Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9032. 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 26-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ IRC\ams_ts_chair_hf321g_irc_lastmin.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 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=1/1,2,3; 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=1/1,2,3; 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; ----------------------------- IRC50 Final Step Minimisation ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.06744 1.02099 -0.45466 C 1.51902 0.07551 0.27794 H 1.98862 1.02602 -1.52672 H 2.61529 1.83214 -0.01429 H 1.61478 0.10807 1.35054 C 0.72978 -1.09027 -0.26224 H 1.20491 -2.01877 0.04303 H 0.7252 -1.0668 -1.34687 C -2.06588 1.02412 0.4547 C -1.5189 0.07783 -0.27794 H -1.98705 1.02899 1.52675 H -2.6125 1.83612 0.01435 H -1.61462 0.11058 -1.35054 C -0.73144 -1.08917 0.26221 H -1.20798 -2.01693 -0.0431 H -0.72682 -1.06574 1.34683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3158 estimate D2E/DX2 ! ! R2 R(1,3) 1.075 estimate D2E/DX2 ! ! R3 R(1,4) 1.0733 estimate D2E/DX2 ! ! R4 R(2,5) 1.0774 estimate D2E/DX2 ! ! R5 R(2,6) 1.5079 estimate D2E/DX2 ! ! R6 R(6,7) 1.0868 estimate D2E/DX2 ! ! R7 R(6,8) 1.0849 estimate D2E/DX2 ! ! R8 R(6,14) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.3158 estimate D2E/DX2 ! ! R10 R(9,11) 1.075 estimate D2E/DX2 ! ! R11 R(9,12) 1.0733 estimate D2E/DX2 ! ! R12 R(10,13) 1.0774 estimate D2E/DX2 ! ! R13 R(10,14) 1.5079 estimate D2E/DX2 ! ! R14 R(14,15) 1.0868 estimate D2E/DX2 ! ! R15 R(14,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.8743 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8254 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.3 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.7052 estimate D2E/DX2 ! ! A5 A(1,2,6) 125.0447 estimate D2E/DX2 ! ! A6 A(5,2,6) 115.2485 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.3342 estimate D2E/DX2 ! ! A8 A(2,6,8) 110.0985 estimate D2E/DX2 ! ! A9 A(2,6,14) 111.7815 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5275 estimate D2E/DX2 ! ! A11 A(7,6,14) 108.4943 estimate D2E/DX2 ! ! A12 A(8,6,14) 109.4958 estimate D2E/DX2 ! ! A13 A(10,9,11) 121.8743 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.8254 estimate D2E/DX2 ! ! A15 A(11,9,12) 116.3 estimate D2E/DX2 ! ! A16 A(9,10,13) 119.7053 estimate D2E/DX2 ! ! A17 A(9,10,14) 125.0447 estimate D2E/DX2 ! ! A18 A(13,10,14) 115.2485 estimate D2E/DX2 ! ! A19 A(6,14,10) 111.7815 estimate D2E/DX2 ! ! A20 A(6,14,15) 108.4942 estimate D2E/DX2 ! ! A21 A(6,14,16) 109.4958 estimate D2E/DX2 ! ! A22 A(10,14,15) 109.3342 estimate D2E/DX2 ! ! A23 A(10,14,16) 110.0985 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.5274 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.6332 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -0.1004 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.1322 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 179.6649 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 121.0078 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 3.0873 estimate D2E/DX2 ! ! D7 D(1,2,6,14) -118.8453 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -59.4409 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -177.3614 estimate D2E/DX2 ! ! D10 D(5,2,6,14) 60.706 estimate D2E/DX2 ! ! D11 D(2,6,14,10) 67.1843 estimate D2E/DX2 ! ! D12 D(2,6,14,15) -172.1781 estimate D2E/DX2 ! ! D13 D(2,6,14,16) -55.0941 estimate D2E/DX2 ! ! D14 D(7,6,14,10) -172.1781 estimate D2E/DX2 ! ! D15 D(7,6,14,15) -51.5405 estimate D2E/DX2 ! ! D16 D(7,6,14,16) 65.5435 estimate D2E/DX2 ! ! D17 D(8,6,14,10) -55.0941 estimate D2E/DX2 ! ! D18 D(8,6,14,15) 65.5436 estimate D2E/DX2 ! ! D19 D(8,6,14,16) -177.3724 estimate D2E/DX2 ! ! D20 D(11,9,10,13) -179.6331 estimate D2E/DX2 ! ! D21 D(11,9,10,14) -0.1004 estimate D2E/DX2 ! ! D22 D(12,9,10,13) 0.1322 estimate D2E/DX2 ! ! D23 D(12,9,10,14) 179.6649 estimate D2E/DX2 ! ! D24 D(9,10,14,6) -118.8453 estimate D2E/DX2 ! ! D25 D(9,10,14,15) 121.0078 estimate D2E/DX2 ! ! D26 D(9,10,14,16) 3.0873 estimate D2E/DX2 ! ! D27 D(13,10,14,6) 60.706 estimate D2E/DX2 ! ! D28 D(13,10,14,15) -59.4409 estimate D2E/DX2 ! ! D29 D(13,10,14,16) -177.3614 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 2.067435 1.020989 -0.454663 2 6 0 1.519016 0.075510 0.277940 3 1 0 1.988615 1.026015 -1.526716 4 1 0 2.615289 1.832143 -0.014288 5 1 0 1.614783 0.108071 1.350541 6 6 0 0.729782 -1.090274 -0.262242 7 1 0 1.204907 -2.018773 0.043030 8 1 0 0.725200 -1.066804 -1.346866 9 6 0 -2.065878 1.024121 0.454698 10 6 0 -1.518900 0.077833 -0.277937 11 1 0 -1.987050 1.028991 1.526751 12 1 0 -2.612496 1.836124 0.014350 13 1 0 -1.614617 0.110576 -1.350537 14 6 0 -0.731442 -1.089170 0.262205 15 1 0 -1.207980 -2.016934 -0.043098 16 1 0 -0.726824 -1.065744 1.346829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 H 1.074958 2.093028 0.000000 4 H 1.073334 2.091165 1.824829 0.000000 5 H 2.072939 1.077360 3.043186 2.415822 0.000000 6 C 2.506745 1.507892 2.768074 3.486709 2.195524 7 H 3.198719 2.130697 3.514119 4.101465 2.530029 8 H 2.637518 2.138930 2.451215 3.708382 3.073710 9 C 4.232165 3.712489 4.512751 4.773486 3.897300 10 C 3.712489 3.088355 3.842025 4.498737 3.531689 11 H 4.512750 3.842025 5.012941 4.919490 3.721874 12 H 4.773486 4.498737 4.919490 5.227865 4.758304 13 H 3.897300 3.531688 3.721874 4.758304 4.210089 14 C 3.577762 2.534026 3.882391 4.450969 2.850023 15 H 4.486280 3.452230 4.656058 5.425275 3.798140 16 H 3.925266 2.736564 4.472843 4.628186 2.619347 6 7 8 9 10 6 C 0.000000 7 H 1.086759 0.000000 8 H 1.084888 1.751621 0.000000 9 C 3.577762 4.486280 3.925266 0.000000 10 C 2.534027 3.452231 2.736565 1.315827 0.000000 11 H 3.882391 4.656059 4.472844 1.074958 2.093028 12 H 4.450970 5.425276 4.628187 1.073334 2.091165 13 H 2.850023 3.798141 2.619347 2.072939 1.077360 14 C 1.552489 2.159085 2.170580 2.506745 1.507892 15 H 2.159084 2.414424 2.517885 3.198719 2.130697 16 H 2.170579 2.517884 3.060125 2.637518 2.138929 11 12 13 14 15 11 H 0.000000 12 H 1.824830 0.000000 13 H 3.043186 2.415822 0.000000 14 C 2.768074 3.486709 2.195524 0.000000 15 H 3.514119 4.101466 2.530029 1.086759 0.000000 16 H 2.451215 3.708382 3.073709 1.084887 1.751619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155375 2.110371 -1.024996 2 6 0 -0.491669 1.463812 -0.079112 3 1 0 1.227714 2.185203 -1.029944 4 1 0 -0.358511 2.589230 -1.836575 5 1 0 -1.566962 1.405647 -0.111765 6 6 0 0.155375 0.760535 1.087281 7 1 0 -0.214637 1.187979 2.015413 8 1 0 1.229574 0.910626 1.063833 9 6 0 -0.155375 -2.110371 -1.024996 10 6 0 0.491669 -1.463812 -0.079112 11 1 0 -1.227714 -2.185203 -1.029944 12 1 0 0.358511 -2.589230 -1.836575 13 1 0 1.566962 -1.405647 -0.111765 14 6 0 -0.155375 -0.760535 1.087281 15 1 0 0.214637 -1.187979 2.015413 16 1 0 -1.229574 -0.910626 1.063833 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5330626 2.2746403 1.8233086 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2344405788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691579158 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47246 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19374 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35860 0.36337 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89773 0.93256 Alpha virt. eigenvalues -- 0.94329 0.95039 1.01877 1.02721 1.05434 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62995 1.66644 Alpha virt. eigenvalues -- 1.71655 1.77844 1.97616 2.18225 2.27655 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185865 0.548314 0.399826 0.396278 -0.040425 -0.078619 2 C 0.548314 5.267892 -0.054759 -0.051179 0.398271 0.268840 3 H 0.399826 -0.054759 0.471518 -0.021811 0.002328 -0.002003 4 H 0.396278 -0.051179 -0.021811 0.467698 -0.002170 0.002621 5 H -0.040425 0.398271 0.002328 -0.002170 0.462421 -0.041344 6 C -0.078619 0.268840 -0.002003 0.002621 -0.041344 5.459645 7 H 0.000914 -0.048456 0.000067 -0.000063 -0.000441 0.387636 8 H 0.001887 -0.049951 0.002350 0.000054 0.002264 0.391173 9 C -0.000012 0.000818 0.000002 0.000009 0.000025 0.000743 10 C 0.000818 0.001076 0.000060 0.000007 0.000144 -0.091706 11 H 0.000002 0.000060 0.000000 0.000000 0.000032 -0.000006 12 H 0.000009 0.000007 0.000000 0.000000 0.000000 -0.000071 13 H 0.000025 0.000144 0.000032 0.000000 0.000013 -0.000211 14 C 0.000743 -0.091706 -0.000006 -0.000071 -0.000211 0.246648 15 H -0.000048 0.003914 0.000000 0.000001 -0.000032 -0.044729 16 H 0.000117 -0.001501 0.000006 0.000000 0.001932 -0.041275 7 8 9 10 11 12 1 C 0.000914 0.001887 -0.000012 0.000818 0.000002 0.000009 2 C -0.048456 -0.049951 0.000818 0.001076 0.000060 0.000007 3 H 0.000067 0.002350 0.000002 0.000060 