 -0.00049 -0.00788 -0.01451 -0.02249 -0.00848 D4 3.11408 0.00083 0.00652 0.02716 0.03377 -3.13533 D5 0.57781 -0.00233 -0.02063 -0.23533 -0.25612 0.32169 D6 2.63633 -0.00186 -0.02435 -0.22306 -0.24724 2.38909 D7 -1.56706 -0.00234 -0.02778 -0.22470 -0.25229 -1.81935 D8 -2.60398 -0.00105 -0.00658 -0.19482 -0.20169 -2.80567 D9 -0.54546 -0.00058 -0.01030 -0.18254 -0.19281 -0.73827 D10 1.53434 -0.00106 -0.01373 -0.18419 -0.19786 1.33647 D11 -1.10927 0.00078 0.01492 0.04577 0.06074 -1.04854 D12 3.13923 0.00110 0.01498 0.04950 0.06451 -3.07944 D13 1.01647 0.00098 0.02021 0.03793 0.05805 1.07452 D14 3.03214 -0.00036 0.00893 0.04295 0.05191 3.08405 D15 0.99746 -0.00003 0.00898 0.04668 0.05569 1.05314 D16 -1.12530 -0.00015 0.01422 0.03510 0.04923 -1.07607 D17 0.98914 0.00028 0.00953 0.04935 0.05894 1.04807 D18 -1.04555 0.00061 0.00959 0.05308 0.06271 -0.98283 D19 3.11488 0.00049 0.01482 0.04151 0.05625 -3.11205 D20 -0.58641 -0.00144 0.00022 -0.14749 -0.14729 -0.73371 D21 2.56905 -0.00103 0.00110 -0.12607 -0.12509 2.44396 D22 1.53277 -0.00117 0.00594 -0.15650 -0.15066 1.38211 D23 -1.59494 -0.00076 0.00681 -0.13508 -0.12847 -1.72341 D24 -2.70218 -0.00086 0.00224 -0.14431 -0.14180 -2.84397 D25 0.45329 -0.00045 0.00312 -0.12289 -0.11960 0.33369 D26 -0.02336 -0.00026 0.00160 -0.01667 -0.01513 -0.03849 D27 3.11625 -0.00026 0.00176 -0.01686 -0.01517 3.10108 D28 3.13249 0.00018 0.00245 0.00551 0.00803 3.14052 D29 -0.01109 0.00018 0.00260 0.00532 0.00799 -0.00310 Item Value Threshold Converged? Maximum Force 0.009350 0.000450 NO RMS Force 0.002347 0.000300 NO Maximum Displacement 0.430200 0.001800 NO RMS Displacement 0.111533 0.001200 NO Predicted change in Energy=-3.646306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392235 2.697043 -0.403414 2 1 0 -0.148647 3.201470 0.514230 3 1 0 -0.445099 3.308296 -1.283912 4 6 0 -0.645826 1.399842 -0.442540 5 1 0 -0.920513 0.938611 -1.375970 6 6 0 -0.597698 0.482445 0.758305 7 1 0 -0.650726 1.053800 1.677579 8 1 0 -1.451231 -0.185245 0.736623 9 6 0 0.674919 -0.397442 0.764983 10 1 0 0.683209 -1.006118 -0.134646 11 1 0 0.615483 -1.071138 1.612018 12 6 0 1.948436 0.414770 0.835999 13 1 0 1.980726 1.298046 0.222734 14 6 0 2.999830 0.075036 1.562277 15 1 0 3.003942 -0.799467 2.187362 16 1 0 3.899914 0.659556 1.557803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075106 0.000000 3 H 1.073174 1.825544 0.000000 4 C 1.322335 2.099633 2.095327 0.000000 5 H 2.077745 3.047813 2.418657 1.076791 0.000000 6 C 2.509233 2.766643 3.489896 1.511940 2.206225 7 H 2.664131 2.493581 3.727662 2.148179 3.067607 8 H 3.275476 3.635384 4.159290 2.133449 2.451074 9 C 3.475601 3.700446 4.380057 2.536278 2.985652 10 H 3.865517 4.337836 4.605222 2.765823 2.809766 11 H 4.390518 4.477076 5.356369 3.452224 3.914901 12 C 3.496234 3.502426 4.312253 3.055360 3.660339 13 H 2.824924 2.870927 3.492237 2.711406 3.332002 14 C 4.716456 4.559155 5.515641 4.366372 4.974751 15 H 5.520119 5.361499 6.389002 5.007409 5.578494 16 H 5.140065 4.892976 5.828405 5.021269 5.649904 6 7 8 9 10 6 C 0.000000 7 H 1.083661 0.000000 8 H 1.083881 1.749696 0.000000 9 C 1.547190 2.167087 2.136900 0.000000 10 H 2.157292 3.050706 2.447198 1.086226 0.000000 11 H 2.148082 2.474459 2.412971 1.083913 1.749185 12 C 2.548218 2.805755 3.453640 1.512143 2.135854 13 H 2.756866 3.016748 3.773932 2.207679 2.668416 14 C 3.708714 3.781247 4.534467 2.502824 3.068416 15 H 4.081337 4.129294 4.725513 2.758466 3.289411 16 H 4.571551 4.569256 5.479304 3.485169 3.998255 11 12 13 14 15 11 H 0.000000 12 C 2.141703 0.000000 13 H 3.067088 1.075785 0.000000 14 C 2.645997 1.322243 2.080553 0.000000 15 H 2.471753 2.101106 3.050622 1.074944 0.000000 16 H 3.712914 2.095039 2.423502 1.073236 1.824242 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 2.131263 -1.062406 0.133120 2 1 0 1.809700 -1.459693 1.078960 3 1 0 2.831587 -1.657790 -0.420745 4 6 0 1.713754 0.111052 -0.311009 5 1 0 2.086762 0.489683 -1.247483 6 6 0 0.736495 1.003665 0.419859 7 1 0 0.675464 0.727036 1.465839 8 1 0 1.079792 2.030581 0.370975 9 6 0 -0.674446 0.959396 -0.213452 10 1 0 -0.605118 1.295012 -1.244201 11 1 0 -1.304658 1.664815 0.315779 12 6 0 -1.291864 -0.420359 -0.172868 13 1 0 -0.635457 -1.239235 -0.409270 14 6 0 -2.566930 -0.649846 0.091463 15 1 0 -3.252027 0.142635 0.332544 16 1 0 -2.975682 -1.642057 0.074928 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8040266 2.0057480 1.6683088 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0782639846 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= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.005704 -0.002367 -0.011774 Ang= -1.52 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=4723030. 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) = -231.690790993 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003993169 -0.006079014 -0.000749594 2 1 0.000538305 -0.000731523 -0.000322211 3 1 0.000697870 0.000125463 -0.000307602 4 6 -0.002201729 0.007377193 0.002789881 5 1 0.002314916 -0.000460425 -0.000123065 6 6 -0.000869870 0.000782983 -0.001879726 7 1 0.001391499 0.000951138 -0.000497241 8 1 -0.002648464 0.000889187 0.000114516 9 6 0.001415911 0.001558961 0.000959816 10 1 0.000058008 0.000501903 -0.001207599 11 1 0.002135390 -0.001311662 -0.000168522 12 6 0.007141929 -0.005449628 0.004006551 13 1 -0.000050536 -0.001854695 0.000513448 14 6 -0.005808139 0.003250682 -0.003256459 15 1 -0.000123213 -0.000025301 -0.000331291 16 1 0.000001290 0.000474738 0.000459098 ------------------------------------------------------------------- Cartesian Forces: Max 0.007377193 RMS 0.002552563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007384538 RMS 0.001791540 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.97D-03 DEPred=-3.65D-03 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 6.82D-01 DXNew= 8.4853D-01 2.0448D+00 Trust test= 8.16D-01 RLast= 6.82D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00246 0.00294 0.01277 0.01469 Eigenvalues --- 0.02680 0.02683 0.02713 0.02955 0.03955 Eigenvalues --- 0.04347 0.05364 0.05483 0.09092 0.09502 Eigenvalues --- 0.12335 0.12931 0.14452 0.15993 0.16000 Eigenvalues --- 0.16000 0.16009 0.16073 0.19844 0.21959 Eigenvalues --- 0.22014 0.24294 0.27951 0.28642 0.32527 Eigenvalues --- 0.37023 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37535 0.38023 Eigenvalues --- 0.53932 0.65251 RFO step: Lambda=-2.29078841D-03 EMin= 2.19919361D-03 Quartic linear search produced a step of 0.18761. Iteration 1 RMS(Cart)= 0.09671518 RMS(Int)= 0.00315076 Iteration 2 RMS(Cart)= 0.00497797 RMS(Int)= 0.00012920 Iteration 3 RMS(Cart)= 0.00001154 RMS(Int)= 0.00012896 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03166 -0.00050 0.00039 -0.00135 -0.00096 2.03069 R2 2.02800 0.00029 -0.00012 0.00034 0.00021 2.02822 R3 2.49885 -0.00713 0.00411 -0.00846 -0.00435 2.49450 R4 2.03484 -0.00029 0.00025 -0.00107 -0.00082 2.03402 R5 2.85715 -0.00080 -0.00103 -0.00249 -0.00352 2.85363 R6 2.04782 0.00001 -0.00041 -0.00135 -0.00176 2.04606 R7 2.04824 0.00154 -0.00126 0.00254 0.00128 2.04952 R8 2.92377 0.00555 -0.00447 0.01154 0.00707 2.93084 R9 2.05267 0.00072 -0.00066 0.00011 -0.00055 2.05212 R10 2.04830 0.00057 -0.00075 0.00013 -0.00062 2.04767 R11 2.85754 -0.00089 -0.00107 -0.00123 -0.00230 2.85524 R12 2.03294 -0.00182 0.00164 -0.00305 -0.00141 2.03153 R13 2.49868 -0.00738 0.00416 -0.00884 -0.00468 2.49400 R14 2.03135 -0.00017 0.00005 -0.00081 -0.00076 2.03059 R15 2.02812 0.00026 -0.00007 0.00024 0.00017 2.02829 A1 2.03110 0.00022 -0.00129 0.00453 0.00292 2.03402 A2 2.12819 -0.00064 0.00054 -0.00495 -0.00472 2.12347 A3 2.12354 0.00045 0.00069 0.00167 0.00205 2.12559 A4 2.08836 -0.00070 0.00176 0.00038 0.00171 2.09008 A5 2.17199 0.00170 -0.00292 0.00029 -0.00307 2.16893 A6 2.02274 -0.00100 0.00127 0.00006 0.00090 2.02364 A7 1.93081 -0.00104 0.00517 -0.00784 -0.00274 1.92807 A8 1.91009 -0.00241 0.00265 -0.00836 -0.00572 1.90438 A9 1.95485 0.00350 -0.00816 0.00298 -0.00517 1.94968 A10 1.87887 0.00051 -0.00242 0.00370 0.00123 1.88011 A11 1.91392 -0.00110 0.00093 -0.00597 -0.00503 1.90889 A12 1.87285 0.00047 0.00191 0.01623 0.01816 1.89102 A13 1.89798 -0.00116 0.00307 -0.00120 0.00187 1.89985 A14 1.88782 0.00074 0.00153 0.01272 0.01428 1.90210 A15 1.96868 0.00335 -0.01021 0.00042 -0.00975 1.95894 A16 1.87481 0.00032 -0.00266 0.00120 -0.00156 1.87325 A17 1.91076 -0.00060 0.00316 -0.00080 0.00235 1.91311 A18 1.92125 -0.00276 0.00534 -0.01207 -0.00670 1.91455 A19 2.02585 -0.00115 -0.00231 -0.00256 -0.00514 2.02071 A20 2.16213 0.00183 0.00100 0.00466 0.00538 2.16751 A21 2.09464 -0.00066 0.00122 -0.00063 0.00030 2.09495 A22 2.13114 -0.00029 0.00088 -0.00312 -0.00226 2.12888 A23 2.12310 0.00014 0.00065 -0.00055 0.00008 2.12317 A24 2.02895 0.00015 -0.00153 0.00370 0.00215 2.03110 D1 3.10343 0.00092 -0.01144 0.06527 0.05383 -3.12593 D2 -0.02343 0.00030 -0.00088 0.00310 0.00221 -0.02122 D3 -0.00848 -0.00030 -0.00422 0.01270 0.00848 0.00000 D4 -3.13533 -0.00092 0.00634 -0.04948 -0.04314 3.10471 D5 0.32169 -0.00002 -0.04805 -0.09993 -0.14802 0.17367 D6 2.38909 -0.00152 -0.04639 -0.10530 -0.15166 2.23742 D7 -1.81935 -0.00032 -0.04733 -0.08869 -0.13601 -1.95537 D8 -2.80567 -0.00062 -0.03784 -0.15999 -0.19787 -3.00354 D9 -0.73827 -0.00212 -0.03617 -0.16537 -0.20151 -0.93978 D10 1.33647 -0.00092 -0.03712 -0.14875 -0.18586 1.15061 D11 -1.04854 0.00066 0.01140 0.07649 0.08792 -0.96062 D12 -3.07944 0.00049 0.01210 0.06882 0.08092 -2.99852 D13 1.07452 0.00129 0.01089 0.07490 0.08582 1.16034 D14 3.08405 0.00036 0.00974 0.08875 0.09849 -3.10064 D15 1.05314 0.00020 0.01045 0.08108 0.09149 1.14464 D16 -1.07607 0.00100 0.00924 0.08716 0.09639 -0.97969 D17 1.04807 0.00008 0.01106 0.07848 0.08956 1.13763 D18 -0.98283 -0.00008 0.01177 0.07082 0.08256 -0.90028 D19 -3.11205 0.00072 0.01055 0.07689 0.08745 -3.02460 D20 -0.73371 -0.00004 -0.02763 -0.09903 -0.12669 -0.86039 D21 2.44396 -0.00071 -0.02347 -0.14636 -0.16982 2.27414 D22 1.38211 0.00031 -0.02827 -0.10085 -0.12916 1.25295 D23 -1.72341 -0.00037 -0.02410 -0.14818 -0.17229 -1.89570 D24 -2.84397 -0.00130 -0.02660 -0.10703 -0.13362 -2.97759 D25 0.33369 -0.00197 -0.02244 -0.15436 -0.17675 0.15694 D26 -0.03849 0.00054 -0.00284 0.03011 0.02729 -0.01120 D27 3.10108 0.00087 -0.00285 0.04087 0.03805 3.13912 D28 3.14052 -0.00015 0.00151 -0.01895 -0.01747 3.12305 D29 -0.00310 0.00018 0.00150 -0.00819 -0.00672 -0.00981 Item Value Threshold Converged? Maximum Force 0.007385 0.000450 NO RMS Force 0.001792 0.000300 NO Maximum Displacement 0.279526 0.001800 NO RMS Displacement 0.096829 0.001200 NO Predicted change in Energy=-1.577866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.486844 2.718337 -0.402653 2 1 0 -0.287010 3.242869 0.513693 3 1 0 -0.533449 3.312704 -1.295122 4 6 0 -0.649117 1.408605 -0.430202 5 1 0 -0.833705 0.912843 -1.367589 6 6 0 -0.549645 0.513768 0.782114 7 1 0 -0.502807 1.106171 1.687194 8 1 0 -1.437308 -0.106759 0.839261 9 6 0 0.690916 -0.414234 0.709915 10 1 0 0.656916 -0.973802 -0.220131 11 1 0 0.641903 -1.131858 1.520325 12 6 0 1.987571 0.357179 0.790566 13 1 0 2.071245 1.201295 0.130128 14 6 0 2.979063 0.057634 1.608494 15 1 0 2.922061 -0.768542 2.293200 16 1 0 3.884696 0.633297 1.630239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074596 0.000000 3 H 1.073287 1.826861 0.000000 4 C 1.320034 2.094417 2.094530 0.000000 5 H 2.076349 3.044195 2.419657 1.076358 0.000000 6 C 2.503545 2.754817 3.485571 1.510078 2.204806 7 H 2.639468 2.447274 3.709978 2.143884 3.078729 8 H 3.229071 3.556570 4.131014 2.128171 2.504817 9 C 3.526744 3.790679 4.405599 2.533436 2.898555 10 H 3.869546 4.382899 4.576757 2.725016 2.664214 11 H 4.449260 4.584149 5.390948 3.453294 3.833832 12 C 3.622370 3.684777 4.409168 3.089967 3.595274 13 H 3.021439 3.142692 3.643325 2.785196 3.281021 14 C 4.810048 4.691646 5.600376 4.375511 4.911788 15 H 5.571946 5.436561 6.439967 4.991012 5.507650 16 H 5.252657 5.045758 5.937757 5.040038 5.597181 6 7 8 9 10 6 C 0.000000 7 H 1.082730 0.000000 8 H 1.084558 1.750281 0.000000 9 C 1.550933 2.166029 2.154207 0.000000 10 H 2.161747 3.051087 2.501969 1.085936 0.000000 11 H 2.161673 2.519321 2.416153 1.083583 1.747683 12 C 2.542058 2.750802 3.456502 1.510926 2.136273 13 H 2.786906 3.009858 3.811013 2.202588 2.618024 14 C 3.652773 3.637175 4.485876 2.503143 3.130511 15 H 3.997555 3.951141 4.642843 2.758684 3.389668 16 H 4.516303 4.413280 5.431120 3.484903 4.052802 11 12 13 14 15 11 H 0.000000 12 C 2.135557 0.000000 13 H 3.069083 1.075040 0.000000 14 C 2.623926 1.319769 2.077898 0.000000 15 H 2.434842 2.097243 3.046806 1.074541 0.000000 16 H 3.693719 2.092935 2.421066 1.073327 1.825196 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 2.227979 -1.001107 0.133496 2 1 0 1.961334 -1.412607 1.089700 3 1 0 2.924396 -1.567382 -0.454961 4 6 0 1.711671 0.133401 -0.301024 5 1 0 1.989575 0.510160 -1.270235 6 6 0 0.694489 0.950892 0.458833 7 1 0 0.583255 0.574125 1.467783 8 1 0 1.041356 1.976308 0.525705 9 6 0 -0.686694 0.947762 -0.246658 10 1 0 -0.558732 1.287442 -1.270132 11 1 0 -1.337738 1.657467 0.249943 12 6 0 -1.327696 -0.420448 -0.242774 13 1 0 -0.701563 -1.231006 -0.569370 14 6 0 -2.569706 -0.656462 0.136040 15 1 0 -3.217239 0.127361 0.483833 16 1 0 -2.984910 -1.646102 0.120255 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0090064 1.9456095 1.6547399 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 217.7451630781 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= 9.