Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5216. 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 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_irc_improve1.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; -------------------------- chair_ts_irc_improvement_1 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.73308 -1.08806 0.2622 H -1.21103 -2.0151 -0.04312 H -0.72843 -1.06466 1.34683 C -1.51878 0.08014 -0.27792 C -2.06437 1.02721 0.45474 H -2.60976 1.84005 0.0144 H -1.98558 1.03192 1.52679 H -1.6144 0.11308 -1.35052 C 2.06902 1.01785 -0.4547 H 2.61809 1.82818 -0.01434 H 1.99025 1.02295 -1.52676 C 1.51912 0.07324 0.27792 C 0.72814 -1.09137 -0.26224 H 1.20186 -2.02058 0.04305 H 0.72359 -1.06791 -1.34687 H 1.6149 0.1057 1.35053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 estimate D2E/DX2 ! ! R2 R(1,3) 1.0849 estimate D2E/DX2 ! ! R3 R(1,4) 1.5079 estimate D2E/DX2 ! ! R4 R(1,13) 1.5525 estimate D2E/DX2 ! ! R5 R(4,5) 1.3158 estimate D2E/DX2 ! ! R6 R(4,8) 1.0774 estimate D2E/DX2 ! ! R7 R(5,6) 1.0733 estimate D2E/DX2 ! ! R8 R(5,7) 1.075 estimate D2E/DX2 ! ! R9 R(9,10) 1.0733 estimate D2E/DX2 ! ! R10 R(9,11) 1.075 estimate D2E/DX2 ! ! R11 R(9,12) 1.3158 estimate D2E/DX2 ! ! R12 R(12,13) 1.5079 estimate D2E/DX2 ! ! R13 R(12,16) 1.0774 estimate D2E/DX2 ! ! R14 R(13,14) 1.0868 estimate D2E/DX2 ! ! R15 R(13,15) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.5274 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.3341 estimate D2E/DX2 ! ! A3 A(2,1,13) 108.4942 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0984 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4958 estimate D2E/DX2 ! ! A6 A(4,1,13) 111.7816 estimate D2E/DX2 ! ! A7 A(1,4,5) 125.0447 estimate D2E/DX2 ! ! A8 A(1,4,8) 115.2486 estimate D2E/DX2 ! ! A9 A(5,4,8) 119.7052 estimate D2E/DX2 ! ! A10 A(4,5,6) 121.8254 estimate D2E/DX2 ! ! A11 A(4,5,7) 121.8742 estimate D2E/DX2 ! ! A12 A(6,5,7) 116.3 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.3001 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.8253 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.8742 estimate D2E/DX2 ! ! A16 A(9,12,13) 125.0447 estimate D2E/DX2 ! ! A17 A(9,12,16) 119.7053 estimate D2E/DX2 ! ! A18 A(13,12,16) 115.2486 estimate D2E/DX2 ! ! A19 A(1,13,12) 111.7816 estimate D2E/DX2 ! ! A20 A(1,13,14) 108.4942 estimate D2E/DX2 ! ! A21 A(1,13,15) 109.4958 estimate D2E/DX2 ! ! A22 A(12,13,14) 109.3342 estimate D2E/DX2 ! ! A23 A(12,13,15) 110.0985 estimate D2E/DX2 ! ! A24 A(14,13,15) 107.5274 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 121.0046 estimate D2E/DX2 ! ! D2 D(2,1,4,8) -59.4437 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 3.0842 estimate D2E/DX2 ! ! D4 D(3,1,4,8) -177.3642 estimate D2E/DX2 ! ! D5 D(13,1,4,5) -118.8485 estimate D2E/DX2 ! ! D6 D(13,1,4,8) 60.7031 estimate D2E/DX2 ! ! D7 D(2,1,13,12) -172.18 estimate D2E/DX2 ! ! D8 D(2,1,13,14) -51.5424 estimate D2E/DX2 ! ! D9 D(2,1,13,15) 65.5415 estimate D2E/DX2 ! ! D10 D(3,1,13,12) -55.096 estimate D2E/DX2 ! ! D11 D(3,1,13,14) 65.5416 estimate D2E/DX2 ! ! D12 D(3,1,13,15) -177.3745 estimate D2E/DX2 ! ! D13 D(4,1,13,12) 67.1824 estimate D2E/DX2 ! ! D14 D(4,1,13,14) -172.18 estimate D2E/DX2 ! ! D15 D(4,1,13,15) -55.0961 estimate D2E/DX2 ! ! D16 D(1,4,5,6) 179.6652 estimate D2E/DX2 ! ! D17 D(1,4,5,7) -0.1001 estimate D2E/DX2 ! ! D18 D(8,4,5,6) 0.1321 estimate D2E/DX2 ! ! D19 D(8,4,5,7) -179.6332 estimate D2E/DX2 ! ! D20 D(10,9,12,13) 179.6652 estimate D2E/DX2 ! ! D21 D(10,9,12,16) 0.1321 estimate D2E/DX2 ! ! D22 D(11,9,12,13) -0.1001 estimate D2E/DX2 ! ! D23 D(11,9,12,16) -179.6332 estimate D2E/DX2 ! ! D24 D(9,12,13,1) -118.8486 estimate D2E/DX2 ! ! D25 D(9,12,13,14) 121.0046 estimate D2E/DX2 ! ! D26 D(9,12,13,15) 3.0842 estimate D2E/DX2 ! ! D27 D(16,12,13,1) 60.7031 estimate D2E/DX2 ! ! D28 D(16,12,13,14) -59.4438 estimate D2E/DX2 ! ! D29 D(16,12,13,15) -177.3642 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733084 -1.088059 0.262202 2 1 0 -1.211025 -2.015096 -0.043119 3 1 0 -0.728434 -1.064659 1.346827 4 6 0 -1.518776 0.080143 -0.277921 5 6 0 -2.064374 1.027212 0.454735 6 1 0 -2.609764 1.840047 0.014402 7 1 0 -1.985582 1.031916 1.526792 8 1 0 -1.614402 0.113077 -1.350523 9 6 0 2.069017 