0.000000 0.000000 4 H -0.000063 0.000054 0.000009 0.000007 0.000000 0.000000 5 H -0.000441 0.002264 0.000025 0.000144 0.000032 0.000000 6 C 0.387636 0.391173 0.000743 -0.091706 -0.000006 -0.000071 7 H 0.504487 -0.023299 -0.000048 0.003914 0.000000 0.000001 8 H -0.023299 0.500307 0.000117 -0.001501 0.000006 0.000000 9 C -0.000048 0.000117 5.185865 0.548314 0.399826 0.396278 10 C 0.003914 -0.001501 0.548314 5.267892 -0.054759 -0.051179 11 H 0.000000 0.000006 0.399826 -0.054759 0.471518 -0.021811 12 H 0.000001 0.000000 0.396278 -0.051179 -0.021811 0.467698 13 H -0.000032 0.001932 -0.040425 0.398271 0.002328 -0.002170 14 C -0.044729 -0.041275 -0.078619 0.268840 -0.002003 0.002621 15 H -0.001539 -0.000989 0.000914 -0.048456 0.000067 -0.000063 16 H -0.000989 0.002894 0.001887 -0.049951 0.002350 0.000054 13 14 15 16 1 C 0.000025 0.000743 -0.000048 0.000117 2 C 0.000144 -0.091706 0.003914 -0.001501 3 H 0.000032 -0.000006 0.000000 0.000006 4 H 0.000000 -0.000071 0.000001 0.000000 5 H 0.000013 -0.000211 -0.000032 0.001932 6 C -0.000211 0.246648 -0.044729 -0.041275 7 H -0.000032 -0.044729 -0.001539 -0.000989 8 H 0.001932 -0.041275 -0.000989 0.002894 9 C -0.040425 -0.078619 0.000914 0.001887 10 C 0.398271 0.268840 -0.048456 -0.049951 11 H 0.002328 -0.002003 0.000067 0.002350 12 H -0.002170 0.002621 -0.000063 0.000054 13 H 0.462421 -0.041344 -0.000441 0.002264 14 C -0.041344 5.459645 0.387636 0.391173 15 H -0.000441 0.387636 0.504487 -0.023299 16 H 0.002264 0.391173 -0.023299 0.500307 Mulliken charges: 1 1 C -0.415694 2 C -0.191785 3 H 0.202392 4 H 0.208625 5 H 0.217193 6 C -0.457341 7 H 0.222578 8 H 0.214033 9 C -0.415694 10 C -0.191785 11 H 0.202392 12 H 0.208625 13 H 0.217193 14 C -0.457341 15 H 0.222578 16 H 0.214033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004677 2 C 0.025408 6 C -0.020731 9 C -0.004677 10 C 0.025408 14 C -0.020731 Electronic spatial extent (au): = 723.7241 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2694 YY= -41.9990 ZZ= -38.1964 XY= 0.2310 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5522 YY= -3.1774 ZZ= 0.6252 XY= 0.2310 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8848 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9472 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7118 XYZ= 0.0233 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.8633 YYYY= -688.3166 ZZZZ= -258.7845 XXXY= 7.9356 XXXZ= 0.0000 YYYX= 10.0506 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.6996 XXZZ= -61.1598 YYZZ= -133.5920 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.3564 N-N= 2.192344405788D+02 E-N=-9.767301388222D+02 KE= 2.312753264015D+02 Symmetry A KE= 1.166859370562D+02 Symmetry B KE= 1.145893893453D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027258 -0.000377671 -0.000027447 2 6 0.000154898 0.000369711 -0.000098934 3 1 0.000039337 -0.000076250 0.000340062 4 1 0.000012342 -0.000007889 -0.000029011 5 1 -0.000028123 0.000063928 -0.000328696 6 6 0.000016894 -0.000000098 0.000031320 7 1 -0.000015086 0.000029867 0.000000367 8 1 0.000009031 -0.000001761 0.000040068 9 6 -0.000027833 -0.000377630 0.000027434 10 6 -0.000154335 0.000369944 0.000098946 11 1 -0.000039453 -0.000076179 -0.000340065 12 1 -0.000012354 -0.000007872 0.000029010 13 1 0.000028220 0.000063874 0.000328698 14 6 -0.000016894 -0.000000071 -0.000031320 15 1 0.000015131 0.000029844 -0.000000366 16 1 -0.000009034 -0.000001746 -0.000040068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377671 RMS 0.000152159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000771315 RMS 0.000213563 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12731 0.12731 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27441 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.21465348D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02646542 RMS(Int)= 0.00022524 Iteration 2 RMS(Cart)= 0.00032985 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 4.05D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R2 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R3 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R4 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R5 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R6 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R7 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R8 2.93378 0.00023 0.00000 0.00083 0.00083 2.93461 R9 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R10 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R11 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R12 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R13 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R14 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R15 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 A1 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A2 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A3 2.02982 0.00002 0.00000 0.00013 0.00013 2.02994 A4 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A5 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A6 2.01147 0.00009 0.00000 0.00053 0.00053 2.01199 A7 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A8 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A9 1.95095 0.00077 0.00000 0.00385 0.00385 1.95480 A10 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A11 1.89358 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A12 1.91106 -0.00008 0.00000 0.00072 0.00072 1.91178 A13 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A14 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A15 2.02982 0.00002 0.00000 0.00013 0.00013 2.02994 A16 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A17 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A18 2.01147 0.00009 0.00000 0.00053 0.00053 2.01199 A19 1.95095 0.00077 0.00000 0.00385 0.00385 1.95480 A20 1.89358 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A21 1.91106 -0.00008 0.00000 0.00072 0.00072 1.91178 A22 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A23 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A24 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 D1 -3.13519 -0.00010 0.00000 -0.00468 -0.00468 -3.13987 D2 -0.00175 0.00001 0.00000 0.00188 0.00187 0.00012 D3 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D4 3.13574 0.00007 0.00000 0.00372 0.00372 3.13946 D5 2.11198 -0.00022 0.00000 -0.02263 -0.02263 2.08935 D6 0.05388 -0.00006 0.00000 -0.02078 -0.02078 0.03310 D7 -2.07424 -0.00027 0.00000 -0.02383 -0.02383 -2.09808 D8 -1.03744 -0.00011 0.00000 -0.01634 -0.01634 -1.05378 D9 -3.09554 0.00005 0.00000 -0.01449 -0.01449 -3.11003 D10 1.05952 -0.00016 0.00000 -0.01754 -0.01754 1.04198 D11 1.17259 -0.00001 0.00000 -0.01507 -0.01507 1.15752 D12 -3.00508 0.00003 0.00000 -0.01551 -0.01551 -3.02059 D13 -0.96157 -0.00009 0.00000 -0.01728 -0.01728 -0.97885 D14 -3.00508 0.00003 0.00000 -0.01551 -0.01551 -3.02059 D15 -0.89955 0.00006 0.00000 -0.01595 -0.01595 -0.91550 D16 1.14395 -0.00006 0.00000 -0.01772 -0.01772 1.12623 D17 -0.96157 -0.00009 0.00000 -0.01728 -0.01728 -0.97885 D18 1.14395 -0.00006 0.00000 -0.01772 -0.01772 1.12623 D19 -3.09573 -0.00018 0.00000 -0.01948 -0.01948 -3.11522 D20 -3.13519 -0.00010 0.00000 -0.00468 -0.00468 -3.13987 D21 -0.00175 0.00001 0.00000 0.00188 0.00187 0.00012 D22 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D23 3.13574 0.00007 0.00000 0.00372 0.00372 3.13946 D24 -2.07424 -0.00027 0.00000 -0.02383 -0.02383 -2.09808 D25 2.11198 -0.00022 0.00000 -0.02263 -0.02263 2.08935 D26 0.05388 -0.00006 0.00000 -0.02078 -0.02078 0.03310 D27 1.05952 -0.00016 0.00000 -0.01754 -0.01754 1.04198 D28 -1.03744 -0.00011 0.00000 -0.01634 -0.01634 -1.05378 D29 -3.09554 0.00005 0.00000 -0.01449 -0.01449 -3.11003 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082450 0.001800 NO RMS Displacement 0.026403 0.001200 NO Predicted change in Energy=-2.626881D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.091313 1.010510 -0.468178 2 6 0 1.519919 0.085682 0.272492 3 1 0 2.032197 0.994201 -1.540890 4 1 0 2.640610 1.824199 -0.034365 5 1 0 1.599825 0.136728 1.345192 6 6 0 0.730995 -1.084141 -0.259511 7 1 0 1.205206 -2.009727 0.055694 8 1 0 0.731287 -1.070640 -1.344254 9 6 0 -2.089772 1.013678 0.468213 10 6 0 -1.519787 0.088006 -0.272489 11 1 0 -2.030681 0.997243 1.540924 12 1 0 -2.637829 1.828217 0.034428 13 1 0 -1.599615 0.139210 -1.345187 14 6 0 -0.732645 -1.083035 0.259474 15 1 0 -1.208266 -2.007887 -0.055762 16 1 0 -0.732918 -1.069570 1.344218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315443 0.000000 3 H 1.074464 2.091935 0.000000 4 H 1.073317 2.091065 1.824467 0.000000 5 H 2.072044 1.076882 3.041657 2.415361 0.000000 6 C 2.506306 1.507950 2.766689 3.486511 2.195554 7 H 