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.007847 -0.000672 -0.006991 Ang= -1.21 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=4722960. 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) = -231.692274831 A.U. after 13 cycles NFock= 13 Conv=0.15D-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 0.000084892 -0.004274919 -0.001278719 2 1 -0.000593232 0.000133434 -0.000149168 3 1 -0.000871849 0.000396465 0.000134153 4 6 0.002690272 0.005684918 0.002258431 5 1 -0.000486320 -0.000555932 0.000121418 6 6 -0.001138062 -0.000278124 -0.001964471 7 1 0.000485973 0.000846282 0.000164601 8 1 -0.001143189 -0.000806158 0.000398045 9 6 0.001056908 0.000646155 0.000586864 10 1 -0.000320348 0.000152729 -0.001254518 11 1 0.000616879 -0.000760854 0.000298936 12 6 0.002548462 -0.002173151 0.003712390 13 1 0.000260096 -0.000927123 -0.000488043 14 6 -0.003628138 0.002332652 -0.002358203 15 1 0.000236921 -0.000345609 -0.000258661 16 1 0.000200736 -0.000070765 0.000076944 ------------------------------------------------------------------- Cartesian Forces: Max 0.005684918 RMS 0.001645949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004405938 RMS 0.000960521 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 Update second derivatives using D2CorX and points 4 5 DE= -1.48D-03 DEPred=-1.58D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 6.31D-01 DXNew= 1.4270D+00 1.8925D+00 Trust test= 9.40D-01 RLast= 6.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00254 0.00343 0.01272 0.01607 Eigenvalues --- 0.02681 0.02689 0.02761 0.03288 0.04004 Eigenvalues --- 0.04368 0.05352 0.05475 0.09067 0.09433 Eigenvalues --- 0.12288 0.12754 0.14594 0.15988 0.16000 Eigenvalues --- 0.16002 0.16003 0.16100 0.19926 0.21950 Eigenvalues --- 0.22150 0.23690 0.27877 0.28681 0.31058 Eigenvalues --- 0.37064 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37358 0.37782 Eigenvalues --- 0.53930 0.58784 RFO step: Lambda=-7.24438063D-04 EMin= 1.99140960D-03 Quartic linear search produced a step of 0.32599. Iteration 1 RMS(Cart)= 0.08221923 RMS(Int)= 0.00328480 Iteration 2 RMS(Cart)= 0.00487253 RMS(Int)= 0.00011677 Iteration 3 RMS(Cart)= 0.00001028 RMS(Int)= 0.00011645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 -0.00017 -0.00031 -0.00016 -0.00047 2.03022 R2 2.02822 0.00015 0.00007 0.00055 0.00062 2.02884 R3 2.49450 -0.00391 -0.00142 -0.00927 -0.01068 2.48382 R4 2.03402 0.00023 -0.00027 0.00123 0.00096 2.03498 R5 2.85363 -0.00011 -0.00115 -0.00283 -0.00398 2.84966 R6 2.04606 0.00062 -0.00057 0.00248 0.00191 2.04797 R7 2.04952 0.00142 0.00042 0.00508 0.00549 2.05501 R8 2.93084 0.00145 0.00231 0.00316 0.00547 2.93631 R9 2.05212 0.00101 -0.00018 0.00381 0.00363 2.05575 R10 2.04767 0.00070 -0.00020 0.00273 0.00252 2.05020 R11 2.85524 -0.00090 -0.00075 -0.00568 -0.00643 2.84880 R12 2.03153 -0.00041 -0.00046 0.00006 -0.00040 2.03113 R13 2.49400 -0.00441 -0.00152 -0.01041 -0.01193 2.48207 R14 2.03059 0.00009 -0.00025 0.00053 0.00028 2.03087 R15 2.02829 0.00013 0.00006 0.00052 0.00058 2.02887 A1 2.03402 -0.00028 0.00095 -0.00347 -0.00284 2.03119 A2 2.12347 0.00007 -0.00154 0.00144 -0.00041 2.12306 A3 2.12559 0.00023 0.00067 0.00274 0.00308 2.12867 A4 2.09008 -0.00069 0.00056 -0.00054 -0.00041 2.08967 A5 2.16893 0.00255 -0.00100 0.01434 0.01292 2.18185 A6 2.02364 -0.00184 0.00029 -0.01189 -0.01201 2.01162 A7 1.92807 -0.00068 -0.00089 -0.00677 -0.00770 1.92037 A8 1.90438 -0.00014 -0.00186 0.00620 0.00433 1.90871 A9 1.94968 0.00116 -0.00168 0.00046 -0.00126 1.94842 A10 1.88011 0.00027 0.00040 0.00258 0.00300 1.88311 A11 1.90889 -0.00013 -0.00164 -0.00309 -0.00478 1.90411 A12 1.89102 -0.00051 0.00592 0.00090 0.00682 1.89783 A13 1.89985 -0.00048 0.00061 -0.00448 -0.00390 1.89595 A14 1.90210 0.00035 0.00465 0.00635 0.01100 1.91310 A15 1.95894 0.00050 -0.00318 -0.00476 -0.00795 1.95099 A16 1.87325 0.00018 -0.00051 0.00304 0.00252 1.87577 A17 1.91311 0.00006 0.00077 0.00021 0.00095 1.91406 A18 1.91455 -0.00062 -0.00219 -0.00001 -0.00216 1.91239 A19 2.02071 -0.00066 -0.00168 -0.00636 -0.00813 2.01258 A20 2.16751 0.00109 0.00175 0.00780 0.00946 2.17697 A21 2.09495 -0.00043 0.00010 -0.00136 -0.00135 2.09360 A22 2.12888 -0.00004 -0.00074 0.00072 -0.00006 2.12882 A23 2.12317 0.00019 0.00003 0.00223 0.00220 2.12537 A24 2.03110 -0.00015 0.00070 -0.00279 -0.00215 2.02895 D1 -3.12593 -0.00089 0.01755 -0.04974 -0.03226 3.12500 D2 -0.02122 -0.00011 0.00072 0.01481 0.01561 -0.00561 D3 0.00000 0.00041 0.00276 0.00623 0.00892 0.00892 D4 3.10471 0.00118 -0.01406 0.07078 0.05679 -3.12169 D5 0.17367 -0.00055 -0.04825 -0.04961 -0.09780 0.07587 D6 2.23742 -0.00070 -0.04944 -0.04670 -0.09609 2.14133 D7 -1.95537 -0.00070 -0.04434 -0.04122 -0.08552 -2.04089 D8 -3.00354 0.00022 -0.06450 0.01290 -0.05164 -3.05518 D9 -0.93978 0.00006 -0.06569 0.01582 -0.04993 -0.98971 D10 1.15061 0.00006 -0.06059 0.02130 -0.03936 1.11126 D11 -0.96062 0.00002 0.02866 0.00438 0.03304 -0.92758 D12 -2.99852 -0.00011 0.02638 -0.00029 0.02608 -2.97244 D13 1.16034 0.00009 0.02798 -0.00155 0.02646 1.18680 D14 -3.10064 0.00020 0.03211 0.01482 0.04691 -3.05374 D15 1.14464 0.00006 0.02983 0.01015 0.03995 1.18459 D16 -0.97969 0.00027 0.03142 0.00890 0.04033 -0.93936 D17 1.13763 0.00023 0.02919 0.01293 0.04213 1.17975 D18 -0.90028 0.00010 0.02691 0.00827 0.03517 -0.86511 D19 -3.02460 0.00030 0.02851 0.00701 0.03555 -2.98905 D20 -0.86039 -0.00024 -0.04130 -0.11676 -0.15806 -1.01846 D21 2.27414 -0.00011 -0.05536 -0.10482 -0.16017 2.11397 D22 1.25295 -0.00048 -0.04210 -0.12546 -0.16757 1.08539 D23 -1.89570 -0.00035 -0.05616 -0.11352 -0.16967 -2.06537 D24 -2.97759 -0.00059 -0.04356 -0.12164 -0.16522 3.14037 D25 0.15694 -0.00046 -0.05762 -0.10970 -0.16732 -0.01038 D26 -0.01120 0.00035 0.00890 0.01199 0.02090 0.00971 D27 3.13912 -0.00013 0.01240 -0.01015 0.00227 3.14139 D28 3.12305 0.00048 -0.00569 0.02439 0.01869 -3.14144 D29 -0.00981 0.00001 -0.00219 0.00226 0.00005 -0.00976 Item Value Threshold Converged? Maximum Force 0.004406 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.264264 0.001800 NO RMS Displacement 0.081747 0.001200 NO Predicted change in Energy=-5.027261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517264 2.735464 -0.387892 2 1 0 -0.342370 3.267736 0.528796 3 1 0 -0.623476 3.332906 -1.273574 4 6 0 -0.622960 1.425628 -0.415312 5 1 0 -0.813670 0.924697 -1.349303 6 6 0 -0.510731 0.523223 0.787624 7 1 0 -0.406579 1.116705 1.688414 8 1 0 -1.418424 -0.068440 0.880395 9 6 0 0.703004 -0.439807 0.670144 10 1 0 0.637645 -0.967087 -0.279140 11 1 0 0.656102 -1.182759 1.459366 12 6 0 2.014021 0.300073 0.750345 13 1 0 2.158327 1.061452 0.005538 14 6 0 2.944319 0.078742 1.650749 15 1 0 2.834044 -0.674067 2.409745 16 1 0 3.862499 0.635039 1.663538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074345 0.000000 3 H 1.073616 1.825324 0.000000 4 C 1.314380 2.088883 2.091489 0.000000 5 H 2.071484 3.039607 2.416895 1.076866 0.000000 6 C 2.505173 2.761827 3.486484 1.507973 2.195315 7 H 2.635086 2.444539 3.705667 2.137268 3.070881 8 H 3.206637 3.523008 4.103740 2.131632 2.514677 9 C 3.562421 3.854694 4.446454 2.533030 2.870598 10 H 3.880017 4.421189 4.590128 2.707905 2.613506 11 H 4.487942 4.655084 5.431161 3.457469 3.806602 12 C 3.692441 3.795878 4.500080 3.095044 3.576942 13 H 3.180549 3.375644 3.812357 2.836424 3.269108 14 C 4.816304 4.714953 5.645388 4.336840 4.882461 15 H 5.539219 5.400499 6.448033 4.933614 5.476523 16 H 5.272805 5.089170 6.002424 5.006595 5.570248 6 7 8 9 10 6 C 0.000000 7 H 1.083739 0.000000 8 H 1.087464 1.755361 0.000000 9 C 1.553828 2.165820 2.163925 0.000000 10 H 2.162817 3.050222 2.525768 1.087858 0.000000 11 H 2.173272 2.543479 2.424988 1.084919 1.751929 12 C 2.534868 2.721427 3.454619 1.507522 2.135403 13 H 2.832882 3.068202 3.851646 2.193957 2.551174 14 C 3.588860 3.508176 4.432677 2.500795 3.184175 15 H 3.905419 3.772111 4.559515 2.760874 3.484269 16 H 4.461487 4.296236 5.384825 3.482031 4.091514 11 12 13 14 15 11 H 0.000000 12 C 2.132005 0.000000 13 H 3.067047 1.074830 0.000000 14 C 2.619914 1.313456 2.071285 0.000000 15 H 2.430108 2.091649 3.041189 1.074689 0.000000 16 H 3.691485 2.088778 2.415573 1.073632 1.824364 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 2.269257 -0.972336 0.129616 2 1 0 2.032367 -1.404999 1.084029 3 1 0 3.014577 -1.480385 -0.452652 4 6 0 1.696059 0.134670 -0.287011 5 1 0 1.967918 0.549802 -1.242730 6 6 0 0.661918 0.916371 0.483364 7 1 0 0.516260 0.474914 1.462337 8 1 0 1.012659 1.935874 0.625393 9 6 0 -0.699822 0.956535 -0.263920 10 1 0 -0.530214 1.317022 -1.276203 11 1 0 -1.363398 1.661322 0.225969 12 6 0 -1.352046 -0.401753 -0.311656 13 1 0 -0.771169 -1.174192 -0.781954 14 6 0 -2.537913 -0.680114 0.179670 15 1 0 -3.146061 0.066843 0.656292 16 1 0 -2.957653 -1.666441 0.119140 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0241862 1.9333992 1.6618955 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 217.8193595665 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= 9.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.010428 -0.000365 -0.004882 Ang= -1.32 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=4722969. 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) = -231.692592715 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0017 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 -0.001262429 0.002852946 0.000399208 2 1 0.000575274 0.000278997 -0.000062679 3 1 0.000925994 -0.000214579 -0.000070198 4 6 -0.002244602 -0.002464553 -0.000627573 5 1 0.000531212 -0.000098450 -0.000441793 6 6 0.001505083 -0.000057618 0.000952086 7 1 -0.000163958 -0.000382170 0.000307954 8 1 0.000649026 0.000313541 -0.000533234 9 6 -0.000415988 -0.001325972 0.000539395 10 1 0.000018000 0.000222461 0.000397808 11 1 -0.000600646 0.000317913 -0.000157185 12 6 -0.002296538 0.000982461 -0.003459851 13 1 0.000221548 0.000413501 0.000026010 14 6 0.002795636 -0.001045073 0.002209456 15 1 -0.000022447 0.000042600 0.000250159 16 1 -0.000215164 0.000163996 0.000270436 ------------------------------------------------------------------- Cartesian Forces: Max 0.003459851 RMS 0.001143838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003824606 RMS 0.000693580 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -3.18D-04 DEPred=-5.03D-04 R= 6.32D-01 TightC=F SS= 1.41D+00 RLast= 4.63D-01 DXNew= 2.4000D+00 1.3892D+00 Trust test= 6.32D-01 RLast= 4.63D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00216 0.00255 0.00333 0.01277 0.01670 Eigenvalues --- 0.02680 0.02682 0.02786 0.03893 0.04091 Eigenvalues --- 0.04411 0.05350 0.05487 0.09050 0.09407 Eigenvalues --- 0.12291 0.12832 0.14688 0.15992 0.16000 Eigenvalues --- 0.16001 0.16033 0.16070 0.20193 0.21578 Eigenvalues --- 0.22095 0.23508 0.27979 0.28661 0.30913 Eigenvalues --- 0.37040 0.37215 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37518 0.37781 Eigenvalues --- 0.53971 0.64294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.76909721D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77046 0.22954 Iteration 1 RMS(Cart)= 0.00928833 RMS(Int)= 0.00007965 Iteration 2 RMS(Cart)= 0.00010794 RMS(Int)= 0.00001239 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03022 0.00018 0.00011 0.00017 0.00028 2.03050 R2 2.02884 -0.00015 -0.00014 -0.00021 -0.00035 2.02849 R3 2.48382 0.00293 0.00245 0.00174 0.00419 2.48801 R4 2.03498 0.00033 -0.00022 0.00093 0.00071 2.03569 R5 2.84966 0.00096 0.00091 0.00233 0.00325 2.85290 R6 2.04797 0.00003 -0.00044 0.00057 0.00013 2.04810 R7 2.05501 -0.00076 -0.00126 -0.00012 -0.00138 2.05363 R8 2.93631 -0.00027 -0.00126 0.00020 -0.00106 2.93525 R9 2.05575 -0.00046 -0.00083 -0.00004 -0.00087 2.05488 R10 2.05020 -0.00031 -0.00058 -0.00003 -0.00060 2.04959 R11 2.84880 0.00066 0.00148 0.00058 0.00206 2.85086 R12 2.03113 0.00030 0.00009 0.00049 0.00058 2.03172 R13 2.48207 0.00382 0.00274 0.00262 0.00536 2.48744 R14 2.03087 0.00015 -0.00006 0.00036 0.00029 2.03116 R15 2.02887 -0.00010 -0.00013 -0.00011 -0.00024 2.02863 A1 2.03119 -0.00013 0.00065 -0.00094 -0.00034 2.03085 A2 2.12306 0.00042 0.00009 0.00207 0.00212 2.12518 A3 2.12867 -0.00027 -0.00071 -0.00077 -0.00152 2.12715 A4 2.08967 -0.00015 0.00009 -0.00104 -0.00093 2.08874 A5 2.18185 0.00005 -0.00297 0.00403 0.00109 2.18293 A6 2.01162 0.00010 0.00276 -0.00292 -0.00014 2.01148 A7 1.92037 0.00013 0.00177 0.00263 0.00438 1.92475 A8 1.90871 -0.00058 -0.00099 -0.00372 -0.00471 1.90400 A9 1.94842 0.00095 0.00029 0.00356 0.00385 1.95226 A10 1.88311 0.00015 -0.00069 0.00054 -0.00015 1.88296 A11 1.90411 -0.00027 0.00110 0.00105 0.00213 1.90625 A12 1.89783 -0.00041 -0.00156 -0.00422 -0.00579 1.89205 A13 1.89595 0.00011 0.00090 -0.00127 -0.00037 1.89558 A14 1.91310 -0.00050 -0.00253 -0.00127 -0.00379 1.90930 A15 1.95099 -0.00008 0.00182 -0.00231 -0.00048 1.95051 A16 1.87577 0.00004 -0.00058 0.00156 0.00098 1.87675 A17 1.91406 -0.00007 -0.00022 0.00023 0.00002 1.91407 A18 1.91239 0.00050 0.00050 0.00316 0.00365 1.91604 A19 2.01258 0.00061 0.00187 0.00134 0.00320 2.01578 A20 2.17697 -0.00062 -0.00217 -0.00051 -0.00269 2.17428 A21 2.09360 0.00001 0.00031 -0.00089 -0.00058 2.09301 A22 2.12882 0.00007 0.00001 0.00006 0.00007 2.12889 A23 2.12537 0.00003 -0.00050 0.00052 0.00002 2.12539 A24 2.02895 -0.00010 0.00049 -0.00054 -0.00005 2.02891 D1 3.12500 0.00075 0.00741 0.01207 0.01949 -3.13870 D2 -0.00561 0.00021 -0.00358 0.00346 -0.00014 -0.00575 D3 0.00892 -0.00054 -0.00205 -0.00559 -0.00762 0.00130 D4 -3.12169 -0.00108 -0.01304 -0.01420 -0.02725 3.13425 D5 0.07587 0.00037 0.02245 -0.01997 0.00248 0.07835 D6 2.14133 0.00029 0.02206 -0.01999 0.00205 2.14338 D7 -2.04089 -0.00001 0.01963 -0.02548 -0.00586 -2.04675 D8 -3.05518 -0.00014 0.01185 -0.02824 -0.01637 -3.07155 D9 -0.98971 -0.00022 0.01146 -0.02827 -0.01680 -1.00651 D10 1.11126 -0.00052 0.00903 -0.03375 -0.02472 1.08654 D11 -0.92758 0.00027 -0.00758 0.00181 -0.00576 -0.93334 D12 -2.97244 0.00044 -0.00599 0.00137 -0.00461 -2.97705 D13 1.18680 0.00021 -0.00607 -0.00022 -0.00630 1.18050 D14 -3.05374 -0.00033 -0.01077 -0.00454 -0.01531 -3.06904 D15 1.18459 -0.00016 -0.00917 -0.00498 -0.01415 1.17044 D16 -0.93936 -0.00039 -0.00926 -0.00657 -0.01584 -0.95520 D17 1.17975 -0.00013 -0.00967 -0.00338 -0.01305 1.16671 D18 -0.86511 0.00004 -0.00807 -0.00382 -0.01189 -0.87700 D19 -2.98905 -0.00019 -0.00816 -0.00541 -0.01358 -3.00263 D20 -1.01846 -0.00002 0.03628 -0.03738 -0.00109 -1.01955 D21 2.11397 -0.00022 0.03677 -0.04444 -0.00768 2.10629 D22 1.08539 0.00002 0.03846 -0.04032 -0.00186 1.08353 D23 -2.06537 -0.00018 0.03895 -0.04739 -0.00844 -2.07381 D24 3.14037 0.00032 0.03793 -0.03642 0.00151 -3.14130 D25 -0.01038 0.00013 0.03841 -0.04348 -0.00507 -0.01545 D26 0.00971 -0.00006 -0.00480 0.00552 0.00072 0.01042 D27 3.14139 0.00041 -0.00052 0.01141 0.01088 -3.13091 D28 -3.14144 -0.00026 -0.00429 -0.00184 -0.00613 3.13561 D29 -0.00976 0.00022 -0.00001 0.00405 0.00404 -0.00572 Item Value Threshold Converged? Maximum Force 0.003825 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.033142 0.001800 NO RMS Displacement 0.009314 0.001200 NO Predicted change in Energy=-7.412021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525145 2.740512 -0.383216 2 1 0 -0.352559 3.274270 0.533217 3 1 0 -0.609674 3.335512 -1.272643 4 6 0 -0.625511 1.428072 -0.412534 5 1 0 -0.796132 0.927050 -1.350785 6 6 0 -0.509534 0.522108 0.789526 7 1 0 -0.410072 1.109842 1.694688 8 1 0 -1.415263 -0.072262 0.875357 9 6 0 0.701367 -0.443482 0.671197 10 1 0 0.630440 -0.974654 -0.274982 11 1 0 0.652473 -1.181406 1.464564 12 6 0 2.014740 0.295452 0.741458 13 1 0 2.160159 1.053029 -0.007444 14 6 0 2.945526 0.080102 1.646937 15 1 0 2.832373 -0.664728 2.413563 16 1 0 3.861300 0.640089 1.660530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074492 0.000000 3 H 1.073429 1.825100 0.000000 4 C 1.316598 2.092223 2.092455 0.000000 5 H 2.073226 3.042312 2.416932 1.077242 0.000000 6 C 2.509359 2.768526 3.489672 1.509692 2.197055 7 H 2.643863 2.457046 3.714633 2.141977 3.075282 8 H 3.207493 3.527843 4.108016 2.129172 2.517470 9 C 3.571265 3.866714 4.447261 2.537280 2.865182 10 H 3.892242 4.435406 4.594642 2.714668 2.609394 11 H 4.492495 4.661603 5.430273 3.459207 3.803976 12 C 3.700571 3.810620 4.492896 3.096038 3.560533 13 H 3.193691 3.397054 3.805579 2.839844 3.249629 14 C 4.821292 4.724452 5.635697 4.337136 4.868641 15 H 5.539906 5.403258 6.437214 4.931896 5.465357 16 H 5.275374 5.095719 5.988189 5.004996 5.553561 6 7 8 9 10 6 C 0.000000 7 H 1.083809 0.000000 8 H 1.086733 1.754731 0.000000 9 C 1.553269 2.166943 2.158613 0.000000 10 H 2.161715 3.050801 2.514457 1.087396 0.000000 11 H 2.169768 2.536094 2.419276 1.084599 1.751928 12 C 2.534885 2.729760 3.452255 1.508612 2.136026 13 H 2.836247 3.083272 3.850878 2.197310 2.554038 14 C 3.587194 3.510368 4.431144 2.502491 3.188402 15 H 3.900567 3.765546 4.556261 2.761518 3.488960 16 H 4.458335 4.297261 5.382013 3.483975 4.097811 11 12 13 14 15 11 H 0.000000 12 C 2.135360 0.000000 13 H 3.071257 1.075138 0.000000 14 C 2.623500 1.316294 2.073732 0.000000 15 H 2.433007 2.094375 3.043655 1.074845 0.000000 16 H 3.694972 2.091232 2.417961 1.073504 1.824362 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 2.276242 -0.969714 0.133182 2 1 0 2.044420 -1.401937 1.089203 3 1 0 3.004575 -1.488682 -0.460496 4 6 0 1.696554 0.135286 -0.286781 5 1 0 1.952407 0.537892 -1.252647 6 6 0 0.659087 0.917000 0.482476 7 1 0 0.514805 0.483755 1.465391 8 1 0 1.009177 1.937160 0.615513 9 6 0 -0.703111 0.959189 -0.262696 10 1 0 -0.535037 1.326031 -1.272453 11 1 0 -1.363869 1.661237 0.234175 12 6 0 -1.352452 -0.401390 -0.318274 13 1 0 -0.773020 -1.171607 -0.794664 14 6 0 -2.536392 -0.685087 0.182158 15 1 0 -3.141029 0.057708 0.669971 16 1 0 -2.952002 -1.673258 0.125618 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9973978 1.9310184 1.6600094 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 217.6503320455 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000161 -0.000313 -0.000622 Ang= 0.08 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) = -231.692658896 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 0.000358212 -0.000212687 0.000147192 2 1 -0.000106220 0.000006809 0.000008898 3 1 -0.000210693 -0.000045753 -0.000012751 4 6 0.000162263 -0.000085973 0.000023272 5 1 -0.000083902 0.000036211 -0.000036063 6 6 -0.000150826 0.000135296 0.000081993 7 1 0.000005536 -0.000096489 -0.000100380 8 1 -0.000053766 0.000104383 -0.000015281 9 6 0.000235443 -0.000026655 -0.000191825 10 1 -0.000021444 0.000001731 0.000159879 11 1 -0.000054108 0.000213097 -0.000073999 12 6 -0.000046708 -0.000056265 -0.000096879 13 1 0.000032998 0.000015566 0.000083324 14 6 -0.000064133 0.000070333 0.000129236 15 1 -0.000011120 -0.000021014 -0.000059265 16 1 0.000008468 -0.000038592 -0.000047350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358212 RMS 0.000112530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294003 RMS 0.000089679 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -6.62D-05 DEPred=-7.41D-05 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 2.4000D+00 1.9475D-01 Trust test= 8.93D-01 RLast= 6.49D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00225 0.00255 0.00334 0.01274 0.01666 Eigenvalues --- 0.02677 0.02681 0.02804 0.03948 0.04286 Eigenvalues --- 0.04659 0.05359 0.05481 0.09019 0.09381 Eigenvalues --- 0.12330 0.12742 0.14601 0.15904 0.16000 Eigenvalues --- 0.16002 0.16006 0.16082 0.20023 0.21835 Eigenvalues --- 0.22075 0.23557 0.28141 0.28839 0.30949 Eigenvalues --- 0.37080 0.37185 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37257 0.37448 0.37802 Eigenvalues --- 0.53870 0.64185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.46283898D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85131 0.11564 0.03305 Iteration 1 RMS(Cart)= 0.00346743 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03050 -0.00001 -0.00003 0.00002 -0.00001 2.03049 R2 2.02849 0.00000 0.00003 -0.00005 -0.00002 2.02847 R3 2.48801 -0.00024 -0.00027 0.00003 -0.00024 2.48777 R4 2.03569 0.00003 -0.00014 0.00020 0.00006 2.03575 R5 2.85290 -0.00029 -0.00035 -0.00040 -0.00076 2.85215 R6 2.04810 -0.00014 -0.00008 -0.00026 -0.00034 2.04776 R7 2.05363 -0.00001 0.00002 -0.00014 -0.00011 2.05351 R8 2.93525 -0.00003 -0.00002 -0.00014 -0.00016 2.93509 R9 2.05488 -0.00014 0.00001 -0.00041 -0.00040 2.05448 R10 2.04959 -0.00020 0.00001 -0.00049 -0.00049 2.04911 R11 2.85086 -0.00008 -0.00009 0.00005 -0.00005 2.85082 R12 2.03172 -0.00004 -0.00007 -0.00002 -0.00009 2.03163 R13 2.48744 -0.00003 -0.00040 0.00056 0.00016 2.48759 R14 2.03116 -0.00003 -0.00005 -0.00001 -0.00006 2.03110 R15 2.02863 -0.00001 0.00002 -0.00007 -0.00005 2.02858 A1 2.03085 0.00005 0.00014 0.00021 0.00036 2.03121 A2 2.12518 0.00005 -0.00030 0.00060 0.00031 2.12549 A3 2.12715 -0.00010 0.00012 -0.00081 -0.00067 2.12648 A4 2.08874 0.00004 0.00015 -0.00006 0.00010 2.08884 A5 2.18293 -0.00019 -0.00059 -0.00033 -0.00091 2.18202 A6 2.01148 0.00014 0.00042 0.00040 0.00083 2.01231 A7 1.92475 0.00005 -0.00040 0.00054 0.00015 1.92490 A8 1.90400 -0.00006 0.00056 -0.00117 -0.00062 1.90338 A9 1.95226 -0.00006 -0.00053 0.00054 0.00001 1.95227 A10 1.88296 -0.00002 -0.00008 0.00000 -0.00007 1.88288 A11 1.90625 -0.00004 -0.00016 -0.00017 -0.00032 1.90592 A12 1.89205 0.00014 0.00064 0.00023 0.00087 1.89292 A13 1.89558 0.00000 0.00018 0.00038 0.00056 1.89614 A14 1.90930 -0.00012 0.00020 -0.00189 -0.00169 1.90762 A15 1.95051 0.00009 0.00033 0.00029 0.00063 1.95113 A16 1.87675 0.00002 -0.00023 0.00032 0.00009 1.87684 A17 1.91407 0.00003 -0.00003 0.00095 0.00092 1.91499 A18 1.91604 -0.00002 -0.00047 -0.00006 -0.00053 1.91551 A19 2.01578 0.00014 -0.00021 0.00113 0.00092 2.01670 A20 2.17428 -0.00014 0.00009 -0.00092 -0.00083 2.17345 A21 2.09301 0.00000 0.00013 -0.00025 -0.00011 2.09290 A22 2.12889 -0.00004 -0.00001 -0.00024 -0.00025 2.12864 A23 2.12539 0.00000 -0.00007 0.00002 -0.00005 2.12534 A24 2.02891 0.00004 0.00008 0.00022 0.00030 2.02920 D1 -3.13870 -0.00013 -0.00183 -0.00107 -0.00290 3.14159 D2 -0.00575 -0.00005 -0.00050 0.00017 -0.00033 -0.00608 D3 0.00130 0.00013 0.00084 0.00196 0.00280 0.00409 D4 3.13425 0.00022 0.00218 0.00320 0.00537 3.13961 D5 0.07835 -0.00004 0.00286 -0.00252 0.00034 0.07869 D6 2.14338 -0.00007 0.00287 -0.00290 -0.00003 2.14335 D7 -2.04675 0.00002 0.00370 -0.00305 0.00065 -2.04610 D8 -3.07155 0.00004 0.00414 -0.00133 0.00281 -3.06874 D9 -1.00651 0.00001 0.00415 -0.00171 0.00244 -1.00408 D10 1.08654 0.00010 0.00498 -0.00186 0.00312 1.08966 D11 -0.93334 -0.00003 -0.00023 0.00019 -0.00004 -0.93338 D12 -2.97705 0.00001 -0.00018 0.00064 0.00047 -2.97658 D13 1.18050 0.00006 0.00006 0.00182 0.00188 1.18239 D14 -3.06904 -0.00003 0.00073 -0.00074 -0.00001 -3.06905 D15 1.17044 0.00001 0.00078 -0.00028 0.00050 1.17094 D16 -0.95520 0.00006 0.00102 0.00089 0.00192 -0.95328 D17 1.16671 -0.00006 0.00055 -0.00078 -0.00023 1.16647 D18 -0.87700 -0.00002 0.00061 -0.00033 0.00028 -0.87672 D19 -3.00263 0.00003 0.00084 0.00085 0.00169 -3.00094 D20 -1.01955 -0.00005 0.00539 -0.00003 0.00535 -1.01420 D21 2.10629 -0.00006 0.00643 -0.00292 0.00351 2.10981 D22 1.08353 0.00004 0.00581 0.00128 0.00709 1.09062 D23 -2.07381 0.00002 0.00686 -0.00161 0.00525 -2.06856 D24 -3.14130 0.00007 0.00524 0.00220 0.00744 -3.13386 D25 -0.01545 0.00005 0.00628 -0.00069 0.00560 -0.00986 D26 0.01042 0.00005 -0.00080 0.00248 0.00169 0.01211 D27 -3.13091 -0.00004 -0.00169 0.00134 -0.00035 -3.13126 D28 3.13561 0.00003 0.00029 -0.00052 -0.00022 3.13539 D29 -0.00572 -0.00006 -0.00060 -0.00166 -0.00226 -0.00798 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.012364 0.001800 NO RMS Displacement 0.003466 0.001200 NO Predicted change in Energy=-2.656410D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525368 2.739800 -0.384785 2 1 0 -0.352556 3.274031 0.531324 3 1 0 -0.615276 3.334381 -1.273955 4 6 0 -0.625817 1.427487 -0.413789 5 1 0 -0.799358 0.926361 -1.351484 6 6 0 -0.509068 0.523086 0.788872 7 1 0 -0.409458 1.111589 1.693300 8 1 0 -1.414911 -0.070904 0.875371 9 6 0 0.702310 -0.441860 0.671299 10 1 0 0.632001 -0.974296 -0.273973 11 1 0 0.652236 -1.178325 1.465595 12 6 0 2.015729 0.296801 0.743028 13 1 0 2.160678 1.058348 -0.001857 14 6 0 2.946701 0.077507 1.647490 15 1 0 2.833785 -0.671271 2.410250 16 1 0 3.862859 0.636771 1.662748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074487 0.000000 3 H 1.073421 1.825293 0.000000 4 C 1.316472 2.092280 2.091947 0.000000 5 H 2.073195 3.042393 2.416290 1.077272 0.000000 6 C 2.508297 2.767404 3.488540 1.509292 2.197276 7 H 2.642526 2.455521 3.713188 2.141595 3.075231 8 H 3.206140 3.526409 4.105482 2.128327 2.516412 9 C 3.570080 3.865254 4.447476 2.536887 2.866825 10 H 3.891824 4.434652 4.595689 2.714814 2.611956 11 H 4.490252 4.658964 5.429202 3.457710 3.804309 12 C 3.700998 3.810183 4.496366 3.097490 3.564834 13 H 3.191984 3.392622 3.808475 2.840864 3.255876 14 C 4.824232 4.727441 5.641786 4.339839 4.873126 15 H 5.543603 5.408192 6.443185 4.934453 5.468345 16 H 5.279362 5.099509 5.996251 5.008538 5.559292 6 7 8 9 10 6 C 0.000000 7 H 1.083628 0.000000 8 H 1.086673 1.754489 0.000000 9 C 1.553185 2.166500 2.159139 0.000000 10 H 2.161904 3.050528 2.515345 1.087185 0.000000 11 H 2.168267 2.534315 2.418231 1.084340 1.751609 12 C 2.535332 2.729182 3.452827 1.508587 2.136512 13 H 2.835366 3.079285 3.850919 2.197863 2.557839 14 C 3.588608 3.512155 4.431913 2.501995 3.186871 15 H 3.902566 3.769779 4.557161 2.760392 3.484929 16 H 4.459858 4.298731 5.382901 3.483602 4.096934 11 12 13 14 15 11 H 0.000000 12 C 2.134763 0.000000 13 H 3.071078 1.075090 0.000000 14 C 2.621978 1.316377 2.073699 0.000000 15 H 2.430768 2.094279 3.043504 1.074812 0.000000 16 H 3.693446 2.091256 2.417862 1.073478 1.824480 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 2.276630 -0.969419 0.132762 2 1 0 2.044622 -1.401880 1.088624 3 1 0 3.008798 -1.485158 -0.458995 4 6 0 1.697309 0.135573 -0.287329 5 1 0 1.955482 0.539734 -1.251962 6 6 0 0.659740 0.916076 0.482235 7 1 0 0.515640 0.482348 1.464765 8 1 0 1.010017 1.936031 0.615865 9 6 0 -0.702563 0.957642 -0.262602 10 1 0 -0.535581 1.324914 -1.272156 11 1 0 -1.362062 1.659598 0.235508 12 6 0 -1.352952 -0.402466 -0.316780 13 1 0 -0.772798 -1.175408 -0.787738 14 6 0 -2.538840 -0.682838 0.181127 15 1 0 -3.144080 0.062825 0.663714 16 1 0 -2.955983 -1.670409 0.125900 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0122854 1.9291348 1.6589943 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 217.6529840861 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000107 0.000046 0.000122 Ang= 0.02 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) = -231.692661028 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 -0.000070620 -0.000002410 -0.000001752 2 1 0.000009923 -0.000008399 -0.000018488 3 1 0.000037594 0.000024101 -0.000016930 4 6 0.000029151 0.000011652 0.000059916 5 1 -0.000009781 0.000016230 0.000013119 6 6 0.000022398 0.000045354 -0.000099863 7 1 0.000003381 -0.000005131 -0.000003497 8 1 -0.000014781 -0.000017444 0.000020291 9 6 0.000063984 -0.000039275 0.000000000 10 1 -0.000010986 -0.000001722 0.000013414 11 1 0.000053199 -0.000029588 -0.000000069 12 6 -0.000083206 0.000054721 0.000156980 13 1 0.000015148 -0.000041852 -0.000028652 14 6 -0.000048608 -0.000014578 -0.000096081 15 1 -0.000001522 0.000008955 -0.000002795 16 1 0.000004726 -0.000000612 0.000004405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156980 RMS 0.000042170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095982 RMS 0.000027947 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.13D-06 DEPred=-2.66D-06 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 2.4000D+00 5.2366D-02 Trust test= 8.03D-01 RLast= 1.75D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00227 0.00256 0.00331 0.01365 0.01681 Eigenvalues --- 0.02678 0.02683 0.02850 0.03940 0.04395 Eigenvalues --- 0.04693 0.05391 0.05473 0.09120 0.09406 Eigenvalues --- 0.12265 0.12985 0.14703 0.15856 0.16001 Eigenvalues --- 0.16003 0.16023 0.16064 0.20286 0.21913 Eigenvalues --- 0.22686 0.23514 0.27658 0.29119 0.30981 Eigenvalues --- 0.36845 0.37164 0.37215 0.37229 0.37230 Eigenvalues --- 0.37230 0.37236 0.37312 0.37583 0.37758 Eigenvalues --- 0.54383 0.64274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.28560624D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76342 0.20304 0.02911 0.00443 Iteration 1 RMS(Cart)= 0.00103501 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03049 -0.00002 0.00000 -0.00003 -0.00004 2.03045 R2 2.02847 0.00002 0.00001 0.00004 0.00005 2.02852 R3 2.48777 0.00001 -0.00004 0.00002 -0.00002 2.48775 R4 2.03575 -0.00002 -0.00004 0.00001 -0.00003 2.03572 R5 2.85215 0.00000 0.00009 -0.00016 -0.00007 2.85208 R6 2.04776 -0.00001 0.00007 -0.00009 -0.00003 2.04773 R7 2.05351 0.00002 0.00005 0.00000 0.00005 2.05356 R8 2.93509 0.00003 0.00005 0.00009 0.00014 2.93523 R9 2.05448 -0.00001 0.00011 -0.00014 -0.00003 2.05445 R10 2.04911 0.00002 0.00012 -0.00011 0.00001 2.04912 R11 2.85082 -0.00009 -0.00003 -0.00026 -0.00029 2.85053 R12 2.03163 -0.00001 0.00000 -0.00004 -0.00003 2.03159 R13 2.48759 -0.00010 -0.00016 0.00001 -0.00015 2.48744 R14 2.03110 -0.00001 0.00000 -0.00002 -0.00002 2.03108 R15 2.02858 0.00000 0.00002 -0.00001 0.00001 2.02859 A1 2.03121 -0.00001 -0.00006 0.00000 -0.00006 2.03115 A2 2.12549 -0.00001 -0.00014 0.00012 -0.00002 2.12547 A3 2.12648 0.00002 0.00020 -0.00012 0.00008 2.12656 A4 2.08884 -0.00003 0.00001 -0.00013 -0.00012 2.08872 A5 2.18202 0.00004 0.00012 0.00000 0.00013 2.18215 A6 2.01231 -0.00001 -0.00014 0.00013 0.00000 2.01231 A7 1.92490 -0.00002 -0.00015 0.00002 -0.00013 1.92477 A8 1.90338 0.00001 0.00028 -0.00018 0.00011 1.90349 A9 1.95227 0.00004 -0.00013 0.00034 0.00021 1.95249 A10 1.88288 0.00000 0.00001 -0.00011 -0.00010 1.88278 A11 1.90592 -0.00002 0.00003 -0.00022 -0.00020 1.90573 A12 1.89292 -0.00001 -0.00004 0.00014 0.00010 1.89301 A13 1.89614 0.00001 -0.00010 0.00014 0.00003 1.89618 A14 1.90762 0.00008 0.00048 -0.00010 0.00037 1.90799 A15 1.95113 -0.00009 -0.00010 -0.00015 -0.00025 1.95089 A16 1.87684 -0.00002 -0.00007 0.00000 -0.00007 1.87677 A17 1.91499 0.00004 -0.00022 0.00034 0.00012 1.91511 A18 1.91551 -0.00001 0.00001 -0.00021 -0.00020 1.91531 A19 2.01670 -0.00001 -0.00029 0.00025 -0.00004 2.01667 A20 2.17345 0.00001 0.00025 -0.00019 0.00005 2.17350 A21 2.09290 0.00000 0.00005 -0.00004 0.00001 2.09291 A22 2.12864 0.00000 0.00006 -0.00008 -0.00002 2.12862 A23 2.12534 0.00001 0.00000 0.00005 0.00005 2.12539 A24 2.02920 0.00000 -0.00006 0.00003 -0.00003 2.02918 D1 3.14159 0.00001 0.00018 -0.00005 0.00013 -3.14147 D2 -0.00608 0.00001 0.00001 0.00021 0.00022 -0.00586 D3 0.00409 -0.00003 -0.00045 -0.00036 -0.00081 0.00328 D4 3.13961 -0.00003 -0.00061 -0.00011 -0.00072 3.13890 D5 0.07869 0.00000 0.00027 -0.00010 0.00016 0.07885 D6 2.14335 0.00000 0.00036 -0.00034 0.00003 2.14338 D7 -2.04610 0.00001 0.00042 -0.00007 0.00036 -2.04575 D8 -3.06874 0.00000 0.00011 0.00014 0.00026 -3.06848 D9 -1.00408 0.00000 0.00021 -0.00009 0.00012 -1.00396 D10 1.08966 0.00001 0.00027 0.00018 0.00045 1.09010 D11 -0.93338 -0.00001 0.00006 -0.00118 -0.00112 -0.93451 D12 -2.97658 -0.00003 -0.00007 -0.00120 -0.00127 -2.97785 D13 1.18239 -0.00001 -0.00035 -0.00076 -0.00111 1.18128 D14 -3.06905 0.00000 0.00031 -0.00128 -0.00097 -3.07002 D15 1.17094 -0.00002 0.00018 -0.00130 -0.00112 1.16982 D16 -0.95328 0.00000 -0.00010 -0.00086 -0.00096 -0.95424 D17 1.16647 0.00002 0.00031 -0.00110 -0.00079 1.16568 D18 -0.87672 0.00000 0.00018 -0.00111 -0.00094 -0.87766 D19 -3.00094 0.00001 -0.00010 -0.00068 -0.00078 -3.00172 D20 -1.01420 0.00000 -0.00053 -0.00131 -0.00184 -1.01603 D21 2.10981 0.00003 0.00014 -0.00009 0.00005 2.10986 D22 1.09062 -0.00003 -0.00087 -0.00100 -0.00188 1.08875 D23 -2.06856 0.00001 -0.00021 0.00022 0.00001 -2.06855 D24 -3.13386 -0.00003 -0.00108 -0.00093 -0.00201 -3.13587 D25 -0.00986 0.00000 -0.00041 0.00029 -0.00012 -0.00998 D26 0.01211 -0.00002 -0.00052 -0.00054 -0.00105 0.01105 D27 -3.13126 -0.00002 -0.00029 -0.00070 -0.00099 -3.13225 D28 3.13539 0.00001 0.00018 0.00074 0.00091 3.13630 D29 -0.00798 0.00002 0.00040 0.00058 0.00098 -0.00701 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003444 0.001800 NO RMS Displacement 0.001035 0.001200 YES Predicted change in Energy=-2.338687D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524975 2.739908 -0.384135 2 1 0 -0.352159 3.273757 0.532173 3 1 0 -0.613892 3.334851 -1.273196 4 6 0 -0.625591 1.427629 -0.413625 5 1 0 -0.799013 0.926984 -1.351581 6 6 0 -0.509343 0.522663 0.788612 7 1 0 -0.410087 1.110832 1.693281 8 1 0 -1.415268 -0.071315 0.874642 9 6 0 0.702201 -0.442243 0.671467 10 1 0 0.631948 -0.975168 -0.273513 11 1 0 0.652669 -1.178401 1.466090 12 6 0 2.015220 0.296858 0.742821 13 1 0 2.160587 1.056868 -0.003527 14 6 0 2.946281 0.078367 1.647269 15 1 0 2.833286 -0.669448 2.410947 16 1 0 3.862622 0.637364 1.661707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074467 0.000000 3 H 1.073449 1.825265 0.000000 4 C 1.316461 2.092245 2.092007 0.000000 5 H 2.073100 3.042294 2.416245 1.077257 0.000000 6 C 2.508337 2.767487 3.488607 1.509255 2.197227 7 H 2.642488 2.455560 3.713190 2.141461 3.075101 8 H 3.206261 3.526612 4.105773 2.128392 2.516433 9 C 3.570202 3.865196 4.447500 2.537100 2.867254 10 H 3.892621 4.435196 4.596493 2.715598 2.613056 11 H 4.490359 4.658712 5.429301 3.458131 3.805166 12 C 3.700150 3.809303 4.495104 3.096755 3.564194 13 H 3.192135 3.393444 3.807755 2.840498 3.254743 14 C 4.822864 4.725851 5.639915 4.338901 4.872420 15 H 5.542031 5.406082 6.441301 4.933535 5.467980 16 H 5.277989 5.098117 5.994103 5.007552 5.558293 6 7 8 9 10 6 C 0.000000 7 H 1.083614 0.000000 8 H 1.086698 1.754432 0.000000 9 C 1.553256 2.166410 2.159292 0.000000 10 H 2.161979 3.050494 2.515214 1.087167 0.000000 11 H 2.168610 2.534099 2.419053 1.084347 1.751556 12 C 2.535054 2.729110 3.452705 1.508436 2.136452 13 H 2.835733 3.080654 3.851066 2.197689 2.557109 14 C 3.588318 3.511881 4.431982 2.501823 3.186767 15 H 3.902085 3.768808 4.557215 2.760242 3.485065 16 H 4.459767 4.298977 5.383105 3.483444 4.096656 11 12 13 14 15 11 H 0.000000 12 C 2.134491 0.000000 13 H 3.070833 1.075073 0.000000 14 C 2.621631 1.316298 2.073622 0.000000 15 H 2.430407 2.094188 3.043415 1.074802 0.000000 16 H 3.693110 2.091217 2.417832 1.073483 1.824459 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 2.276085 -0.969652 0.132990 2 1 0 2.043858 -1.401904 1.088871 3 1 0 3.007622 -1.486172 -0.458918 4 6 0 1.697061 0.135396 -0.287330 5 1 0 1.955436 0.539191 -1.252044 6 6 0 0.659780 0.916492 0.481948 7 1 0 0.515741 0.483149 1.464641 8 1 0 1.010301 1.936428 0.615276 9 6 0 -0.702842 0.958028 -0.262460 10 1 0 -0.536330 1.325810 -1.271886 11 1 0 -1.362718 1.659381 0.236014 12 6 0 -1.352524 -0.402241 -0.316850 13 1 0 -0.772882 -1.174290 -0.789860 14 6 0 -2.538034 -0.683393 0.181306 15 1 0 -3.143090 0.061577 0.665173 16 1 0 -2.955099 -1.670947 0.125109 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086490 1.9299747 1.6594346 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 217.6622611317 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000015 -0.000015 Ang= 0.00 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) = -231.692661204 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006613 0.000013248 -0.000007589 2 1 -0.000000588 0.000000642 -0.000001570 3 1 -0.000004264 0.000004544 0.000001573 4 6 0.000009459 -0.000019655 0.000006227 5 1 0.000000443 0.000003027 -0.000001476 6 6 -0.000007194 0.000004906 -0.000014294 7 1 0.000003816 0.000002907 0.000010299 8 1 -0.000000221 -0.000012595 0.000006712 9 6 -0.000014332 0.000010503 0.000018460 10 1 0.000003130 0.000005841 -0.000004449 11 1 -0.000010104 -0.000010638 0.000006359 12 6 0.000010296 -0.000031344 -0.000048388 13 1 -0.000004026 0.000017599 0.000012117 14 6 0.000011364 0.000002563 0.000000907 15 1 -0.000001046 0.000003319 0.000006584 16 1 -0.000003344 0.000005133 0.000008528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048388 RMS 0.000011763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018339 RMS 0.000006657 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.76D-07 DEPred=-2.34D-07 R= 7.53D-01 Trust test= 7.53D-01 RLast= 5.14D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00225 0.00256 0.00334 0.01537 0.01958 Eigenvalues --- 0.02676 0.02777 0.02931 0.03987 0.04328 Eigenvalues --- 0.04714 0.05361 0.05476 0.09055 0.09467 Eigenvalues --- 0.12292 0.13151 0.14604 0.15748 0.15977 Eigenvalues --- 0.16003 0.16011 0.16044 0.20073 0.21990 Eigenvalues --- 0.22282 0.23323 0.27842 0.29073 0.31083 Eigenvalues --- 0.36853 0.37158 0.37221 0.37230 0.37230 Eigenvalues --- 0.37234 0.37248 0.37289 0.37444 0.37877 Eigenvalues --- 0.54139 0.64571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.01405806D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71911 0.22483 0.05254 0.00412 -0.00060 Iteration 1 RMS(Cart)= 0.00032593 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 0.00000 0.00001 -0.00001 0.00000 2.03045 R2 2.02852 0.00000 -0.00001 0.00002 0.00001 2.02853 R3 2.48775 0.00002 0.00000 0.00002 0.00002 2.48777 R4 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R5 2.85208 0.00000 0.00005 -0.00006 -0.00001 2.85207 R6 2.04773 0.00001 0.00003 0.00000 0.00002 2.04776 R7 2.05356 0.00001 0.00000 0.00002 0.00002 2.05358 R8 2.93523 -0.00001 -0.00002 0.00001 -0.00001 2.93522 R9 2.05445 0.00000 0.00004 -0.00003 0.00000 2.05445 R10 2.04912 0.00001 0.00003 0.00000 0.00003 2.04915 R11 2.85053 0.00001 0.00007 -0.00009 -0.00002 2.85052 R12 2.03159 0.00000 0.00001 0.00000 0.00001 2.03160 R13 2.48744 0.00001 0.00001 -0.00001 0.00000 2.48744 R14 2.03108 0.00000 0.00001 0.00000 0.00000 2.03109 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 2.03115 0.00000 0.00000 -0.00003 -0.00004 2.03111 A2 2.12547 0.00000 -0.00002 0.00002 0.00000 2.12547 A3 2.12656 0.00000 0.00002 0.00001 0.00004 2.12659 A4 2.08872 -0.00001 0.00003 -0.00007 -0.00004 2.08868 A5 2.18215 0.00001 0.00002 0.00003 0.00005 2.18220 A6 2.01231 0.00000 -0.00005 0.00004 -0.00001 2.01229 A7 1.92477 0.00000 0.00001 0.00002 0.00002 1.92479 A8 1.90349 0.00001 0.00002 0.00007 0.00009 1.90359 A9 1.95249 -0.00001 -0.00007 0.00004 -0.00003 1.95245 A10 1.88278 0.00000 0.00004 -0.00004 -0.00001 1.88277 A11 1.90573 0.00000 0.00006 -0.00010 -0.00004 1.90569 A12 1.89301 -0.00001 -0.00005 0.00002 -0.00003 1.89298 A13 1.89618 0.00000 -0.00004 0.00002 -0.00003 1.89615 A14 1.90799 0.00000 0.00001 0.00004 0.00005 1.90804 A15 1.95089 -0.00001 0.00003 -0.00011 -0.00008 1.95081 A16 1.87677 0.00000 0.00001 -0.00001 0.00000 1.87678 A17 1.91511 0.00000 -0.00008 0.00004 -0.00004 1.91507 A18 1.91531 0.00001 0.00007 0.00002 0.00009 1.91541 A19 2.01667 0.00000 -0.00006 0.00004 -0.00001 2.01665 A20 2.17350 0.00000 0.00005 -0.00001 0.00004 2.17353 A21 2.09291 -0.00001 0.00000 -0.00003 -0.00003 2.09288 A22 2.12862 0.00000 0.00002 -0.00001 0.00001 2.12863 A23 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A24 2.02918 0.00000 -0.00001 -0.00002 -0.00003 2.02914 D1 -3.14147 0.00000 0.00004 -0.00010 -0.00007 -3.14154 D2 -0.00586 0.00000 -0.00003 0.00008 0.00004 -0.00581 D3 0.00328 0.00000 0.00010 -0.00010 0.00000 0.00328 D4 3.13890 0.00000 0.00003 0.00008 0.00011 3.13901 D5 0.07885 0.00000 -0.00013 0.00006 -0.00007 0.07879 D6 2.14338 0.00000 -0.00007 0.00006 -0.00001 2.14337 D7 -2.04575 0.00000 -0.00017 0.00016 -0.00001 -2.04576 D8 -3.06848 0.00000 -0.00020 0.00024 0.00003 -3.06845 D9 -1.00396 0.00001 -0.00014 0.00024 0.00009 -1.00386 D10 1.09010 0.00000 -0.00024 0.00033 0.00009 1.09020 D11 -0.93451 0.00000 0.00036 -0.00029 0.00007 -0.93444 D12 -2.97785 0.00000 0.00036 -0.00031 0.00005 -2.97780 D13 1.18128 -0.00001 0.00024 -0.00029 -0.00005 1.18123 D14 -3.07002 0.00000 0.00036 -0.00026 0.00009 -3.06993 D15 1.16982 0.00000 0.00036 -0.00028 0.00008 1.16990 D16 -0.95424 -0.00001 0.00024 -0.00027 -0.00003 -0.95426 D17 1.16568 0.00001 0.00031 -0.00016 0.00015 1.16583 D18 -0.87766 0.00001 0.00031 -0.00018 0.00013 -0.87753 D19 -3.00172 0.00000 0.00019 -0.00017 0.00003 -3.00169 D20 -1.01603 0.00001 0.00012 -0.00002 0.00011 -1.01593 D21 2.10986 -0.00001 -0.00028 -0.00038 -0.00066 2.10920 D22 1.08875 0.00000 0.00004 -0.00004 0.00000 1.08874 D23 -2.06855 -0.00001 -0.00037 -0.00040 -0.00077 -2.06932 D24 -3.13587 0.00001 0.00004 -0.00001 0.00003 -3.13584 D25 -0.00998 -0.00001 -0.00036 -0.00037 -0.00073 -0.01071 D26 0.01105 0.00000 0.00021 0.00004 0.00025 0.01130 D27 -3.13225 0.00002 0.00026 0.00038 0.00064 -3.13161 D28 3.13630 -0.00001 -0.00021 -0.00034 -0.00055 3.13575 D29 -0.00701 0.00000 -0.00016 0.00000 -0.00016 -0.00717 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001054 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-2.568429D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0773 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5093 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0843 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5084 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3763 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7806 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8428 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6746 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0279 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.2967 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.2812 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.0621 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.8692 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8754 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.1902 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.4616 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.6429 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.3199 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7776 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5313 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7278 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7393 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5465 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.5323 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9151 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.961 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7757 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2632 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9931 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3356 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1881 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.8457 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 4.518 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 122.8064 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -117.2126 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -175.8111 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -57.5227 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 62.4583 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -53.5434 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -170.6183 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6822 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -175.8993 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 67.0258 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -54.6738 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 66.7887 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -50.2862 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -171.9858 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -58.2145 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 120.8859 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 62.3806 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -118.5191 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -179.672 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -0.5717 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.6333 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.4649 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.6968 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.4014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524975 2.739908 -0.384135 2 1 0 -0.352159 3.273757 0.532173 3 1 0 -0.613892 3.334851 -1.273196 4 6 0 -0.625591 1.427629 -0.413625 5 1 0 -0.799013 0.926984 -1.351581 6 6 0 -0.509343 0.522663 0.788612 7 1 0 -0.410087 1.110832 1.693281 8 1 0 -1.415268 -0.071315 0.874642 9 6 0 0.702201 -0.442243 0.671467 10 1 0 0.631948 -0.975168 -0.273513 11 1 0 0.652669 -1.178401 1.466090 12 6 0 2.015220 0.296858 0.742821 13 1 0 2.160587 1.056868 -0.003527 14 6 0 2.946281 0.078367 1.647269 15 1 0 2.833286 -0.669448 2.410947 16 1 0 3.862622 0.637364 1.661707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074467 0.000000 3 H 1.073449 1.825265 0.000000 4 C 1.316461 2.092245 2.092007 0.000000 5 H 2.073100 3.042294 2.416245 1.077257 0.000000 6 C 2.508337 2.767487 3.488607 1.509255 2.197227 7 H 2.642488 2.455560 3.713190 2.141461 3.075101 8 H 3.206261 3.526612 4.105773 2.128392 2.516433 9 C 3.570202 3.865196 4.447500 2.537100 2.867254 10 H 3.892621 4.435196 4.596493 2.715598 2.613056 11 H 4.490359 4.658712 5.429301 3.458131 3.805166 12 C 3.700150 3.809303 4.495104 3.096755 3.564194 13 H 3.192135 3.393444 3.807755 2.840498 3.254743 14 C 4.822864 4.725851 5.639915 4.338901 4.872420 15 H 5.542031 5.406082 6.441301 4.933535 5.467980 16 H 5.277989 5.098117 5.994103 5.007552 5.558293 6 7 8 9 10 6 C 0.000000 7 H 1.083614 0.000000 8 H 1.086698 1.754432 0.000000 9 C 1.553256 2.166410 2.159292 0.000000 10 H 2.161979 3.050494 2.515214 1.087167 0.000000 11 H 2.168610 2.534099 2.419053 1.084347 1.751556 12 C 2.535054 2.729110 3.452705 1.508436 2.136452 13 H 2.835733 3.080654 3.851066 2.197689 2.557109 14 C 3.588318 3.511881 4.431982 2.501823 3.186767 15 H 3.902085 3.768808 4.557215 2.760242 3.485065 16 H 4.459767 4.298977 5.383105 3.483444 4.096656 11 12 13 14 15 11 H 0.000000 12 C 2.134491 0.000000 13 H 3.070833 1.075073 0.000000 14 C 2.621631 1.316298 2.073622 0.000000 15 H 2.430407 2.094188 3.043415 1.074802 0.000000 16 H 3.693110 2.091217 2.417832 1.073483 1.824459 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 2.276085 -0.969652 0.132990 2 1 0 2.043858 -1.401904 1.088871 3 1 0 3.007622 -1.486172 -0.458918 4 6 0 1.697061 0.135396 -0.287330 5 1 0 1.955436 0.539191 -1.252044 6 6 0 0.659780 0.916492 0.481948 7 1 0 0.515741 0.483149 1.464641 8 1 0 1.010301 1.936428 0.615276 9 6 0 -0.702842 0.958028 -0.262460 10 1 0 -0.536330 1.325810 -1.271886 11 1 0 -1.362718 1.659381 0.236014 12 6 0 -1.352524 -0.402241 -0.316850 13 1 0 -0.772882 -1.174290 -0.789860 14 6 0 -2.538034 -0.683393 0.181306 15 1 0 -3.143090 0.061577 0.665173 16 1 0 -2.955099 -1.670947 0.125109 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086490 1.9299747 1.6594346 ********************************************************************** 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 -- -11.17352 -11.16857 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35808 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95011 0.96971 1.01303 1.02699 1.04078 Alpha virt. eigenvalues -- 1.08676 1.10367 1.11575 1.11997 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19479 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40006 1.40323 1.43621 Alpha virt. eigenvalues -- 1.44694 1.53728 1.59667 1.63879 1.66023 Alpha virt. eigenvalues -- 1.73926 1.77061 2.01326 2.08155 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195652 0.399411 0.395995 0.541977 -0.041055 -0.078907 2 H 0.399411 0.464950 -0.021368 -0.054379 0.002299 -0.001787 3 H 0.395995 -0.021368 0.466347 -0.051582 -0.002096 0.002579 4 C 0.541977 -0.054379 -0.051582 5.288898 0.397757 0.270163 5 H -0.041055 0.002299 -0.002096 0.397757 0.460404 -0.040631 6 C -0.078907 -0.001787 0.002579 0.270163 -0.040631 5.455926 7 H 0.001850 0.002248 0.000054 -0.048858 0.002209 0.388733 8 H 0.001060 0.000055 -0.000063 -0.048704 -0.000654 0.386852 9 C 0.000615 0.000001 -0.000071 -0.091464 0.000038 0.248865 10 H 0.000180 0.000006 0.000000 -0.001453 0.001978 -0.048713 11 H -0.000048 0.000000 0.000001 0.003525 -0.000037 -0.037509 12 C 0.000110 0.000066 0.000002 -0.000168 0.000154 -0.090448 13 H 0.001673 0.000050 0.000035 0.004259 0.000078 -0.001728 14 C 0.000054 0.000004 0.000000 0.000198 0.000000 0.000544 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000012 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001850 0.001060 0.000615 0.000180 -0.000048 0.000110 2 H 0.002248 0.000055 0.000001 0.000006 0.000000 0.000066 3 H 0.000054 -0.000063 -0.000071 0.000000 0.000001 0.000002 4 C -0.048858 -0.048704 -0.091464 -0.001453 0.003525 -0.000168 5 H 0.002209 -0.000654 0.000038 0.001978 -0.000037 0.000154 6 C 0.388733 0.386852 0.248865 -0.048713 -0.037509 -0.090448 7 H 0.489418 -0.021922 -0.041339 0.003157 -0.000745 -0.000313 8 H -0.021922 0.503833 -0.044831 -0.000458 -0.002192 0.004085 9 C -0.041339 -0.044831 5.462602 0.383749 0.393966 0.265647 10 H 0.003157 -0.000458 0.383749 0.514247 -0.023284 -0.048369 11 H -0.000745 -0.002192 0.393966 -0.023284 0.491681 -0.050626 12 C -0.000313 0.004085 0.265647 -0.048369 -0.050626 5.290708 13 H 0.000339 0.000020 -0.039532 -0.000046 0.002173 0.394986 14 C 0.000861 -0.000026 -0.080362 0.000660 0.001974 0.544575 15 H 0.000046 -0.000001 -0.001840 0.000083 0.002397 -0.054821 16 H -0.000011 0.000001 0.002671 -0.000066 0.000058 -0.051776 13 14 15 16 1 C 0.001673 0.000054 0.000000 0.000000 2 H 0.000050 0.000004 0.000000 0.000000 3 H 0.000035 0.000000 0.000000 0.000000 4 C 0.004259 0.000198 -0.000001 0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001728 0.000544 0.000012 -0.000070 7 H 0.000339 0.000861 0.000046 -0.000011 8 H 0.000020 -0.000026 -0.000001 0.000001 9 C -0.039532 -0.080362 -0.001840 0.002671 10 H -0.000046 0.000660 0.000083 -0.000066 11 H 0.002173 0.001974 0.002397 0.000058 12 C 0.394986 0.544575 -0.054821 -0.051776 13 H 0.441876 -0.038965 0.002189 -0.001941 14 C -0.038965 5.195729 0.399800 0.396779 15 H 0.002189 0.399800 0.472540 -0.021970 16 H -0.001941 0.396779 -0.021970 0.467841 Mulliken charges: 1 1 C -0.418567 2 H 0.208445 3 H 0.210166 4 C -0.210168 5 H 0.219557 6 C -0.453880 7 H 0.224273 8 H 0.222945 9 C -0.458715 10 H 0.218329 11 H 0.218668 12 C -0.203812 13 H 0.234535 14 C -0.421825 15 H 0.201568 16 H 0.208482 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000044 4 C 0.009388 6 C -0.006662 9 C -0.021718 12 C 0.030723 14 C -0.011775 Electronic spatial extent (au): = 772.0836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= 0.2969 Z= -0.0522 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0481 YY= -37.4387 ZZ= -39.2183 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1464 YY= 1.4630 ZZ= -0.3166 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7619 YYY= -0.4723 ZZZ= -0.0868 XYY= -0.1311 XXY= -4.9273 XXZ= 1.0508 XZZ= 4.0094 YZZ= 0.8153 YYZ= 0.1306 XYZ= -1.8108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9149 YYYY= -212.8810 ZZZZ= -89.9879 XXXY= -11.2246 XXXZ= -30.2677 YYYX= 2.8063 YYYZ= 1.4244 ZZZX= -2.5737 ZZZY= -2.9701 XXYY= -148.5413 XXZZ= -145.8889 YYZZ= -50.9554 XXYZ= 1.3043 YYXZ= 0.0240 ZZXY= -3.3567 N-N= 2.176622611317D+02 E-N=-9.735414223992D+02 KE= 2.312811750558D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RHF|3-21G|C6H10|KFL13|09-Dec-2015| 0||# opt freq hf/3-21g geom=connectivity integral=grid=ultrafine||Titl e Card Required||0,1|C,-0.5249749977,2.7399079001,-0.3841348169|H,-0.3 521590688,3.2737574374,0.5321725908|H,-0.6138923097,3.3348511309,-1.27 31956216|C,-0.6255906914,1.4276292037,-0.4136249557|H,-0.7990129393,0. 9269835868,-1.3515805054|C,-0.5093425848,0.5226632929,0.7886119001|H,- 0.4100868267,1.1108321595,1.6932807649|H,-1.4152678777,-0.0713147526,0 .8746417368|C,0.7022013276,-0.4422428942,0.6714665928|H,0.6319475087,- 0.9751684548,-0.2735127441|H,0.6526692968,-1.1784012067,1.4660896495|C ,2.0152198054,0.2968578257,0.74282095|H,2.1605866642,1.0568684523,-0.0 035265022|C,2.9462811737,0.0783672453,1.6472692103|H,2.8332858751,-0.6 694484027,2.4109470173|H,3.8626215345,0.6373638765,1.6617073834||Versi on=EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=4.542e-009|RMSF=1.1 76e-005|Dipole=-0.1108812,-0.0682437,-0.0316552|Quadrupole=-1.403588,0 .5410436,0.8625444,1.2534951,0.5918228,-0.6675976|PG=C01 [X(C6H10)]||@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 13:15:58 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\gauche3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5249749977,2.7399079001,-0.3841348169 H,0,-0.3521590688,3.2737574374,0.5321725908 H,0,-0.6138923097,3.3348511309,-1.2731956216 C,0,-0.6255906914,1.4276292037,-0.4136249557 H,0,-0.7990129393,0.9269835868,-1.3515805054 C,0,-0.5093425848,0.5226632929,0.7886119001 H,0,-0.4100868267,1.1108321595,1.6932807649 H,0,-1.4152678777,-0.0713147526,0.8746417368 C,0,0.7022013276,-0.4422428942,0.6714665928 H,0,0.6319475087,-0.9751684548,-0.2735127441 H,0,0.6526692968,-1.1784012067,1.4660896495 C,0,2.0152198054,0.2968578257,0.74282095 H,0,2.1605866642,1.0568684523,-0.0035265022 C,0,2.9462811737,0.0783672453,1.6472692103 H,0,2.8332858751,-0.6694484027,2.4109470173 H,0,3.8626215345,0.6373638765,1.6617073834 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0734 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3165 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0773 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5093 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0836 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0867 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5533 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0872 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0843 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5084 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0751 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3163 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0748 