3.190840 2.129973 3.500940 4.094812 2.534916 8 H 2.635975 2.138431 2.448387 3.706941 3.073307 9 C 4.284660 3.732205 4.585576 4.825561 3.892462 10 C 3.732205 3.088174 3.878998 4.514418 3.514433 11 H 4.585576 3.878998 5.099467 4.998635 3.736224 12 H 4.825561 4.514418 4.998635 5.278889 4.747310 13 H 3.892462 3.514433 3.736224 4.747310 4.180258 14 C 3.589868 2.537738 3.898792 4.462869 2.847283 15 H 4.490883 3.454529 4.660337 5.431315 3.800976 16 H 3.948138 2.749268 4.497651 4.653502 2.626184 6 7 8 9 10 6 C 0.000000 7 H 1.086711 0.000000 8 H 1.084828 1.751096 0.000000 9 C 3.589868 4.490883 3.948138 0.000000 10 C 2.537738 3.454529 2.749268 1.315443 0.000000 11 H 3.898792 4.660337 4.497651 1.074464 2.091935 12 H 4.462869 5.431315 4.653502 1.073317 2.091065 13 H 2.847283 3.800976 2.626184 2.072044 1.076882 14 C 1.552929 2.157673 2.171451 2.506306 1.507950 15 H 2.157673 2.416045 2.510082 3.190840 2.129973 16 H 2.171451 2.510082 3.061337 2.635975 2.138431 11 12 13 14 15 11 H 0.000000 12 H 1.824467 0.000000 13 H 3.041657 2.415361 0.000000 14 C 2.766689 3.486511 2.195554 0.000000 15 H 3.500940 4.094812 2.534916 1.086711 0.000000 16 H 2.448387 3.706941 3.073307 1.084828 1.751096 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145378 2.137392 -1.013265 2 6 0 -0.500078 1.460865 -0.088014 3 1 0 1.214628 2.241834 -0.996893 4 1 0 -0.366693 2.613848 -1.827379 5 1 0 -1.572468 1.376948 -0.139139 6 6 0 0.145378 0.762733 1.082418 7 1 0 -0.238290 1.184287 2.007638 8 1 0 1.217505 0.927700 1.068935 9 6 0 -0.145378 -2.137392 -1.013265 10 6 0 0.500078 -1.460865 -0.088014 11 1 0 -1.214628 -2.241834 -0.996893 12 1 0 0.366693 -2.613848 -1.827379 13 1 0 1.572468 -1.376948 -0.139139 14 6 0 -0.145378 -0.762733 1.082418 15 1 0 0.238290 -1.184287 2.007638 16 1 0 -1.217505 -0.927700 1.068935 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5986097 2.2415821 1.8082877 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0083916560 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\IRC\ams_ts_chair_hf321g_irc_lastmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 -0.003799 Ang= -0.44 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691618685 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224332 -0.000047143 -0.000103630 2 6 -0.000057943 -0.000114956 0.000127431 3 1 -0.000064503 0.000068198 -0.000060659 4 1 0.000017688 -0.000027954 -0.000005448 5 1 -0.000208422 0.000138905 0.000027406 6 6 -0.000301129 0.000002399 0.000120227 7 1 0.000057664 -0.000066640 -0.000016993 8 1 -0.000114583 0.000047529 -0.000024281 9 6 -0.000224404 -0.000046805 0.000103629 10 6 0.000057768 -0.000115040 -0.000127435 11 1 0.000064607 0.000068098 0.000060662 12 1 -0.000017731 -0.000027927 0.000005447 13 1 0.000208633 0.000138588 -0.000027401 14 6 0.000301132 0.000001945 -0.000120227 15 1 -0.000057765 -0.000066552 0.000016990 16 1 0.000114655 0.000047354 0.000024283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301132 RMS 0.000112244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442606 RMS 0.000085149 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.95D-05 DEPred=-2.63D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.55D-02 DXNew= 5.0454D-01 2.5647D-01 Trust test= 1.50D+00 RLast= 8.55D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09218 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23477 0.29575 0.31563 0.31626 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36420 0.36610 0.36811 0.36812 0.38611 Eigenvalues --- 0.62983 0.65779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.80498096D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04654 -1.04654 Iteration 1 RMS(Cart)= 0.05548002 RMS(Int)= 0.00120204 Iteration 2 RMS(Cart)= 0.00164898 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 ClnCor: largest displacement from symmetrization is 1.63D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R2 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R3 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R4 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03432 R5 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R6 2.05359 0.00008 -0.00010 0.00046 0.00037 2.05395 R7 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R8 2.93461 -0.00044 0.00087 -0.00344 -0.00257 2.93204 R9 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R10 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R11 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R12 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03432 R13 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R14 2.05359 0.00008 -0.00010 0.00046 0.00037 2.05395 R15 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 A1 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A2 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A3 2.02994 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A4 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A5 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A6 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A7 1.90722 0.00003 -0.00106 0.00120 0.00014 1.90737 A8 1.92088 -0.00002 -0.00073 -0.00038 -0.00112 1.91976 A9 1.95480 0.00003 0.00403 -0.00044 0.00358 1.95839 A10 1.87603 0.00002 -0.00071 0.00062 -0.00009 1.87594 A11 1.89120 -0.00005 -0.00249 -0.00015 -0.00263 1.88857 A12 1.91178 -0.00002 0.00075 -0.00080 -0.00005 1.91173 A13 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A14 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A15 2.02994 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A16 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A17 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A18 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A19 1.95480 0.00003 0.00403 -0.00044 0.00358 1.95839 A20 1.89120 -0.00005 -0.00249 -0.00015 -0.00263 1.88857 A21 1.91178 -0.00002 0.00075 -0.00080 -0.00005 1.91173 A22 1.90722 0.00003 -0.00106 0.00120 0.00014 1.90737 A23 1.92088 -0.00002 -0.00073 -0.00038 -0.00112 1.91976 A24 1.87603 0.00002 -0.00071 0.00062 -0.00009 1.87594 D1 -3.13987 0.00009 -0.00490 0.00684 0.00194 -3.13793 D2 0.00012 0.00007 0.00196 0.00344 0.00540 0.00552 D3 -0.00053 0.00004 -0.00297 0.00329 0.00032 -0.00021 D4 3.13946 0.00002 0.00389 -0.00011 0.00378 -3.13994 D5 2.08935 -0.00008 -0.02369 -0.02641 -0.05010 2.03925 D6 0.03310 -0.00011 -0.02175 -0.02766 -0.04941 -0.01631 D7 -2.09808 -0.00009 -0.02494 -0.02607 -0.05101 -2.14909 D8 -1.05378 -0.00009 -0.01710 -0.02967 -0.04677 -1.10055 D9 -3.11003 -0.00013 -0.01516 -0.03093 -0.04609 3.12707 D10 1.04198 -0.00011 -0.01836 -0.02933 -0.04769 0.99429 D11 1.15752 -0.00006 -0.01577 -0.02518 -0.04094 1.11657 D12 -3.02059 -0.00003 -0.01623 -0.02405 -0.04028 -3.06087 D13 -0.97885 -0.00004 -0.01808 -0.02383 -0.04191 -1.02076 D14 -3.02059 -0.00003 -0.01623 -0.02405 -0.04028 -3.06087 D15 -0.91550 0.00000 -0.01670 -0.02292 -0.03962 -0.95513 D16 1.12623 -0.00001 -0.01854 -0.02270 -0.04125 1.08498 D17 -0.97885 -0.00004 -0.01808 -0.02383 -0.04191 -1.02076 D18 1.12623 -0.00001 -0.01854 -0.02270 -0.04125 1.08498 D19 -3.11522 -0.00002 -0.02039 -0.02248 -0.04287 3.12510 D20 -3.13987 0.00009 -0.00490 0.00684 0.00194 -3.13793 D21 0.00012 0.00007 0.00196 0.00344 0.00540 0.00552 D22 -0.00053 0.00004 -0.00297 0.00329 0.00032 -0.00021 D23 3.13946 0.00002 0.00389 -0.00011 0.00378 -3.13994 D24 -2.09808 -0.00009 -0.02494 -0.02607 -0.05101 -2.14909 D25 2.08935 -0.00008 -0.02369 -0.02641 -0.05010 2.03925 D26 0.03310 -0.00011 -0.02175 -0.02766 -0.04941 -0.01631 D27 1.04198 -0.00011 -0.01836 -0.02933 -0.04769 0.99429 D28 -1.05378 -0.00009 -0.01710 -0.02967 -0.04677 -1.10055 D29 -3.11003 -0.00013 -0.01516 -0.03093 -0.04609 3.12707 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.158583 0.001800 NO RMS Displacement 0.055208 0.001200 NO Predicted change in Energy=-3.693599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.131227 0.988353 -0.497417 2 6 0 1.513501 0.107599 0.259519 3 1 0 2.116009 0.923883 -1.569588 4 1 0 2.675355 1.813044 -0.078256 5 1 0 1.548405 0.207157 1.330855 6 6 0 0.732433 -1.075850 -0.253362 7 1 0 1.207694 -1.993188 0.084250 8 1 0 0.741410 -1.084271 -1.338143 9 6 0 -2.129720 0.991581 0.497451 10 6 0 -1.513336 0.109913 -0.259515 11 1 0 -2.114600 0.927051 1.569620 12 1 0 -2.672591 1.817114 0.078317 13 1 0 -1.548088 0.209561 -1.330847 14 6 0 -0.734071 -1.074742 0.253325 15 1 0 -1.210729 -1.991343 -0.084318 16 1 0 -0.743061 -1.083186 1.338106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315395 0.000000 3 H 1.074216 2.091642 0.000000 4 H 1.073260 2.091061 1.824157 0.000000 5 H 2.071841 1.076518 3.041125 2.415467 0.000000 6 C 2.505419 1.507868 2.765080 3.485874 2.195828 7 H 3.175033 2.130151 3.474121 4.082626 2.551789 8 H 2.633283 2.137569 2.444539 3.704307 