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0735 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.3763 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7806 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8428 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.6746 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.0279 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.2967 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 110.2812 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 109.0621 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 111.8692 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 107.8754 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 109.1902 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 108.4616 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 108.6429 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 109.3199 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 111.7776 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 107.5313 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.7278 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.7393 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 115.5465 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 124.5323 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.9151 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.961 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 121.7757 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.2632 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9931 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.3356 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.1881 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.8457 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 4.518 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 122.8064 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) -117.2126 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) -175.8111 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) -57.5227 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) 62.4583 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) -53.5434 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) -170.6183 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) 67.6822 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) -175.8993 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) 67.0258 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) -54.6738 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) 66.7887 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) -50.2862 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) -171.9858 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) -58.2145 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) 120.8859 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) 62.3806 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) -118.5191 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) -179.672 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) -0.5717 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) 0.6333 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) -179.4649 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 179.6968 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) -0.4014 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524975 2.739908 -0.384135 2 1 0 -0.352159 3.273757 0.532173 3 1 0 -0.613892 3.334851 -1.273196 4 6 0 -0.625591 1.427629 -0.413625 5 1 0 -0.799013 0.926984 -1.351581 6 6 0 -0.509343 0.522663 0.788612 7 1 0 -0.410087 1.110832 1.693281 8 1 0 -1.415268 -0.071315 0.874642 9 6 0 0.702201 -0.442243 0.671467 10 1 0 0.631948 -0.975168 -0.273513 11 1 0 0.652669 -1.178401 1.466090 12 6 0 2.015220 0.296858 0.742821 13 1 0 2.160587 1.056868 -0.003527 14 6 0 2.946281 0.078367 1.647269 15 1 0 2.833286 -0.669448 2.410947 16 1 0 3.862622 0.637364 1.661707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074467 0.000000 3 H 1.073449 1.825265 0.000000 4 C 1.316461 2.092245 2.092007 0.000000 5 H 2.073100 3.042294 2.416245 1.077257 0.000000 6 C 2.508337 2.767487 3.488607 1.509255 2.197227 7 H 2.642488 2.455560 3.713190 2.141461 3.075101 8 H 3.206261 3.526612 4.105773 2.128392 2.516433 9 C 3.570202 3.865196 4.447500 2.537100 2.867254 10 H 3.892621 4.435196 4.596493 2.715598 2.613056 11 H 4.490359 4.658712 5.429301 3.458131 3.805166 12 C 3.700150 3.809303 4.495104 3.096755 3.564194 13 H 3.192135 3.393444 3.807755 2.840498 3.254743 14 C 4.822864 4.725851 5.639915 4.338901 4.872420 15 H 5.542031 5.406082 6.441301 4.933535 5.467980 16 H 5.277989 5.098117 5.994103 5.007552 5.558293 6 7 8 9 10 6 C 0.000000 7 H 1.083614 0.000000 8 H 1.086698 1.754432 0.000000 9 C 1.553256 2.166410 2.159292 0.000000 10 H 2.161979 3.050494 2.515214 1.087167 0.000000 11 H 2.168610 2.534099 2.419053 1.084347 1.751556 12 C 2.535054 2.729110 3.452705 1.508436 2.136452 13 H 2.835733 3.080654 3.851066 2.197689 2.557109 14 C 3.588318 3.511881 4.431982 2.501823 3.186767 15 H 3.902085 3.768808 4.557215 2.760242 3.485065 16 H 4.459767 4.298977 5.383105 3.483444 4.096656 11 12 13 14 15 11 H 0.000000 12 C 2.134491 0.000000 13 H 3.070833 1.075073 0.000000 14 C 2.621631 1.316298 2.073622 0.000000 15 H 2.430407 2.094188 3.043415 1.074802 0.000000 16 H 3.693110 2.091217 2.417832 1.073483 1.824459 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 2.276085 -0.969652 0.132990 2 1 0 2.043858 -1.401904 1.088871 3 1 0 3.007622 -1.486172 -0.458918 4 6 0 1.697061 0.135396 -0.287330 5 1 0 1.955436 0.539191 -1.252044 6 6 0 0.659780 0.916492 0.481948 7 1 0 0.515741 0.483149 1.464641 8 1 0 1.010301 1.936428 0.615276 9 6 0 -0.702842 0.958028 -0.262460 10 1 0 -0.536330 1.325810 -1.271886 11 1 0 -1.362718 1.659381 0.236014 12 6 0 -1.352524 -0.402241 -0.316850 13 1 0 -0.772882 -1.174290 -0.789860 14 6 0 -2.538034 -0.683393 0.181306 15 1 0 -3.143090 0.061577 0.665173 16 1 0 -2.955099 -1.670947 0.125109 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086490 1.9299747 1.6594346 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 217.6622611317 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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) = -231.692661204 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4698398. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.69D+01 2.05D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 8.38D-01 1.38D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.44D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.28D-03 1.33D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.08D-04 3.62D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 8.56D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.18D-07 1.06D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.45D-09 1.19D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.24D-11 8.52D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.04D-13 1.40D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.73D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698766. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-02 4.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.93D-04 9.01D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-06 5.31D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-08 3.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-10 3.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 1.71D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. Isotropic polarizability for W= 0.000000 56.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -11.17352 -11.16857 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35808 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95011 0.96971 1.01303 1.02699 1.04078 Alpha virt. eigenvalues -- 1.08676 1.10367 1.11575 1.11997 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19479 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40006 1.40323 1.43621 Alpha virt. eigenvalues -- 1.44694 1.53728 1.59667 1.63879 1.66023 Alpha virt. eigenvalues -- 1.73926 1.77061 2.01326 2.08155 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195652 0.399411 0.395995 0.541977 -0.041055 -0.078907 2 H 0.399411 0.464950 -0.021368 -0.054379 0.002299 -0.001787 3 H 0.395995 -0.021368 0.466347 -0.051582 -0.002096 0.002579 4 C 0.541977 -0.054379 -0.051582 5.288898 0.397757 0.270163 5 H -0.041055 0.002299 -0.002096 0.397757 0.460404 -0.040631 6 C -0.078907 -0.001787 0.002579 0.270163 -0.040631 5.455926 7 H 0.001850 0.002248 0.000054 -0.048858 0.002209 0.388733 8 H 0.001060 0.000055 -0.000063 -0.048704 -0.000654 0.386852 9 C 0.000615 0.000001 -0.000071 -0.091464 0.000038 0.248865 10 H 0.000180 0.000006 0.000000 -0.001453 0.001978 -0.048713 11 H -0.000048 0.000000 0.000001 0.003525 -0.000037 -0.037509 12 C 0.000110 0.000066 0.000002 -0.000168 0.000154 -0.090448 13 H 0.001673 0.000050 0.000035 0.004259 0.000078 -0.001728 14 C 0.000054 0.000004 0.000000 0.000198 0.000000 0.000544 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000012 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001850 0.001060 0.000615 0.000180 -0.000048 0.000110 2 H 0.002248 0.000055 0.000001 0.000006 0.000000 0.000066 3 H 0.000054 -0.000063 -0.000071 0.000000 0.000001 0.000002 4 C -0.048858 -0.048704 -0.091464 -0.001453 0.003525 -0.000168 5 H 0.002209 -0.000654 0.000038 0.001978 -0.000037 0.000154 6 C 0.388733 0.386852 0.248865 -0.048713 -0.037509 -0.090448 7 H 0.489418 -0.021922 -0.041339 0.003157 -0.000745 -0.000313 8 H -0.021922 0.503833 -0.044831 -0.000458 -0.002192 0.004085 9 C -0.041339 -0.044831 5.462602 0.383749 0.393966 0.265647 10 H 0.003157 -0.000458 0.383749 0.514247 -0.023284 -0.048369 11 H -0.000745 -0.002192 0.393966 -0.023284 0.491681 -0.050626 12 C -0.000313 0.004085 0.265647 -0.048369 -0.050626 5.290708 13 H 0.000339 0.000020 -0.039532 -0.000046 0.002173 0.394986 14 C 0.000861 -0.000026 -0.080362 0.000660 0.001974 0.544575 15 H 0.000046 -0.000001 -0.001840 0.000083 0.002397 -0.054821 16 H -0.000011 0.000001 0.002671 -0.000066 0.000058 -0.051776 13 14 15 16 1 C 0.001673 0.000054 0.000000 0.000000 2 H 0.000050 0.000004 0.000000 0.000000 3 H 0.000035 0.000000 0.000000 0.000000 4 C 0.004259 0.000198 -0.000001 0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001728 0.000544 0.000012 -0.000070 7 H 0.000339 0.000861 0.000046 -0.000011 8 H 0.000020 -0.000026 -0.000001 0.000001 9 C -0.039532 -0.080362 -0.001840 0.002671 10 H -0.000046 0.000660 0.000083 -0.000066 11 H 0.002173 0.001974 0.002397 0.000058 12 C 0.394986 0.544575 -0.054821 -0.051776 13 H 0.441876 -0.038965 0.002189 -0.001941 14 C -0.038965 5.195729 0.399800 0.396779 15 H 0.002189 0.399800 0.472540 -0.021970 16 H -0.001941 0.396779 -0.021970 0.467841 Mulliken charges: 1 1 C -0.418567 2 H 0.208445 3 H 0.210166 4 C -0.210168 5 H 0.219557 6 C -0.453880 7 H 0.224273 8 H 0.222945 9 C -0.458715 10 H 0.218329 11 H 0.218668 12 C -0.203812 13 H 0.234535 14 C -0.421825 15 H 0.201568 16 H 0.208482 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000044 4 C 0.009388 6 C -0.006662 9 C -0.021718 12 C 0.030723 14 C -0.011775 APT charges: 1 1 C -0.136707 2 H 0.039318 3 H 0.033866 4 C 0.018945 5 H 0.013691 6 C 0.086298 7 H -0.016443 8 H -0.042535 9 C 0.099788 10 H -0.025675 11 H -0.034448 12 C 0.001377 13 H 0.031139 14 C -0.131013 15 H 0.032007 16 H 0.030391 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063523 4 C 0.032636 6 C 0.027320 9 C 0.039665 12 C 0.032516 14 C -0.068614 Electronic spatial extent (au): = 772.0836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= 0.2969 Z= -0.0522 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0481 YY= -37.4387 ZZ= -39.2183 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1464 YY= 1.4630 ZZ= -0.3166 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7619 YYY= -0.4723 ZZZ= -0.0868 XYY= -0.1311 XXY= -4.9273 XXZ= 1.0508 XZZ= 4.0094 YZZ= 0.8153 YYZ= 0.1306 XYZ= -1.8108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9148 YYYY= -212.8810 ZZZZ= -89.9879 XXXY= -11.2246 XXXZ= -30.2677 YYYX= 2.8063 YYYZ= 1.4244 ZZZX= -2.5737 ZZZY= -2.9701 XXYY= -148.5413 XXZZ= -145.8889 YYZZ= -50.9554 XXYZ= 1.3043 YYXZ= 0.0240 ZZXY= -3.3567 N-N= 2.176622611317D+02 E-N=-9.735414229219D+02 KE= 2.312811752047D+02 Exact polarizability: 68.895 -5.320 58.963 -9.040 -4.001 42.499 Approx polarizability: 51.617 -4.509 51.023 -8.474 -4.410 39.057 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.0869 -1.8390 -0.8305 0.0003 0.0003 0.0004 Low frequencies --- 74.5120 104.9474 130.5021 Diagonal vibrational polarizability: 3.2421859 1.3618066 2.8287745 Diagonal vibrational hyperpolarizability: 58.1628518 -10.7246537 9.8706224 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 74.5120 104.9474 130.5021 Red. masses -- 2.7438 2.1180 2.2077 Frc consts -- 0.0090 0.0137 0.0222 IR Inten -- 0.0184 0.0507 0.0856 Raman Activ -- 13.1468 6.6511 3.8237 Depolar (P) -- 0.7376 0.7463 0.7449 Depolar (U) -- 0.8490 0.8547 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.09 -0.02 0.15 0.05 0.10 0.08 0.03 -0.04 2 1 0.38 0.14 0.05 0.37 0.22 0.23 -0.04 -0.17 -0.16 3 1 0.21 0.13 -0.06 0.13 0.03 0.09 0.21 0.19 -0.02 4 6 0.02 -0.02 -0.05 -0.07 -0.12 -0.04 0.08 0.07 0.08 5 1 -0.14 -0.07 -0.11 -0.28 -0.28 -0.17 0.22 0.27 0.19 6 6 0.02 -0.06 0.01 -0.02 -0.07 -0.02 -0.08 -0.11 0.05 7 1 0.08 -0.08 0.01 -0.02 -0.08 -0.02 -0.20 -0.27 -0.04 8 1 0.01 -0.06 0.01 0.06 -0.10 0.00 -0.15 -0.11 0.25 9 6 0.00 -0.07 0.06 -0.04 0.06 0.03 0.02 -0.06 -0.14 10 1 -0.02 -0.13 0.03 -0.06 0.19 0.07 0.17 -0.16 -0.15 11 1 0.03 -0.02 0.03 0.00 0.01 0.15 0.02 0.03 -0.28 12 6 -0.06 -0.05 0.14 -0.07 0.08 -0.13 -0.09 -0.01 -0.08 13 1 0.02 -0.15 0.39 -0.17 0.17 -0.40 -0.21 -0.06 -0.16 14 6 -0.20 0.10 -0.12 0.03 -0.01 0.05 -0.02 0.08 0.13 15 1 -0.28 0.22 -0.39 0.14 -0.10 0.32 0.12 0.14 0.22 16 1 -0.25 0.12 -0.08 0.01 0.01 -0.07 -0.11 0.12 0.21 4 5 6 A A A Frequencies -- 290.6749 381.4823 446.9983 Red. masses -- 2.0314 1.9937 1.9662 Frc consts -- 0.1011 0.1709 0.2315 IR Inten -- 0.1905 3.6192 0.7317 Raman Activ -- 3.0659 8.9627 3.4583 Depolar (P) -- 0.7092 0.6858 0.1198 Depolar (U) -- 0.8299 0.8136 0.2140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.06 -0.05 0.04 -0.02 -0.10 0.09 0.07 2 1 -0.27 -0.04 -0.03 0.16 0.15 0.08 -0.33 0.26 0.09 3 1 0.11 -0.04 0.22 -0.25 -0.08 -0.17 0.01 -0.05 0.32 4 6 0.17 0.05 -0.02 -0.07 0.04 0.02 0.00 0.04 -0.14 5 1 0.42 0.12 0.07 -0.30 -0.08 -0.09 0.07 0.05 -0.12 6 6 0.09 0.04 -0.10 0.04 0.08 0.08 -0.02 -0.13 -0.03 7 1 0.21 0.13 -0.04 0.13 0.21 0.15 -0.01 -0.43 -0.16 8 1 0.01 0.08 -0.22 -0.05 0.14 -0.11 -0.05 -0.17 0.29 9 6 -0.04 -0.05 0.09 0.07 -0.15 0.04 -0.01 -0.03 0.05 10 1 -0.23 0.09 0.11 0.10 -0.12 0.06 -0.12 0.15 0.10 11 1 0.03 -0.13 0.29 -0.03 -0.20 -0.02 -0.02 -0.16 0.22 12 6 -0.11 -0.02 -0.04 0.03 -0.13 -0.09 0.09 -0.05 -0.01 13 1 -0.24 0.03 -0.28 -0.17 -0.15 -0.30 0.11 -0.08 0.08 14 6 -0.10 -0.02 0.00 0.01 0.09 -0.01 0.07 0.08 0.00 15 1 0.02 -0.08 0.24 0.30 0.21 0.18 0.14 0.22 -0.12 16 1 -0.20 0.03 -0.20 -0.30 0.24 -0.10 -0.04 0.12 0.14 7 8 9 A A A Frequencies -- 505.5075 678.9272 761.5266 Red. masses -- 1.8145 1.4508 1.4996 Frc consts -- 0.2732 0.3940 0.5124 IR Inten -- 0.5885 6.3331 19.9942 Raman Activ -- 4.3206 8.2997 10.2345 Depolar (P) -- 0.7498 0.5487 0.7500 Depolar (U) -- 0.8570 0.7086 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 0.02 0.00 -0.03 0.00 -0.02 0.04 0.00 2 1 -0.07 0.31 0.14 0.24 0.17 0.15 -0.22 -0.06 -0.10 3 1 -0.22 -0.19 0.07 -0.36 -0.33 -0.20 0.26 0.23 0.18 4 6 0.02 0.06 -0.08 0.11 0.05 0.03 -0.09 -0.03 -0.03 5 1 -0.13 -0.04 -0.16 -0.12 -0.15 -0.11 0.03 0.14 0.07 6 6 0.09 -0.03 0.06 0.05 0.02 0.03 0.06 -0.02 0.05 7 1 0.10 -0.22 -0.02 -0.01 -0.10 -0.03 0.24 0.22 0.18 8 1 0.04 -0.04 0.24 -0.08 0.05 0.17 0.11 0.00 -0.28 9 6 0.12 -0.01 -0.03 -0.04 0.02 -0.03 0.07 -0.02 0.04 10 1 0.32 -0.27 -0.09 -0.10 0.25 0.05 0.25 0.08 0.10 11 1 0.17 0.22 -0.29 -0.03 -0.11 0.16 0.07 -0.01 0.02 12 6 -0.08 0.05 0.04 -0.06 -0.02 -0.10 -0.07 0.01 -0.12 13 1 -0.14 0.07 -0.08 0.05 -0.10 0.17 0.03 -0.09 0.15 14 6 -0.07 -0.09 0.00 -0.02 -0.02 0.02 -0.02 -0.02 0.02 15 1 -0.17 -0.27 0.15 -0.12 0.08 -0.25 -0.16 0.05 -0.26 16 1 0.05 -0.13 -0.21 0.13 -0.10 0.45 0.20 -0.14 0.47 10 11 12 A A A Frequencies -- 885.7516 902.8450 1040.6570 Red. masses -- 2.2944 2.0440 1.7119 Frc consts -- 1.0606 0.9816 1.0923 IR Inten -- 1.9231 1.7996 2.6236 Raman Activ -- 14.8732 2.6067 1.9720 Depolar (P) -- 0.1874 0.6490 0.7466 Depolar (U) -- 0.3157 0.7871 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.01 -0.04 0.03 0.02 -0.04 0.05 0.03 2 1 0.19 -0.04 0.03 0.07 -0.19 -0.06 0.14 -0.08 0.01 3 1 -0.26 0.09 -0.28 0.07 0.32 -0.10 -0.24 0.11 -0.26 4 6 -0.03 0.07 0.13 -0.10 -0.01 0.06 -0.01 0.04 0.07 5 1 -0.12 0.00 0.07 0.00 -0.02 0.09 0.02 0.01 0.07 6 6 -0.04 -0.14 -0.15 0.10 0.05 -0.06 0.09 -0.13 -0.06 7 1 -0.06 0.07 -0.07 -0.20 -0.21 -0.21 0.25 -0.01 0.01 8 1 -0.21 -0.05 -0.33 0.30 -0.07 0.32 0.16 -0.13 -0.22 9 6 0.12 -0.13 0.00 0.13 0.12 -0.08 -0.10 0.07 0.04 10 1 -0.13 0.11 0.05 -0.23 0.36 -0.05 0.09 -0.23 -0.05 11 1 0.33 -0.18 0.36 0.16 -0.11 0.28 0.04 0.35 -0.18 12 6 0.00 0.12 0.03 -0.01 -0.12 0.01 0.00 -0.02 -0.01 13 1 -0.07 0.03 0.07 -0.11 -0.19 -0.02 0.23 0.19 -0.06 14 6 0.02 0.04 0.00 -0.07 -0.06 0.02 0.01 -0.06 -0.02 15 1 -0.21 -0.16 0.01 0.01 0.00 0.04 0.31 0.23 -0.06 16 1 0.31 -0.08 -0.11 -0.24 0.01 -0.02 -0.33 0.08 0.18 13 14 15 A A A Frequencies -- 1065.7796 1082.5380 1110.5441 Red. masses -- 1.7259 1.9954 1.2484 Frc consts -- 1.1551 1.3778 0.9072 IR Inten -- 4.3467 8.8072 92.6573 Raman Activ -- 4.7704 10.7079 1.4195 Depolar (P) -- 0.7454 0.4814 0.7128 Depolar (U) -- 0.8541 0.6499 0.8323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.04 0.00 0.02 -0.04 -0.02 -0.02 -0.02 2 1 0.19 -0.26 -0.03 -0.17 0.27 0.03 0.13 0.17 0.10 3 1 0.08 0.39 -0.13 0.02 -0.16 0.16 0.09 0.02 0.08 4 6 -0.04 -0.01 0.00 -0.02 0.01 0.03 0.00 0.00 0.01 5 1 0.14 -0.19 -0.02 -0.20 0.29 0.11 0.03 0.10 0.05 6 6 0.14 0.06 0.00 0.14 -0.10 0.10 0.01 -0.01 0.01 7 1 0.21 -0.31 -0.15 0.06 0.21 0.23 -0.02 0.03 0.02 8 1 0.08 0.03 0.33 0.28 -0.10 -0.24 0.03 -0.02 -0.04 9 6 -0.12 -0.12 0.00 -0.12 0.00 -0.16 0.00 0.01 -0.02 10 1 -0.16 -0.25 -0.06 -0.30 0.19 -0.12 -0.05 0.03 -0.01 11 1 -0.21 -0.12 -0.13 -0.13 -0.20 0.11 -0.01 -0.01 0.01 12 6 0.00 0.06 -0.01 0.02 0.01 0.04 0.01 -0.01 0.02 13 1 -0.07 0.03 -0.02 -0.07 -0.05 0.03 0.12 -0.07 0.26 14 6 0.03 0.06 -0.02 0.02 0.03 0.03 -0.06 0.03 -0.12 15 1 -0.13 -0.10 0.02 -0.13 -0.08 0.00 0.32 -0.19 0.69 16 1 0.33 -0.06 0.01 0.04 0.05 -0.37 0.19 -0.10 0.38 16 17 18 A A A Frequencies -- 1113.8704 1166.5115 1168.5942 Red. masses -- 1.2461 1.1669 1.2072 Frc consts -- 0.9109 0.9355 0.9713 IR Inten -- 58.6717 0.9992 3.3708 Raman Activ -- 1.9823 5.5961 2.6065 Depolar (P) -- 0.7394 0.7321 0.6816 Depolar (U) -- 0.8501 0.8453 0.8106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 -0.06 0.04 0.02 0.00 0.04 0.04 0.04 2 1 0.57 0.43 0.33 0.02 0.14 0.05 0.16 0.02 0.06 3 1 0.32 0.24 0.19 -0.17 -0.22 -0.05 -0.36 -0.19 -0.25 4 6 0.01 0.01 0.00 -0.05 -0.03 -0.01 -0.06 -0.05 -0.05 5 1 0.22 0.16 0.12 0.22 0.28 0.19 0.55 0.30 0.26 6 6 -0.01 0.00 -0.01 0.01 0.01 0.00 -0.01 0.01 0.00 7 1 -0.02 0.00 -0.01 -0.13 0.01 -0.02 0.05 -0.03 -0.01 8 1 -0.04 0.01 -0.02 0.10 -0.02 0.02 0.05 -0.01 -0.01 9 6 0.01 0.00 0.01 0.00 -0.01 0.01 0.01 0.01 0.01 10 1 0.03 -0.01 0.01 -0.11 -0.11 -0.05 0.11 0.06 0.05 11 1 0.03 0.03 0.00 0.04 0.01 0.03 -0.10 -0.04 -0.06 12 6 -0.01 0.00 -0.01 0.03 -0.01 0.07 -0.02 -0.01 -0.05 13 1 0.00 0.03 -0.05 -0.26 0.16 -0.57 0.08 -0.16 0.33 14 6 0.02 -0.02 0.03 -0.02 0.01 -0.05 0.01 0.01 0.03 15 1 -0.06 0.07 -0.19 -0.06 0.06 -0.18 -0.05 -0.08 0.10 16 1 -0.09 0.04 -0.10 0.18 -0.10 0.40 -0.01 0.04 -0.26 19 20 21 A A A Frequencies -- 1222.3547 1269.0907 1373.4123 Red. masses -- 1.5115 1.7417 1.3085 Frc consts -- 1.3306 1.6527 1.4542 IR Inten -- 2.9776 4.0842 0.5446 Raman Activ -- 0.7548 5.7460 13.1171 Depolar (P) -- 0.5346 0.3197 0.5706 Depolar (U) -- 0.6967 0.4845 0.7266 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.04 -0.02 0.01 0.05 0.05 -0.03 -0.04 2 1 -0.18 0.16 -0.01 0.14 -0.21 -0.02 -0.10 0.11 0.00 3 1 0.05 -0.21 0.15 -0.05 0.18 -0.14 0.08 -0.21 0.16 4 6 -0.06 -0.02 0.04 0.00 -0.03 -0.10 -0.08 0.00 0.08 5 1 -0.12 0.21 0.12 0.29 -0.12 -0.06 -0.08 0.10 0.12 6 6 0.05 0.07 -0.02 0.00 0.00 0.12 0.03 0.02 -0.07 7 1 -0.29 -0.06 -0.13 0.14 0.06 0.17 0.52 -0.30 -0.14 8 1 0.03 0.04 0.20 -0.39 0.15 -0.07 -0.43 0.16 0.08 9 6 0.01 -0.10 0.02 0.01 -0.05 -0.13 -0.03 0.00 -0.03 10 1 -0.31 -0.28 -0.10 -0.05 0.28 -0.01 0.37 0.28 0.14 11 1 0.23 0.04 0.11 0.14 -0.17 0.22 -0.05 -0.03 -0.02 12 6 -0.05 0.10 -0.05 0.00 0.09 0.07 0.02 0.00 0.03 13 1 0.33 0.21 0.24 0.14 0.28 -0.08 -0.01 0.03 -0.05 14 6 0.02 -0.06 0.01 -0.02 -0.07 -0.02 -0.01 -0.01 0.00 15 1 0.23 0.16 -0.05 0.25 0.16 -0.02 0.01 0.00 0.02 16 1 -0.25 0.06 0.02 -0.31 0.04 0.14 -0.06 0.01 0.00 22 23 24 A A A Frequencies -- 1401.1196 1462.3791 1466.1086 Red. masses -- 1.2353 1.2499 1.2666 Frc consts -- 1.4288 1.5748 1.6041 IR Inten -- 0.8836 0.2954 0.4514 Raman Activ -- 16.5916 30.9582 31.0122 Depolar (P) -- 0.6679 0.7499 0.2450 Depolar (U) -- 0.8009 0.8571 0.3935 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 -0.06 0.07 0.01 0.04 -0.06 2 1 0.01 -0.06 -0.01 0.21 -0.29 0.03 -0.15 0.22 -0.02 3 1 0.02 0.01 0.01 0.00 -0.03 0.03 0.01 -0.02 0.01 4 6 -0.02 -0.01 -0.03 0.01 0.03 -0.06 -0.02 -0.02 0.05 5 1 0.02 0.04 0.01 -0.40 0.53 0.04 0.31 -0.40 -0.02 6 6 0.04 -0.01 0.04 -0.02 0.00 -0.01 -0.02 0.00 0.01 7 1 -0.02 0.03 0.05 0.24 -0.06 0.00 0.10 0.00 0.03 8 1 -0.49 0.18 0.01 -0.06 0.02 -0.01 0.02 -0.02 0.01 9 6 -0.05 0.04 0.00 0.04 0.03 0.01 0.00 0.01 0.00 10 1 -0.17 -0.16 -0.10 -0.23 -0.09 -0.08 -0.09 -0.05 -0.03 11 1 0.55 0.46 0.19 -0.11 -0.04 -0.07 0.05 0.06 0.02 12 6 0.00 -0.09 -0.03 -0.03 0.04 0.01 -0.04 0.05 0.03 13 1 -0.03 -0.13 0.01 -0.35 -0.26 0.11 -0.54 -0.40 0.17 14 6 0.02 0.05 0.00 0.04 -0.03 -0.03 0.07 -0.05 -0.05 15 1 -0.07 -0.06 0.03 0.18 0.11 -0.07 0.31 0.18 -0.10 16 1 0.20 -0.02 -0.11 -0.02 0.00 0.02 0.01 -0.01 -0.01 25 26 27 A A A Frequencies -- 1479.2274 1506.8599 1613.5529 Red. masses -- 1.2491 1.3152 1.1751 Frc consts -- 1.6103 1.7595 1.8026 IR Inten -- 1.2627 3.5101 2.8637 Raman Activ -- 5.9553 3.0805 15.9761 Depolar (P) -- 0.6386 0.7500 0.2886 Depolar (U) -- 0.7794 0.8571 0.4480 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.01 -0.02 0.00 -0.02 0.02 2 1 0.00 0.04 0.00 -0.09 0.10 -0.01 -0.34 0.38 0.10 3 1 0.01 -0.10 0.06 0.01 0.04 -0.02 -0.07 0.41 -0.42 4 6 -0.02 0.01 0.03 -0.02 -0.02 0.02 0.06 -0.08 0.00 5 1 0.12 -0.14 0.00 0.08 -0.09 0.02 -0.16 0.18 0.06 6 6 -0.10 0.01 0.03 0.08 -0.06 0.00 -0.02 0.01 -0.02 7 1 0.68 -0.12 0.09 -0.17 0.06 0.01 0.14 0.07 0.04 8 1 0.18 -0.08 0.02 -0.57 0.17 -0.08 -0.07 0.01 0.17 9 6 0.07 0.03 -0.02 0.08 0.08 0.05 0.02 -0.01 0.00 10 1 -0.49 -0.20 -0.20 -0.33 -0.20 -0.13 -0.08 0.15 0.03 11 1 0.05 -0.03 0.04 -0.48 -0.24 -0.23 -0.03 0.05 -0.13 12 6 0.00 -0.03 -0.03 0.02 0.01 -0.02 -0.04 -0.03 0.02 13 1 0.22 0.15 -0.05 0.03 0.00 -0.01 0.09 0.10 -0.03 14 6 -0.02 0.02 0.02 -0.02 0.00 0.01 -0.01 0.01 0.01 15 1 -0.12 -0.06 0.02 -0.12 -0.08 0.01 0.19 0.19 -0.04 16 1 0.02 0.00 0.01 -0.11 0.02 0.08 0.26 -0.09 -0.15 28 29 30 A A A Frequencies -- 1618.3211 1648.4948 1649.5343 Red. masses -- 1.1853 1.0901 1.0987 Frc consts -- 1.8290 1.7454 1.7614 IR Inten -- 2.1607 14.1158 4.4237 Raman Activ -- 17.2174 18.5035 6.5558 Depolar (P) -- 0.7046 0.7413 0.6472 Depolar (U) -- 0.8267 0.8515 0.7858 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 2 1 -0.19 0.21 0.06 -0.02 0.02 0.00 0.10 -0.10 -0.03 3 1 -0.04 0.23 -0.23 0.00 0.02 -0.02 0.01 -0.11 0.11 4 6 0.03 -0.04 0.00 0.01 0.00 0.01 -0.02 0.01 0.00 5 1 -0.09 0.10 0.03 0.00 -0.01 0.00 0.05 -0.04 0.00 6 6 -0.02 0.01 -0.01 0.00 0.02 0.05 0.01 -0.04 -0.05 7 1 0.11 0.02 0.02 -0.10 -0.38 -0.16 0.08 0.51 0.21 8 1 0.03 -0.01 0.10 0.06 0.05 -0.41 -0.04 -0.09 0.53 9 6 -0.03 -0.01 -0.01 0.02 -0.06 0.02 0.00 -0.05 0.01 10 1 0.06 -0.12 -0.03 -0.34 0.42 0.12 -0.20 0.33 0.10 11 1 0.14 0.04 0.14 0.05 0.34 -0.44 0.02 0.23 -0.33 12 6 0.08 0.05 -0.03 0.02 0.00 0.00 0.01 0.01 0.00 13 1 -0.17 -0.19 0.04 -0.03 -0.03 -0.01 -0.02 -0.01 -0.01 14 6 0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.37 -0.37 0.08 -0.08 -0.07 0.01 -0.07 -0.06 0.01 16 1 -0.49 0.18 0.28 -0.09 0.03 0.06 -0.08 0.03 0.05 31 32 33 A A A Frequencies -- 1855.3624 1856.2555 3187.3228 Red. masses -- 4.0191 4.0199 1.0634 Frc consts -- 8.1515 8.1609 6.3650 IR Inten -- 6.9587 7.0137 22.0705 Raman Activ -- 23.2146 24.5408 57.6705 Depolar (P) -- 0.1498 0.1558 0.5095 Depolar (U) -- 0.2606 0.2696 0.6750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.30 -0.10 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.36 -0.26 -0.28 -0.01 0.01 0.01 0.00 0.00 0.00 3 1 -0.12 -0.16 0.43 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.20 -0.32 0.07 0.00 0.01 0.00 0.00 0.00 0.00 5 1 -0.28 0.20 0.23 0.01 -0.01 -0.01 0.00 0.00 0.00 6 6 -0.03 0.04 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 7 1 0.12 -0.09 -0.04 0.02 0.01 0.01 -0.01 -0.04 0.06 8 1 -0.12 0.06 0.06 0.01 -0.01 0.01 0.14 0.42 0.05 9 6 -0.01 0.01 0.00 -0.04 -0.02 0.01 -0.01 0.04 -0.04 10 1 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 -0.13 -0.26 0.74 11 1 0.00 0.00 0.03 0.12 0.12 0.00 0.24 -0.25 -0.20 12 6 0.01 0.00 0.00 0.33 0.13 -0.13 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 -0.16 -0.38 -0.02 0.01 0.00 0.00 14 6 -0.01 0.00 0.00 -0.32 -0.09 0.13 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.21 0.48 0.02 -0.01 0.01 0.01 16 1 0.01 -0.01 -0.01 0.25 -0.36 -0.20 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3196.2629 3237.6896 3251.1491 Red. masses -- 1.0640 1.0966 1.0978 Frc consts -- 6.4047 6.7729 6.8366 IR Inten -- 32.0741 23.0659 19.6738 Raman Activ -- 145.8370 98.3021 33.7432 Depolar (P) -- 0.1228 0.5733 0.6042 Depolar (U) -- 0.2187 0.7288 0.7533 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 -0.03 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.02 -0.01 -0.02 0.04 0.04 0.07 -0.15 6 6 -0.02 -0.05 -0.04 -0.01 -0.03 0.02 0.02 0.05 -0.06 7 1 -0.06 -0.18 0.37 0.04 0.11 -0.25 -0.11 -0.34 0.77 8 1 0.25 0.74 0.08 0.09 0.25 0.04 -0.10 -0.29 -0.05 9 6 0.00 -0.02 0.03 0.05 -0.04 -0.06 0.02 -0.01 -0.03 10 1 0.07 0.15 -0.42 -0.04 -0.11 0.27 -0.03 -0.08 0.22 11 1 -0.03 0.02 0.03 -0.53 0.56 0.40 -0.18 0.18 0.13 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.01 0.01 0.01 0.05 -0.06 -0.04 0.02 -0.02 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.01 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 3301.4226 3307.7607 3315.7042 Red. masses -- 1.0747 1.0609 1.0790 Frc consts -- 6.9013 6.8390 6.9892 IR Inten -- 22.1378 13.4578 5.1676 Raman Activ -- 27.6135 65.8865 125.1322 Depolar (P) -- 0.7458 0.1160 0.1398 Depolar (U) -- 0.8544 0.2079 0.2453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.00 0.00 0.00 -0.02 0.05 -0.03 2 1 -0.07 -0.12 0.28 0.00 0.00 0.00 -0.16 -0.28 0.63 3 1 0.30 -0.21 -0.25 0.00 0.00 0.00 0.33 -0.23 -0.27 4 6 0.02 0.03 -0.06 0.00 0.00 0.00 0.00 -0.03 0.04 5 1 -0.20 -0.31 0.73 0.00 0.00 -0.01 0.12 0.19 -0.45 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.06 0.13 0.00 0.00 0.00 0.01 0.01 -0.03 8 1 -0.02 -0.07 -0.01 0.00 0.00 0.00 0.01 0.04 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 11 1 0.00 0.00 0.00 0.03 -0.03 -0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.11 -0.15 -0.09 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.06 -0.01 0.03 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.41 -0.52 -0.33 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.24 0.59 0.04 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3333.9907 3384.3623 3386.3450 Red. masses -- 1.0936 1.1132 1.1142 Frc consts -- 7.1620 7.5125 7.5278 IR Inten -- 4.2805 23.1627 21.1840 Raman Activ -- 71.6862 60.6962 69.4507 Depolar (P) -- 0.3177 0.5759 0.6130 Depolar (U) -- 0.4822 0.7309 0.7601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.08 2 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.13 0.26 -0.55 3 1 0.00 0.00 0.00 0.02 -0.01 -0.02 0.52 -0.37 -0.41 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.04 0.06 -0.14 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.02 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 0.03 -0.04 -0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 12 6 -0.05 0.05 0.04 -0.01 0.02 0.01 0.00 0.00 0.00 13 1 0.51 -0.67 -0.41 0.14 -0.18 -0.11 -0.01 0.01 0.01 14 6 0.02 -0.02 -0.01 0.00 0.09 0.02 0.00 0.00 0.00 15 1 -0.18 0.22 0.15 0.34 -0.40 -0.26 -0.01 0.01 0.01 16 1 0.03 0.06 0.00 -0.30 -0.70 -0.04 0.01 0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 257.50201 935.111321087.56394 X 0.99995 -0.00733 -0.00731 Y 0.00731 0.99997 -0.00335 Z 0.00733 0.00329 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33636 0.09262 0.07964 Rotational constants (GHZ): 7.00865 1.92997 1.65943 Zero-point vibrational energy 402162.1 (Joules/Mol) 96.11905 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.21 151.00 187.76 418.22 548.87 (Kelvin) 643.13 727.31 976.82 1095.67 1274.40 1298.99 1497.27 1533.42 1557.53 1597.82 1602.61 1678.35 1681.34 1758.69 1825.94 1976.03 2015.90 2104.03 2109.40 2128.28 2168.03 2321.54 2328.40 2371.81 2373.31 2669.45 2670.73 4585.84 4598.70 4658.31 4677.67 4750.00 4759.12 4770.55 4796.86 4869.34 4872.19 Zero-point correction= 0.153175 (Hartree/Particle) Thermal correction to Energy= 0.160015 Thermal correction to Enthalpy= 0.160959 Thermal correction to Gibbs Free Energy= 0.122020 Sum of electronic and zero-point Energies= -231.539486 Sum of electronic and thermal Energies= -231.532646 Sum of electronic and thermal Enthalpies= -231.531702 Sum of electronic and thermal Free Energies= -231.570641 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.411 23.267 81.954 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.062 Vibrational 98.634 17.305 15.763 Vibration 1 0.599 1.966 4.030 Vibration 2 0.605 1.945 3.360 Vibration 3 0.612 1.923 2.939 Vibration 4 0.687 1.691 1.470 Vibration 5 0.751 1.510 1.033 Vibration 6 0.806 1.368 0.805 Vibration 7 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.749442D-56 -56.125262 -129.233191 Total V=0 0.213996D+15 14.330406 32.996978 Vib (Bot) 0.139973D-68 -68.853955 -158.542090 Vib (Bot) 1 0.276617D+01 0.441879 1.017463 Vib (Bot) 2 0.195362D+01 0.290839 0.669682 Vib (Bot) 3 0.156196D+01 0.193671 0.445944 Vib (Bot) 4 0.657652D+00 -0.182004 -0.419080 Vib (Bot) 5 0.473464D+00 -0.324713 -0.747680 Vib (Bot) 6 0.384575D+00 -0.415019 -0.955617 Vib (Bot) 7 0.323532D+00 -0.490082 -1.128456 Vib (V=0) 0.399680D+02 1.601713 3.688079 Vib (V=0) 1 0.331099D+01 0.519958 1.197249 Vib (V=0) 2 0.251658D+01 0.400811 0.922902 Vib (V=0) 3 0.214004D+01 0.330422 0.760825 Vib (V=0) 4 0.132614D+01 0.122589 0.282272 Vib (V=0) 5 0.118860D+01 0.075035 0.172775 Vib (V=0) 6 0.113079D+01 0.053383 0.122918 Vib (V=0) 7 0.109554D+01 0.039630 0.091251 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183187D+06 5.262896 12.118265 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006616 0.000013260 -0.000007588 2 1 -0.000000587 0.000000636 -0.000001575 3 1 -0.000004265 0.000004538 0.000001579 4 6 0.000009460 -0.000019650 0.000006234 5 1 0.000000440 0.000003022 -0.000001481 6 6 -0.000007185 0.000004900 -0.000014295 7 1 0.000003816 0.000002908 0.000010298 8 1 -0.000000222 -0.000012596 0.000006710 9 6 -0.000014327 0.000010505 0.000018459 10 1 0.000003127 0.000005840 -0.000004451 11 1 -0.000010105 -0.000010637 0.000006360 12 6 0.000010289 -0.000031350 -0.000048396 13 1 -0.000004027 0.000017601 0.000012118 14 6 0.000011361 0.000002568 0.000000911 15 1 -0.000001045 0.000003314 0.000006584 16 1 -0.000003345 0.000005140 0.000008532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048396 RMS 0.000011763 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018340 RMS 0.000006659 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00212 0.00281 0.00380 0.02457 0.02480 Eigenvalues --- 0.03698 0.03743 0.04737 0.05150 0.05210 Eigenvalues --- 0.05242 0.05308 0.05567 0.08699 0.09564 Eigenvalues --- 0.12580 0.12752 0.12952 0.13510 0.14106 Eigenvalues --- 0.14486 0.15824 0.15930 0.19656 0.20114 Eigenvalues --- 0.23362 0.24188 0.30012 0.32766 0.33535 Eigenvalues --- 0.36312 0.36562 0.37406 0.37708 0.38806 Eigenvalues --- 0.39393 0.39555 0.39605 0.39926 0.39955 Eigenvalues --- 0.74097 0.74215 Angle between quadratic step and forces= 60.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032189 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R2 2.02852 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.48775 0.00002 0.00000 0.00002 0.00002 2.48777 R4 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R5 2.85208 0.00000 0.00000 -0.00001 -0.00001 2.85207 R6 2.04773 0.00001 0.00000 0.00003 0.00003 2.04776 R7 2.05356 0.00001 0.00000 0.00002 0.00002 2.05358 R8 2.93523 -0.00001 0.00000 0.00001 0.00001 2.93524 R9 2.05445 0.00000 0.00000 0.00000 0.00000 2.05445 R10 2.04912 0.00001 0.00000 0.00003 0.00003 2.04915 R11 2.85053 0.00001 0.00000 0.00002 0.00002 2.85055 R12 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R13 2.48744 0.00001 0.00000 0.00002 0.00002 2.48746 R14 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 2.03115 0.00000 0.00000 -0.00002 -0.00002 2.03113 A2 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A3 2.12656 0.00000 0.00000 0.00002 0.00002 2.12658 A4 2.08872 -0.00001 0.00000 -0.00004 -0.00004 2.08868 A5 2.18215 0.00001 0.00000 0.00003 0.00003 2.18218 A6 2.01231 0.00000 0.00000 0.00001 0.00001 2.01232 A7 1.92477 0.00000 0.00000 0.00004 0.00004 1.92481 A8 1.90349 0.00001 0.00000 0.00009 0.00009 1.90358 A9 1.95249 -0.00001 0.00000 -0.00004 -0.00004 1.95244 A10 1.88278 0.00000 0.00000 0.00001 0.00001 1.88279 A11 1.90573 0.00000 0.00000 -0.00003 -0.00003 1.90570 A12 1.89301 -0.00001 0.00000 -0.00006 -0.00006 1.89295 A13 1.89618 0.00000 0.00000 -0.00003 -0.00003 1.89615 A14 1.90799 0.00000 0.00000 0.00000 0.00000 1.90800 A15 1.95089 -0.00001 0.00000 -0.00008 -0.00008 1.95081 A16 1.87677 0.00000 0.00000 0.00002 0.00002 1.87680 A17 1.91511 0.00000 0.00000 -0.00002 -0.00002 1.91509 A18 1.91531 0.00001 0.00000 0.00010 0.00010 1.91542 A19 2.01667 0.00000 0.00000 0.00001 0.00001 2.01667 A20 2.17350 0.00000 0.00000 0.00002 0.00002 2.17352 A21 2.09291 -0.00001 0.00000 -0.00004 -0.00004 2.09288 A22 2.12862 0.00000 0.00000 0.00001 0.00001 2.12863 A23 2.12539 0.00000 0.00000 0.00002 0.00002 2.12540 A24 2.02918 0.00000 0.00000 -0.00002 -0.00002 2.02915 D1 -3.14147 0.00000 0.00000 -0.00001 -0.00001 -3.14149 D2 -0.00586 0.00000 0.00000 -0.00001 -0.00001 -0.00587 D3 0.00328 0.00000 0.00000 0.00007 0.00007 0.00335 D4 3.13890 0.00000 0.00000 0.00007 0.00007 3.13897 D5 0.07885 0.00000 0.00000 0.00005 0.00005 0.07890 D6 2.14338 0.00000 0.00000 0.00013 0.00013 2.14351 D7 -2.04575 0.00000 0.00000 0.00009 0.00009 -2.04566 D8 -3.06848 0.00000 0.00000 0.00005 0.00005 -3.06843 D9 -1.00396 0.00001 0.00000 0.00013 0.00013 -1.00382 D10 1.09010 0.00000 0.00000 0.00009 0.00009 1.09020 D11 -0.93451 0.00000 0.00000 0.00017 0.00017 -0.93434 D12 -2.97785 0.00000 0.00000 0.00016 0.00016 -2.97769 D13 1.18128 -0.00001 0.00000 0.00007 0.00007 1.18135 D14 -3.07002 0.00000 0.00000 0.00017 0.00017 -3.06985 D15 1.16982 0.00000 0.00000 0.00016 0.00016 1.16998 D16 -0.95424 -0.00001 0.00000 0.00008 0.00008 -0.95416 D17 1.16568 0.00001 0.00000 0.00021 0.00021 1.16589 D18 -0.87766 0.00001 0.00000 0.00020 0.00020 -0.87746 D19 -3.00172 0.00000 0.00000 0.00011 0.00011 -3.00160 D20 -1.01603 0.00001 0.00000 -0.00003 -0.00003 -1.01607 D21 2.10986 -0.00001 0.00000 -0.00069 -0.00069 2.10917 D22 1.08875 0.00000 0.00000 -0.00014 -0.00014 1.08861 D23 -2.06855 -0.00001 0.00000 -0.00079 -0.00079 -2.06934 D24 -3.13587 0.00001 0.00000 -0.00006 -0.00006 -3.13593 D25 -0.00998 -0.00001 0.00000 -0.00071 -0.00071 -0.01069 D26 0.01105 0.00000 0.00000 0.00031 0.00031 0.01136 D27 -3.13225 0.00002 0.00000 0.00050 0.00050 -3.13175 D28 3.13630 -0.00001 0.00000 -0.00037 -0.00037 3.13593 D29 -0.00701 0.00000 0.00000 -0.00018 -0.00018 -0.00718 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000958 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-2.116286D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0773 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5093 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0843 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5084 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3763 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7806 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8428 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6746 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0279 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.2967 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.2812 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.0621 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.8692 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8754 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.1902 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.4616 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.6429 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.3199 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7776 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5313 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7278 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7393 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5465 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.5323 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9151 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.961 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7757 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2632 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9931 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3356 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1881 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.8457 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 4.518 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 122.8064 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -117.2126 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -175.8111 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -57.5227 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 62.4583 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -53.5434 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -170.6183 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6822 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -175.8993 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 67.0258 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -54.6738 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 66.7887 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -50.2862 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -171.9858 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -58.2145 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 120.8859 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 62.3806 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -118.5191 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -179.672 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -0.5717 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.6333 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.4649 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.6968 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.4014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RHF|3-21G|C6H10|KFL13|09-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-0.5249749977,2.7399079001,-0.3841348169|H,-0. 3521590688,3.2737574374,0.5321725908|H,-0.6138923097,3.3348511309,-1.2 731956216|C,-0.6255906914,1.4276292037,-0.4136249557|H,-0.7990129393,0 .9269835868,-1.3515805054|C,-0.5093425848,0.5226632929,0.7886119001|H, -0.4100868267,1.1108321595,1.6932807649|H,-1.4152678777,-0.0713147526, 0.8746417368|C,0.7022013276,-0.4422428942,0.6714665928|H,0.6319475087, -0.9751684548,-0.2735127441|H,0.6526692968,-1.1784012067,1.4660896495| C,2.0152198054,0.2968578257,0.74282095|H,2.1605866642,1.0568684523,-0. 0035265022|C,2.9462811737,0.0783672453,1.6472692103|H,2.8332858751,-0. 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Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 13:16:06 2015.