3.072877 9 C 4.375550 3.756474 4.722652 4.908664 3.852075 10 C 3.756474 3.071017 3.943474 4.525334 3.451519 11 H 4.722652 3.943474 5.268082 5.142387 3.740703 12 H 4.908664 4.525334 5.142387 5.350240 4.688029 13 H 3.852075 3.451519 3.740703 4.688029 4.083250 14 C 3.609696 2.539596 3.929436 4.480339 2.830906 15 H 4.496433 3.456184 4.666021 5.438294 3.801175 16 H 3.990232 2.770089 4.545030 4.698915 2.629801 6 7 8 9 10 6 C 0.000000 7 H 1.086906 0.000000 8 H 1.084851 1.751214 0.000000 9 C 3.609696 4.496433 3.990232 0.000000 10 C 2.539596 3.456184 2.770089 1.315395 0.000000 11 H 3.929436 4.666021 4.545030 1.074216 2.091642 12 H 4.480339 5.438294 4.698915 1.073260 2.091061 13 H 2.830906 3.801175 2.629801 2.071841 1.076518 14 C 1.551569 2.154665 2.170232 2.505419 1.507868 15 H 2.154665 2.424291 2.491125 3.175033 2.130151 16 H 2.170232 2.491125 3.060387 2.633283 2.137569 11 12 13 14 15 11 H 0.000000 12 H 1.824157 0.000000 13 H 3.041125 2.415467 0.000000 14 C 2.765080 3.485874 2.195828 0.000000 15 H 3.474121 4.082626 2.551789 1.086906 0.000000 16 H 2.444539 3.704307 3.072877 1.084851 1.751214 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123378 2.184293 -0.989381 2 6 0 -0.516090 1.446180 -0.108170 3 1 0 1.182163 2.353861 -0.924882 4 1 0 -0.383047 2.647554 -1.814494 5 1 0 -1.577435 1.296121 -0.207773 6 6 0 0.123378 0.765911 1.075882 7 1 0 -0.291120 1.176667 1.992852 8 1 0 1.190429 0.961441 1.084315 9 6 0 -0.123378 -2.184293 -0.989381 10 6 0 0.516090 -1.446180 -0.108170 11 1 0 -1.182163 -2.353861 -0.924882 12 1 0 0.383047 -2.647554 -1.814494 13 1 0 1.577435 -1.296121 -0.207773 14 6 0 -0.123378 -0.765911 1.075882 15 1 0 0.291120 -1.176667 1.992852 16 1 0 -1.190429 -0.961441 1.084315 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224464 2.1935227 1.7868467 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7656058235 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\IRC\ams_ts_chair_hf321g_irc_lastmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 -0.008219 Ang= -0.94 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691659032 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082349 0.000239791 -0.000002999 2 6 -0.000169305 -0.000180509 0.000190375 3 1 0.000015734 0.000020955 -0.000288952 4 1 0.000050315 -0.000026965 0.000027399 5 1 -0.000112160 0.000087281 0.000238322 6 6 -0.000288568 -0.000157848 -0.000044043 7 1 0.000168303 -0.000021292 -0.000145009 8 1 -0.000026985 0.000038803 -0.000059869 9 6 -0.000081984 0.000239916 0.000003007 10 6 0.000169030 -0.000180761 -0.000190381 11 1 -0.000015702 0.000020969 0.000288953 12 1 -0.000050356 -0.000026888 -0.000027400 13 1 0.000112293 0.000087118 -0.000238319 14 6 0.000288327 -0.000158289 0.000044038 15 1 -0.000168335 -0.000021040 0.000145009 16 1 0.000027044 0.000038760 0.000059870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288953 RMS 0.000143283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545116 RMS 0.000156570 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.03D-05 DEPred=-3.69D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 5.0454D-01 6.2695D-01 Trust test= 1.09D+00 RLast= 2.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01864 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04284 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24962 0.29944 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36430 0.36610 0.36812 0.36813 0.40106 Eigenvalues --- 0.62983 0.67094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.98734077D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14549 -0.37645 0.23096 Iteration 1 RMS(Cart)= 0.00839748 RMS(Int)= 0.00001876 Iteration 2 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 ClnCor: largest displacement from symmetrization is 3.04D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R2 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R3 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R4 2.03432 0.00024 0.00011 0.00031 0.00041 2.03474 R5 2.84946 0.00010 -0.00005 0.00043 0.00039 2.84985 R6 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R7 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R8 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R9 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R10 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R11 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R12 2.03432 0.00024 0.00011 0.00031 0.00041 2.03474 R13 2.84946 0.00010 -0.00005 0.00043 0.00039 2.84985 R14 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R15 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 A1 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A2 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A3 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A4 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A5 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A6 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A7 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A8 1.91976 0.00018 0.00000 -0.00001 -0.00001 1.91975 A9 1.95839 -0.00055 -0.00037 -0.00115 -0.00151 1.95687 A10 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A11 1.88857 0.00030 0.00017 0.00151 0.00167 1.89024 A12 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A13 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A14 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A15 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A16 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A17 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A18 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A19 1.95839 -0.00055 -0.00037 -0.00115 -0.00151 1.95687 A20 1.88857 0.00030 0.00017 0.00151 0.00167 1.89024 A21 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A22 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A23 1.91976 0.00018 0.00000 -0.00001 -0.00001 1.91975 A24 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 D1 -3.13793 0.00002 0.00136 -0.00181 -0.00045 -3.13837 D2 0.00552 -0.00001 0.00035 -0.00077 -0.00042 0.00511 D3 -0.00021 0.00007 0.00070 0.00114 0.00184 0.00164 D4 -3.13994 0.00003 -0.00031 0.00218 0.00187 -3.13807 D5 2.03925 -0.00004 -0.00206 -0.01073 -0.01279 2.02646 D6 -0.01631 -0.00005 -0.00239 -0.00985 -0.01224 -0.02855 D7 -2.14909 0.00004 -0.00192 -0.00981 -0.01172 -2.16081 D8 -1.10055 -0.00008 -0.00303 -0.00973 -0.01276 -1.11331 D9 3.12707 -0.00009 -0.00336 -0.00885 -0.01221 3.11485 D10 0.99429 0.00001 -0.00289 -0.00881 -0.01169 0.98260 D11 1.11657 0.00001 -0.00248 0.00794 0.00546 1.12204 D12 -3.06087 -0.00003 -0.00228 0.00780 0.00552 -3.05535 D13 -1.02076 0.00007 -0.00211 0.00832 0.00621 -1.01455 D14 -3.06087 -0.00003 -0.00228 0.00780 0.00552 -3.05535 D15 -0.95513 -0.00007 -0.00208 0.00766 0.00558 -0.94955 D16 1.08498 0.00003 -0.00191 0.00817 0.00627 1.09125 D17 -1.02076 0.00007 -0.00211 0.00832 0.00621 -1.01455 D18 1.08498 0.00003 -0.00191 0.00817 0.00627 1.09125 D19 3.12510 0.00013 -0.00174 0.00869 0.00695 3.13205 D20 -3.13793 0.00002 0.00136 -0.00181 -0.00045 -3.13837 D21 0.00552 -0.00001 0.00035 -0.00077 -0.00042 0.00511 D22 -0.00021 0.00007 0.00070 0.00114 0.00184 0.00164 D23 -3.13994 0.00003 -0.00031 0.00218 0.00187 -3.13807 D24 -2.14909 0.00004 -0.00192 -0.00981 -0.01172 -2.16081 D25 2.03925 -0.00004 -0.00206 -0.01073 -0.01279 2.02646 D26 -0.01631 -0.00005 -0.00239 -0.00985 -0.01224 -0.02855 D27 0.99429 0.00001 -0.00289 -0.00881 -0.01169 0.98260 D28 -1.10055 -0.00008 -0.00303 -0.00973 -0.01276 -1.11331 D29 3.12707 -0.00009 -0.00336 -0.00885 -0.01221 3.11485 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027283 0.001800 NO RMS Displacement 0.008403 0.001200 NO Predicted change in Energy=-4.911685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.139193 0.984987 -0.498690 2 6 0 1.513750 0.108744 0.257511 3 1 0 2.130436 0.917236 -1.571013 4 1 0 2.685282 1.807961 -0.078654 5 1 0 1.542855 0.211553 1.328934 6 6 0 0.731219 -1.073569 -0.256364 7 1 0 1.208604 -1.991770 0.076047 8 1 0 0.736114 -1.078431 -1.341269 9 6 0 -2.137691 0.988227 0.498724 10 6 0 -1.513583 0.111058 -0.257507 11 1 0 -2.129037 0.920426 1.571044 12 1 0 -2.682526 1.812046 0.078716 13 1 0 -1.542531 0.213948 -1.328926 14 6 0 -0.732853 -1.072462 0.256327 15 1 0 -1.211637 -1.989924 -0.076114 16 1 0 -0.737756 -1.077354 1.341232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315607 0.000000 3 H 1.074497 2.092238 0.000000 4 H 1.073280 2.091132 1.824385 0.000000 5 H 2.072203 1.076738 3.041863 2.415567 0.000000 6 C 2.505746 1.508073 2.765758 3.486138 2.196237 7 H 3.171340 2.130305 3.467693 4.079518 2.556576 8 H 2.633679 2.137802 2.445323 3.704688 3.073251 9 C 4.391649 3.763601 4.744024 4.926094 3.852128 10 C 3.763601 3.070829 3.956526 4.532321 3.445098 11 H 4.744024 3.956526 5.292981 5.165936 3.747520 12 H 4.926094 4.532321 5.165936 5.370116 4.688119 13 H 3.852128 3.445098 3.747520 4.688119 4.072325 14 C 3.612728 2.538203 3.936559 4.482488 2.824540 15 H 4.500748 3.455929 4.675014 5.441499 3.795772 16 H 3.989411 2.765964 4.548196 4.696627 2.619660 6 7 8 9 10 6 C 0.000000 7 H 1.086963 0.000000 8 H 1.084927 1.751062 0.000000 9 C 3.612728 4.500748 3.989411 0.000000 10 C 2.538203 3.455929 2.765964 1.315607 0.000000 11 H 3.936559 4.675014 4.548196 1.074497 2.092238 12 H 4.482488 5.441499 4.696627 1.073280 2.091132 13 H 2.824540 3.795772 2.619660 2.072203 1.076738 14 C 1.551245 2.155664 2.170302 2.505746 1.508073 15 H 2.155664 2.425021 2.495029 3.171340 2.130305 16 H 2.170302 2.495029 3.060736 2.633679 2.137802 11 12 13 14 15 11 H 0.000000 12 H 1.824385 0.000000 13 H 3.041863 2.415567 0.000000 14 C 2.765758 3.486138 2.196237 0.000000 15 H 3.467693 4.079518 2.556576 1.086963 0.000000 16 H 2.445323 3.704688 3.073251 1.084927 1.751062 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128305 2.192073 -0.986007 2 6 0 -0.510825 1.447949 -0.109301 3 1 0 1.186529 2.365600 -0.918231 4 1 0 -0.378248 2.658282 -1.809404 5 1 0 -1.571612 1.294601 -0.212151 6 6 0 0.128305 0.764937 1.073616 7 1 0 -0.280483 1.179623 1.991448 8 1 0 1.196619 0.954006 1.078493 9 6 0 -0.128305 -2.192073 -0.986007 10 6 0 0.510825 -1.447949 -0.109301 11 1 0 -1.186529 -2.365600 -0.918231 12 1 0 0.378248 -2.658282 -1.809404 13 1 0 1.571612 -1.294601 -0.212151 14 6 0 -0.128305 -0.764937 1.073616 15 1 0 0.280483 -1.179623 1.991448 16 1 0 -1.196619 -0.954006 1.078493 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477874 2.1837435 1.7825013 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7039039908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\IRC\ams_ts_chair_hf321g_irc_lastmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001309 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691665676 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118725 0.000005709 0.000014639 2 6 -0.000033790 0.000024253 0.000008619 3 1 -0.000047799 0.000042430 -0.000073396 4 1 -0.000019685 0.000013455 0.000007829 5 1 -0.000070947 0.000028531 0.000064557 6 6 -0.000180430 -0.000139917 0.000090062 7 1 0.000072675 0.000001324 -0.000049017 8 1 -0.000035466 0.000024365 -0.000001915 9 6 -0.000118716 0.000005890 -0.000014639 10 6 0.000033827 0.000024202 -0.000008618 11 1 0.000047864 0.000042354 0.000073397 12 1 0.000019705 0.000013425 -0.000007829 13 1 0.000070991 0.000028425 -0.000064556 14 6 0.000180216 -0.000140188 -0.000090067 15 1 -0.000072673 0.000001433 0.000049017 16 1 0.000035503 0.000024311 0.000001916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180430 RMS 0.000066473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266108 RMS 0.000072948 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.64D-06 DEPred=-4.91D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 8.4853D-01 1.3920D-01 Trust test= 1.35D+00 RLast= 4.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12673 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21306 0.21965 Eigenvalues --- 0.22000 0.22618 0.28736 0.31563 0.31581 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37790 Eigenvalues --- 0.62983 0.65036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.57135155D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13741 0.00466 -0.47909 0.33702 Iteration 1 RMS(Cart)= 0.00229466 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 ClnCor: largest displacement from symmetrization is 1.43D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R2 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R3 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R4 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R5 2.84985 0.00007 -0.00001 0.00037 0.00036 2.85021 R6 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R7 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R8 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R9 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R10 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R11 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R12 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R13 2.84985 0.00007 -0.00001 0.00037 0.00036 2.85021 R14 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R15 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 A1 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A2 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A3 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A4 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08918 A5 2.18095 0.00005 -0.00010 0.00039 0.00029 2.18124 A6 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A7 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A8 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A9 1.95687 -0.00027 -0.00100 -0.00035 -0.00134 1.95553 A10 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A11 1.89024 0.00015 0.00066 0.00095 0.00161 1.89185 A12 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A13 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A14 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A15 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A16 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08918 A17 2.18095 0.00005 -0.00010 0.00039 0.00029 2.18124 A18 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A19 1.95687 -0.00027 -0.00100 -0.00035 -0.00134 1.95553 A20 1.89024 0.00015 0.00066 0.00095 0.00161 1.89185 A21 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A22 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A23 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A24 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 D1 -3.13837 0.00007 0.00179 0.00009 0.00188 -3.13650 D2 0.00511 0.00004 0.00008 0.00064 0.00072 0.00582 D3 0.00164 0.00000 0.00126 -0.00110 0.00016 0.00179 D4 -3.13807 -0.00004 -0.00046 -0.00055 -0.00100 -3.13907 D5 2.02646 0.00000 -0.00125 -0.00155 -0.00280 2.02366 D6 -0.02855 -0.00003 -0.00170 -0.00109 -0.00279 -0.03134 D7 -2.16081 0.00006 -0.00083 -0.00061 -0.00144 -2.16225 D8 -1.11331 -0.00003 -0.00289 -0.00103 -0.00392 -1.11723 D9 3.11485 -0.00006 -0.00334 -0.00056 -0.00391 3.11095 D10 0.98260 0.00003 -0.00247 -0.00008 -0.00255 0.98004 D11 1.12204 -0.00004 0.00001 -0.00151 -0.00150 1.12054 D12 -3.05535 -0.00004 0.00026 -0.00115 -0.00089 -3.05624 D13 -1.01455 0.00001 0.00072 -0.00086 -0.00014 -1.01469 D14 -3.05535 -0.00004 0.00026 -0.00115 -0.00089 -3.05624 D15 -0.94955 -0.00004 0.00051 -0.00079 -0.00028 -0.94983 D16 1.09125 0.00002 0.00097 -0.00050 0.00047 1.09173 D17 -1.01455 0.00001 0.00072 -0.00086 -0.00014 -1.01469 D18 1.09125 0.00002 0.00097 -0.00050 0.00047 1.09173 D19 3.13205 0.00007 0.00143 -0.00021 0.00123 3.13328 D20 -3.13837 0.00007 0.00179 0.00009 0.00188 -3.13650 D21 0.00511 0.00004 0.00008 0.00064 0.00072 0.00582 D22 0.00164 0.00000 0.00126 -0.00110 0.00016 0.00179 D23 -3.13807 -0.00004 -0.00046 -0.00055 -0.00100 -3.13907 D24 -2.16081 0.00006 -0.00083 -0.00061 -0.00144 -2.16225 D25 2.02646 0.00000 -0.00125 -0.00155 -0.00280 2.02366 D26 -0.02855 -0.00003 -0.00170 -0.00109 -0.00279 -0.03134 D27 0.98260 0.00003 -0.00247 -0.00008 -0.00255 0.98004 D28 -1.11331 -0.00003 -0.00289 -0.00103 -0.00392 -1.11723 D29 3.11485 -0.00006 -0.00334 -0.00056 -0.00391 3.11095 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008495 0.001800 NO RMS Displacement 0.002296 0.001200 NO Predicted change in Energy=-1.340002D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137800 0.985008 -0.498873 2 6 0 1.511886 0.108827 0.257117 3 1 0 2.130296 0.916810 -1.571274 4 1 0 2.681760 1.809280 -0.078592 5 1 0 1.538362 0.213210 1.328545 6 6 0 0.730958 -1.074841 -0.256640 7 1 0 1.210024 -1.992498 0.074893 8 1 0 0.735146 -1.079077 -1.341555 9 6 0 -2.136298 0.988246 0.498907 10 6 0 -1.511719 0.111138 -0.257113 11 1 0 -2.128897 0.920000 1.571306 12 1 0 -2.679002 1.813360 0.078654 13 1 0 -1.538036 0.215598 -1.328537 14 6 0 -0.732595 -1.073735 0.256603 15 1 0 -1.213058 -1.990650 -0.074960 16 1 0 -0.736789 -1.078002 1.341519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315668 0.000000 3 H 1.074594 2.092434 0.000000 4 H 1.073291 2.091135 1.824477 0.000000 5 H 2.072306 1.076826 3.042103 2.415540 0.000000 6 C 2.506164 1.508266 2.766421 3.486472 2.196313 7 H 3.171044 2.130703 3.467108 4.079593 2.558242 8 H 2.634008 2.137801 2.445972 3.704995 3.073206 9 C 4.389019 3.760464 4.742845 4.921512 3.846050 10 C 3.760464 3.067023 3.954795 4.527784 3.439146 11 H 4.742845 3.954795 5.293066 5.162888 3.742630 12 H 4.921512 4.527784 5.162888 5.363069 4.680690 13 H 3.846050 3.439146 3.742630 4.680690 4.065011 14 C 3.612248 2.536956 3.936947 4.481289 2.821796 15 H 4.501388 3.455923 4.676569 5.441424 3.794357 16 H 3.988272 2.764242 4.547946 4.694634 2.616049 6 7 8 9 10 6 C 0.000000 7 H 1.086974 0.000000 8 H 1.084932 1.751049 0.000000 9 C 3.612248 4.501388 3.988272 0.000000 10 C 2.536956 3.455923 2.764242 1.315668 0.000000 11 H 3.936947 4.676569 4.547946 1.074594 2.092434 12 H 4.481289 5.441424 4.694634 1.073291 2.091135 13 H 2.821796 3.794357 2.616049 2.072306 1.076826 14 C 1.550937 2.156598 2.169885 2.506164 1.508266 15 H 2.156598 2.427713 2.496143 3.171044 2.130703 16 H 2.169885 2.496143 3.060307 2.634008 2.137801 11 12 13 14 15 11 H 0.000000 12 H 1.824477 0.000000 13 H 3.042103 2.415540 0.000000 14 C 2.766421 3.486472 2.196313 0.000000 15 H 3.467108 4.079593 2.558242 1.086974 0.000000 16 H 2.445972 3.704995 3.073206 1.084932 1.751049 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128567 2.190740 -0.986282 2 6 0 -0.510222 1.446143 -0.109637 3 1 0 1.186643 2.365590 -0.918060 4 1 0 -0.377899 2.654773 -1.810975 5 1 0 -1.570557 1.290128 -0.214059 6 6 0 0.128567 0.764736 1.074634 7 1 0 -0.279670 1.181199 1.991920 8 1 0 1.196998 0.953187 1.078885 9 6 0 -0.128567 -2.190740 -0.986282 10 6 0 0.510222 -1.446143 -0.109637 11 1 0 -1.186643 -2.365590 -0.918060 12 1 0 0.377899 -2.654773 -1.810975 13 1 0 1.570557 -1.290128 -0.214059 14 6 0 -0.128567 -0.764736 1.074634 15 1 0 0.279670 -1.181199 1.991920 16 1 0 -1.196998 -0.953187 1.078885 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429852 2.1870215 1.7840736 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7375641660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\IRC\ams_ts_chair_hf321g_irc_lastmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691666994 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026264 0.000001843 -0.000005441 2 6 0.000021333 0.000030381 0.000009462 3 1 0.000009110 -0.000002202 0.000002231 4 1 0.000004052 -0.000010653 0.000000980 5 1 -0.000006376 -0.000008944 0.000002282 6 6 -0.000047301 -0.000021588 -0.000011063 7 1 -0.000013993 0.000013061 0.000009965 8 1 -0.000002199 -0.000001851 -0.000010912 9 6 0.000026267 0.000001802 0.000005441 10 6 -0.000021287 0.000030414 -0.000009461 11 1 -0.000009114 -0.000002188 -0.000002231 12 1 -0.000004068 -0.000010647 -0.000000980 13 1 0.000006362 -0.000008954 -0.000002282 14 6 0.000047268 -0.000021661 0.000011062 15 1 0.000014013 0.000013040 -0.000009964 16 1 0.000002196 -0.000001855 0.000010912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047301 RMS 0.000015757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057340 RMS 0.000010062 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.32D-06 DEPred=-1.34D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.4984D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00308 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03545 0.04125 Eigenvalues --- 0.04666 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12633 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19916 0.21963 Eigenvalues --- 0.22000 0.22428 0.27939 0.31563 0.31573 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37555 Eigenvalues --- 0.62983 0.65041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.67365159D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88859 0.14271 -0.00113 -0.07213 0.04196 Iteration 1 RMS(Cart)= 0.00081610 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 1.77D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R2 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R3 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R4 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R5 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R6 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R7 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R8 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R9 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R10 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R11 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R12 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R13 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R14 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R15 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 A1 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A2 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A3 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A4 2.08918 0.00001 0.00002 0.00004 0.00007 2.08924 A5 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A6 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01271 A7 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A8 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A9 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A10 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A11 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A12 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A13 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A14 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A15 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A16 2.08918 0.00001 0.00002 0.00004 0.00007 2.08924 A17 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A18 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01271 A19 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A20 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A21 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A22 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A23 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A24 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 D1 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D2 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D3 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D4 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D5 2.02366 0.00001 -0.00065 0.00001 -0.00064 2.02302 D6 -0.03134 0.00000 -0.00069 -0.00005 -0.00074 -0.03208 D7 -2.16225 -0.00001 -0.00075 -0.00009 -0.00083 -2.16308 D8 -1.11723 0.00001 -0.00069 0.00013 -0.00056 -1.11779 D9 3.11095 0.00000 -0.00073 0.00007 -0.00066 3.11029 D10 0.98004 -0.00001 -0.00078 0.00003 -0.00075 0.97929 D11 1.12054 0.00001 -0.00026 -0.00030 -0.00057 1.11997 D12 -3.05624 0.00000 -0.00029 -0.00042 -0.00072 -3.05695 D13 -1.01469 0.00000 -0.00033 -0.00034 -0.00067 -1.01535 D14 -3.05624 0.00000 -0.00029 -0.00042 -0.00072 -3.05695 D15 -0.94983 -0.00001 -0.00032 -0.00054 -0.00086 -0.95069 D16 1.09173 0.00000 -0.00036 -0.00045 -0.00081 1.09091 D17 -1.01469 0.00000 -0.00033 -0.00034 -0.00067 -1.01535 D18 1.09173 0.00000 -0.00036 -0.00045 -0.00081 1.09091 D19 3.13328 0.00000 -0.00039 -0.00037 -0.00076 3.13252 D20 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D21 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D22 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D23 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D24 -2.16225 -0.00001 -0.00075 -0.00009 -0.00083 -2.16308 D25 2.02366 0.00001 -0.00065 0.00001 -0.00064 2.02302 D26 -0.03134 0.00000 -0.00069 -0.00005 -0.00074 -0.03208 D27 0.98004 -0.00001 -0.00078 0.00003 -0.00075 0.97929 D28 -1.11723 0.00001 -0.00069 0.00013 -0.00056 -1.11779 D29 3.11095 0.00000 -0.00073 0.00007 -0.00066 3.11029 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002378 0.001800 NO RMS Displacement 0.000816 0.001200 YES Predicted change in Energy=-3.530526D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.138222 0.984750 -0.499295 2 6 0 1.511667 0.109194 0.256873 3 1 0 2.131553 0.915779 -1.571650 4 1 0 2.682220 1.809070 -0.079174 5 1 0 1.537454 0.214214 1.328257 6 6 0 0.730905 -1.074731 -0.256617 7 1 0 1.209994 -1.992203 0.075340 8 1 0 0.735170 -1.079356 -1.341545 9 6 0 -2.136720 0.987989 0.499329 10 6 0 -1.511499 0.111505 -0.256870 11 1 0 -2.130156 0.918971 1.571682 12 1 0 -2.679462 1.813150 0.079236 13 1 0 -1.537126 0.216601 -1.328250 14 6 0 -0.732541 -1.073625 0.256580 15 1 0 -1.213027 -1.990355 -0.075408 16 1 0 -0.736813 -1.078280 1.341509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315660 0.000000 3 H 1.074592 2.092448 0.000000 4 H 1.073284 2.091101 1.824469 0.000000 5 H 2.072341 1.076828 3.042139 2.415557 0.000000 6 C 2.506171 1.508290 2.766452 3.486462 2.196298 7 H 3.170814 2.130687 3.466729 4.079338 2.558380 8 H 2.634098 2.137882 2.446098 3.705076 3.073244 9 C 4.390032 3.760557 4.744715 4.922501 3.845179 10 C 3.760557 3.066508 3.955671 4.527757 3.437920 11 H 4.744715 3.955671 5.295536 5.164936 3.742632 12 H 4.922501 4.527757 5.164936 5.364023 4.679640 13 H 3.845179 3.437920 3.742632 4.679640 4.063260 14 C 3.612414 2.536835 3.937409 4.481434 2.821329 15 H 4.501311 3.455788 4.676598 5.441378 3.794146 16 H 3.988794 2.764451 4.548658 4.695202 2.615914 6 7 8 9 10 6 C 0.000000 7 H 1.086957 0.000000 8 H 1.084947 1.751089 0.000000 9 C 3.612414 4.501311 3.988794 0.000000 10 C 2.536835 3.455788 2.764451 1.315660 0.000000 11 H 3.937409 4.676598 4.548658 1.074592 2.092448 12 H 4.481434 5.441378 4.695202 1.073284 2.091101 13 H 2.821329 3.794146 2.615914 2.072341 1.076828 14 C 1.550822 2.156403 2.169842 2.506171 1.508290 15 H 2.156403 2.427706 2.495695 3.170814 2.130687 16 H 2.169842 2.495695 3.060313 2.634098 2.137882 11 12 13 14 15 11 H 0.000000 12 H 1.824469 0.000000 13 H 3.042139 2.415557 0.000000 14 C 2.766452 3.486462 2.196298 0.000000 15 H 3.466729 4.079338 2.558380 1.086957 0.000000 16 H 2.446098 3.705076 3.073244 1.084947 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128362 2.191260 -0.985977 2 6 0 -0.510307 1.445840 -0.109956 3 1 0 1.186207 2.367190 -0.916982 4 1 0 -0.378069 2.655231 -1.810717 5 1 0 -1.570443 1.288887 -0.215014 6 6 0 0.128362 0.764712 1.074571 7 1 0 -0.280401 1.181023 1.991673 8 1 0 1.196746 0.953508 1.079211 9 6 0 -0.128362 -2.191260 -0.985977 10 6 0 0.510307 -1.445840 -0.109956 11 1 0 -1.186207 -2.367190 -0.916982 12 1 0 0.378069 -2.655231 -1.810717 13 1 0 1.570443 -1.288887 -0.215014 14 6 0 -0.128362 -0.764712 1.074571 15 1 0 0.280401 -1.181023 1.991673 16 1 0 -1.196746 -0.953508 1.079211 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446566 2.1866105 1.7839110 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382885991 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\IRC\ams_ts_chair_hf321g_irc_lastmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000089 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005280 -0.000006969 0.000000128 2 6 0.000014614 0.000007071 -0.000002978 3 1 -0.000002295 0.000001716 0.000001494 4 1 -0.000002847 0.000003111 -0.000000022 5 1 -0.000003528 -0.000002587 -0.000001128 6 6 -0.000009259 -0.000004917 0.000002024 7 1 0.000004065 0.000001322 0.000000557 8 1 0.000001417 0.000001248 0.000002351 9 6 -0.000005290 -0.000006961 -0.000000128 10 6 -0.000014603 0.000007093 0.000002978 11 1 0.000002297 0.000001712 -0.000001494 12 1 0.000002852 0.000003106 0.000000022 13 1 0.000003524 -0.000002592 0.000001128 14 6 0.000009251 -0.000004931 -0.000002024 15 1 -0.000004063 0.000001328 -0.000000557 16 1 -0.000001415 0.000001251 -0.000002351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014614 RMS 0.000004740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010266 RMS 0.000003231 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 1 2 3 4 5 6 DE= -2.74D-08 DEPred=-3.53D-08 R= 7.77D-01 Trust test= 7.77D-01 RLast= 3.36D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03271 0.03734 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09390 Eigenvalues --- 0.12665 0.12760 0.15443 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20607 0.21963 Eigenvalues --- 0.22000 0.22804 0.28651 0.31563 0.32102 Eigenvalues --- 0.35190 0.35283 0.35410 0.35715 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37728 Eigenvalues --- 0.62983 0.65013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.60525787D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84578 0.15571 -0.00223 0.00472 -0.00398 Iteration 1 RMS(Cart)= 0.00009086 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.66D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R2 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R3 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R4 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R5 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R6 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R7 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R10 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R11 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R14 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R15 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A2 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A3 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A4 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A5 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A6 2.01271 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A7 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A8 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A9 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A10 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A11 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A12 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A13 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A14 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A15 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A16 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A17 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A18 2.01271 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A19 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A20 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A21 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A22 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A23 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A24 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 D1 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D2 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D3 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D4 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D5 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D6 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D7 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D8 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D9 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D10 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D11 1.11997 0.00000 -0.00008 0.00011 0.00002 1.11999 D12 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D13 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D14 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D15 -0.95069 0.00000 -0.00003 0.00001 -0.00002 -0.95071 D16 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D17 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D18 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D19 3.13252 0.00000 -0.00006 0.00005 -0.00001 3.13251 D20 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D21 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D22 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D23 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D24 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D25 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D26 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D27 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D28 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D29 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000299 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.403455D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3157 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0733 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.3157 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0733 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(10,14) 1.5083 -DE/DX = 0.0 ! ! R14 R(14,15) 1.087 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8623 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8382 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2993 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.7048 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.9751 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.3201 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.2943 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.9836 -DE/DX = 0.0 ! ! A9 A(2,6,14) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,6,14) 108.389 -DE/DX = 0.0 ! ! A12 A(8,6,14) 109.5498 -DE/DX = 0.0 ! ! A13 A(10,9,11) 121.8623 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8382 -DE/DX = 0.0 ! ! A15 A(11,9,12) 116.2993 -DE/DX = 0.0 ! ! A16 A(9,10,13) 119.7048 -DE/DX = 0.0 ! ! A17 A(9,10,14) 124.9751 -DE/DX = 0.0 ! ! A18 A(13,10,14) 115.3201 -DE/DX = 0.0 ! ! A19 A(6,14,10) 112.0405 -DE/DX = 0.0 ! ! A20 A(6,14,15) 108.389 -DE/DX = 0.0 ! ! A21 A(6,14,16) 109.5498 -DE/DX = 0.0 ! ! A22 A(10,14,15) 109.2943 -DE/DX = 0.0 ! ! A23 A(10,14,16) 109.9836 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.7198 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.3267 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.1143 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.8392 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 115.9106 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -1.8382 -DE/DX = 0.0 ! ! D7 D(1,2,6,14) -123.9356 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -64.0447 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 178.2065 -DE/DX = 0.0 ! ! D10 D(5,2,6,14) 56.1091 -DE/DX = 0.0 ! ! D11 D(2,6,14,10) 64.1694 -DE/DX = 0.0 ! ! D12 D(2,6,14,15) -175.1506 -DE/DX = 0.0 ! ! D13 D(2,6,14,16) -58.1753 -DE/DX = 0.0 ! ! D14 D(7,6,14,10) -175.1506 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) -54.4705 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) 62.5047 -DE/DX = 0.0 ! ! D17 D(8,6,14,10) -58.1753 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) 62.5047 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) 179.4799 -DE/DX = 0.0 ! ! D20 D(11,9,10,13) -179.7198 -DE/DX = 0.0 ! ! D21 D(11,9,10,14) 0.3267 -DE/DX = 0.0 ! ! D22 D(12,9,10,13) 0.1143 -DE/DX = 0.0 ! ! D23 D(12,9,10,14) -179.8392 -DE/DX = 0.0 ! ! D24 D(9,10,14,6) -123.9356 -DE/DX = 0.0 ! ! D25 D(9,10,14,15) 115.9106 -DE/DX = 0.0 ! ! D26 D(9,10,14,16) -1.8382 -DE/DX = 0.0 ! ! D27 D(13,10,14,6) 56.1091 -DE/DX = 0.0 ! ! D28 D(13,10,14,15) -64.0447 -DE/DX = 0.0 ! ! D29 D(13,10,14,16) 178.2065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.138222 0.984750 -0.499295 2 6 0 1.511667 0.109194 0.256873 3 1 0 2.131553 0.915779 -1.571650 4 1 0 2.682220 1.809070 -0.079174 5 1 0 1.537454 0.214214 1.328257 6 6 0 0.730905 -1.074731 -0.256617 7 1 0 1.209994 -1.992203 0.075340 8 1 0 0.735170 -1.079356 -1.341545 9 6 0 -2.136720 0.987989 0.499329 10 6 0 -1.511499 0.111505 -0.256870 11 1 0 -2.130156 0.918971 1.571682 12 1 0 -2.679462 1.813150 0.079236 13 1 0 -1.537126 0.216601 -1.328250 14 6 0 -0.732541 -1.073625 0.256580 15 1 0 -1.213027 -1.990355 -0.075408 16 1 0 -0.736813 -1.078280 1.341509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315660 0.000000 3 H 1.074592 2.092448 0.000000 4 H 1.073284 2.091101 1.824469 0.000000 5 H 2.072341 1.076828 3.042139 2.415557 0.000000 6 C 2.506171 1.508290 2.766452 3.486462 2.196298 7 H 3.170814 2.130687 3.466729 4.079338 2.558380 8 H 2.634098 2.137882 2.446098 3.705076 3.073244 9 C 4.390032 3.760557 4.744715 4.922501 3.845179 10 C 3.760557 3.066508 3.955671 4.527757 3.437920 11 H 4.744715 3.955671 5.295536 5.164936 3.742632 12 H 4.922501 4.527757 5.164936 5.364023 4.679640 13 H 3.845179 3.437920 3.742632 4.679640 4.063260 14 C 3.612414 2.536835 3.937409 4.481434 2.821329 15 H 4.501311 3.455788 4.676598 5.441378 3.794146 16 H 3.988794 2.764451 4.548658 4.695202 2.615914 6 7 8 9 10 6 C 0.000000 7 H 1.086957 0.000000 8 H 1.084947 1.751089 0.000000 9 C 3.612414 4.501311 3.988794 0.000000 10 C 2.536835 3.455788 2.764451 1.315660 0.000000 11 H 3.937409 4.676598 4.548658 1.074592 2.092448 12 H 4.481434 5.441378 4.695202 1.073284 2.091101 13 H 2.821329 3.794146 2.615914 2.072341 1.076828 14 C 1.550822 2.156403 2.169842 2.506171 1.508290 15 H 2.156403 2.427706 2.495695 3.170814 2.130687 16 H 2.169842 2.495695 3.060313 2.634098 2.137882 11 12 13 14 15 11 H 0.000000 12 H 1.824469 0.000000 13 H 3.042139 2.415557 0.000000 14 C 2.766452 3.486462 2.196298 0.000000 15 H 3.466729 4.079338 2.558380 1.086957 0.000000 16 H 2.446098 3.705076 3.073244 1.084947 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128362 2.191260 -0.985977 2 6 0 -0.510307 1.445840 -0.109956 3 1 0 1.186207 2.367190 -0.916982 4 1 0 -0.378069 2.655231 -1.810717 5 1 0 -1.570443 1.288887 -0.215014 6 6 0 0.128362 0.764712 1.074571 7 1 0 -0.280401 1.181023 1.991673 8 1 0 1.196746 0.953508 1.079211 9 6 0 -0.128362 -2.191260 -0.985977 10 6 0 0.510307 -1.445840 -0.109956 11 1 0 -1.186207 -2.367190 -0.916982 12 1 0 0.378069 -2.655231 -1.810717 13 1 0 1.570443 -1.288887 -0.215014 14 6 0 -0.128362 -0.764712 1.074571 15 1 0 0.280401 -1.181023 1.991673 16 1 0 -1.196746 -0.953508 1.079211 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446566 2.1866105 1.7839110 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187656 0.549010 0.399978 0.396374 -0.040205 -0.078349 2 C 0.549010 5.266748 -0.055068 -0.051146 0.398152 0.267077 3 H 0.399978 -0.055068 0.472004 -0.021818 0.002328 -0.001964 4 H 0.396374 -0.051146 -0.021818 0.467188 -0.002165 0.002631 5 H -0.040205 0.398152 0.002328 -0.002165 0.461019 -0.041260 6 C -0.078349 0.267077 -0.001964 0.002631 -0.041260 5.458653 7 H 0.000533 -0.048813 0.000080 -0.000064 -0.000154 0.387702 8 H 0.001954 -0.050528 0.002358 0.000056 0.002267 0.391223 9 C -0.000064 0.000696 0.000000 0.000004 0.000060 0.000848 10 C 0.000696 0.001762 0.000027 0.000006 0.000186 -0.090307 11 H 0.000000 0.000027 0.000000 0.000000 0.000028 0.000001 12 H 0.000004 0.000006 0.000000 0.000000 0.000001 -0.000071 13 H 0.000060 0.000186 0.000028 0.000001 0.000019 -0.000404 14 C 0.000848 -0.090307 0.000001 -0.000071 -0.000404 0.248416 15 H -0.000049 0.003923 0.000000 0.000001 -0.000024 -0.045026 16 H 0.000080 -0.001258 0.000004 0.000001 0.001946 -0.041200 7 8 9 10 11 12 1 C 0.000533 0.001954 -0.000064 0.000696 0.000000 0.000004 2 C -0.048813 -0.050528 0.000696 0.001762 0.000027 0.000006 3 H 0.000080 0.002358 0.000000 0.000027 0.000000 0.000000 4 H -0.000064 0.000056 0.000004 0.000006 0.000000 0.000000 5 H -0.000154 0.002267 0.000060 0.000186 0.000028 0.000001 6 C 0.387702 0.391223 0.000848 -0.090307 0.000001 -0.000071 7 H 0.503809 -0.023223 -0.000049 0.003923 0.000000 0.000001 8 H -0.023223 0.501007 0.000080 -0.001258 0.000004 0.000001 9 C -0.000049 0.000080 5.187656 0.549010 0.399978 0.396374 10 C 0.003923 -0.001258 0.549010 5.266748 -0.055068 -0.051146 11 H 0.000000 0.000004 0.399978 -0.055068 0.472004 -0.021818 12 H 0.000001 0.000001 0.396374 -0.051146 -0.021818 0.467188 13 H -0.000024 0.001946 -0.040205 0.398152 0.002328 -0.002165 14 C -0.045026 -0.041200 -0.078349 0.267077 -0.001964 0.002631 15 H -0.001409 -0.001294 0.000533 -0.048813 0.000080 -0.000064 16 H -0.001294 0.002908 0.001954 -0.050528 0.002358 0.000056 13 14 15 16 1 C 0.000060 0.000848 -0.000049 0.000080 2 C 0.000186 -0.090307 0.003923 -0.001258 3 H 0.000028 0.000001 0.000000 0.000004 4 H 0.000001 -0.000071 0.000001 0.000001 5 H 0.000019 -0.000404 -0.000024 0.001946 6 C -0.000404 0.248416 -0.045026 -0.041200 7 H -0.000024 -0.045026 -0.001409 -0.001294 8 H 0.001946 -0.041200 -0.001294 0.002908 9 C -0.040205 -0.078349 0.000533 0.001954 10 C 0.398152 0.267077 -0.048813 -0.050528 11 H 0.002328 -0.001964 0.000080 0.002358 12 H -0.002165 0.002631 -0.000064 0.000056 13 H 0.461019 -0.041260 -0.000154 0.002267 14 C -0.041260 5.458653 0.387702 0.391223 15 H -0.000154 0.387702 0.503809 -0.023223 16 H 0.002267 0.391223 -0.023223 0.501007 Mulliken charges: 1 1 C -0.418525 2 C -0.190465 3 H 0.202042 4 H 0.209003 5 H 0.218208 6 C -0.457970 7 H 0.224008 8 H 0.213698 9 C -0.418525 10 C -0.190465 11 H 0.202042 12 H 0.209003 13 H 0.218208 14 C -0.457970 15 H 0.224008 16 H 0.213698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007480 2 C 0.027743 6 C -0.020263 9 C -0.007480 10 C 0.027743 14 C -0.020263 Electronic spatial extent (au): = 735.8180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4079 YY= -41.6939 ZZ= -38.3910 XY= 0.7724 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4230 YY= -2.8630 ZZ= 0.4399 XY= 0.7724 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8912 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1939 XYZ= 0.5207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7679 YYYY= -710.6060 ZZZZ= -250.2974 XXXY= 11.0234 XXXZ= 0.0000 YYYX= 18.4560 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3869 XXZZ= -59.5114 YYZZ= -136.8242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.6524 N-N= 2.187382885991D+02 E-N=-9.757276572041D+02 KE= 2.312793204966D+02 Symmetry A KE= 1.166988398538D+02 Symmetry B KE= 1.145804806428D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP64|FOpt|RHF|3-21G|C6H10|AMS111|26-Nov-20 13|0||# opt hf/3-21g geom=connectivity||IRC50 Final Step Minimisation| |0,1|C,2.1382216177,0.984750433,-0.4992948672|C,1.5116667156,0.1091935 885,0.2568734932|H,2.1315526161,0.9157791196,-1.571650478|H,2.68222007 22,1.8090695529,-0.0791744458|H,1.5374538364,0.2142142647,1.32825745|C ,0.7309048505,-1.0747305734,-0.2566168516|H,1.2099936286,-1.9922027185 ,0.0753399626|H,0.7351695807,-1.0793555905,-1.3415452969|C,-2.13671964 06,0.987989141,0.4993285839|C,-1.5114990498,0.1115046931,-0.2568695703 |H,-2.1301557281,0.9189712787,1.5716818481|H,-2.6794618917,1.813150183 7,0.079236212|H,-1.5371261507,0.2166009632,-1.328249954|C,-0.732541397 5,-1.0736247758,0.2565804885|H,-1.2130270587,-1.9903548423,-0.07540751 65|H,-0.7368131954,-1.0782801904,1.341508776||Version=EM64W-G09RevD.01 |State=1-A|HF=-231.691667|RMSD=4.705e-009|RMSF=4.740e-006|Dipole=-0.00 0114,-0.1497262,-0.0000025|Quadrupole=-2.2073473,0.3270813,1.8802661,0 .0019282,0.1178797,-0.0001162|PG=C02 [X(C6H10)]||@ You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 22:05:08 2013.