1.017846 -0.454699 10 1 0 2.618091 1.828181 -0.014337 11 1 0 1.990247 1.022945 -1.526755 12 6 0 1.519124 0.073237 0.277924 13 6 0 0.728137 -1.091366 -0.262241 14 1 0 1.201864 -2.020575 0.043046 15 1 0 0.723593 -1.067907 -1.346865 16 1 0 1.614898 0.105698 1.350527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086759 0.000000 3 H 1.084887 1.751621 0.000000 4 C 1.507893 2.130697 2.138929 0.000000 5 C 2.506746 3.198703 2.637516 1.315827 0.000000 6 H 3.486709 4.101452 3.708379 2.091165 1.073333 7 H 2.768074 3.514092 2.451211 2.093029 1.074959 8 H 2.195525 2.530047 3.073711 1.077360 2.072939 9 C 3.577786 4.486291 3.925310 3.712519 4.232266 10 H 4.450989 5.425287 4.628231 4.498753 4.773579 11 H 3.882427 4.656073 4.472895 3.842096 4.512901 12 C 2.534028 3.452234 2.736581 3.088341 3.712518 13 C 1.552488 2.159083 2.170579 2.534028 3.577785 14 H 2.159083 2.414433 2.517870 3.452234 4.486291 15 H 2.170578 2.517870 3.060126 2.736582 3.925308 16 H 2.850005 3.798139 2.619342 3.531630 3.897265 6 7 8 9 10 6 H 0.000000 7 H 1.824829 0.000000 8 H 2.415821 3.043186 0.000000 9 C 4.773580 4.512901 3.897266 0.000000 10 H 5.227947 4.919646 4.758253 1.073333 0.000000 11 H 4.919647 5.013127 3.721883 1.074958 1.824829 12 C 4.498753 3.842096 3.531630 1.315829 2.091166 13 C 4.450988 3.882427 2.850005 2.506746 3.486709 14 H 5.425286 4.656073 3.798139 3.198704 4.101453 15 H 4.628230 4.472895 2.619343 2.637516 3.708380 16 H 4.758252 3.721882 4.210000 2.072940 2.415822 11 12 13 14 15 11 H 0.000000 12 C 2.093029 0.000000 13 C 2.768073 1.507892 0.000000 14 H 3.514091 2.130697 1.086760 0.000000 15 H 2.451211 2.138929 1.084887 1.751620 0.000000 16 H 3.043186 1.077360 2.195525 2.530048 3.073711 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 0.155355 0.760539 1.087274 2 1 0 -0.214684 1.187975 2.015399 3 1 0 1.229551 0.910658 1.063844 4 6 0 -0.491687 1.463799 -0.079132 5 6 0 0.155355 2.110422 -1.024973 6 1 0 -0.358528 2.589269 -1.836560 7 1 0 1.227690 2.185323 -1.029875 8 1 0 -1.566975 1.405566 -0.111829 9 6 0 -0.155355 -2.110422 -1.024973 10 1 0 0.358528 -2.589269 -1.836560 11 1 0 -1.227690 -2.185323 -1.029875 12 6 0 0.491687 -1.463799 -0.079132 13 6 0 -0.155355 -0.760539 1.087274 14 1 0 0.214684 -1.187975 2.015399 15 1 0 -1.229551 -0.910658 1.063844 16 1 0 1.566975 -1.405566 -0.111829 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5331802 2.2745833 1.8232841 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 219.2340894647 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) = -231.691579260 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 -- -0.59510 -0.55594 -0.51983 -0.50200 -0.47246 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19227 0.19374 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32732 0.33149 0.35861 0.36337 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38620 0.43688 0.50318 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84926 0.89774 0.93256 Alpha virt. eigenvalues -- 0.94329 0.95038 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 1.37098 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48947 1.62489 1.62995 1.66643 Alpha virt. eigenvalues -- 1.71656 1.77844 1.97616 2.18226 2.27654 Alpha virt. eigenvalues -- 2.48301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459644 0.387636 0.391173 0.268839 -0.078618 0.002621 2 H 0.387636 0.504487 -0.023299 -0.048456 0.000914 -0.000063 3 H 0.391173 -0.023299 0.500308 -0.049951 0.001887 0.000054 4 C 0.268839 -0.048456 -0.049951 5.267891 0.548314 -0.051179 5 C -0.078618 0.000914 0.001887 0.548314 5.185866 0.396278 6 H 0.002621 -0.000063 0.000054 -0.051179 0.396278 0.467698 7 H -0.002003 0.000067 0.002350 -0.054759 0.399826 -0.021811 8 H -0.041344 -0.000441 0.002264 0.398271 -0.040425 -0.002170 9 C 0.000743 -0.000048 0.000117 0.000818 -0.000012 0.000009 10 H -0.000071 0.000001 0.000000 0.000007 0.000009 0.000000 11 H -0.000006 0.000000 0.000006 0.000060 0.000002 0.000000 12 C -0.091705 0.003914 -0.001501 0.001077 0.000818 0.000007 13 C 0.246650 -0.044729 -0.041275 -0.091705 0.000743 -0.000071 14 H -0.044729 -0.001539 -0.000990 0.003914 -0.000048 0.000001 15 H -0.041275 -0.000990 0.002894 -0.001501 0.000117 0.000000 16 H -0.000211 -0.000032 0.001932 0.000144 0.000026 0.000000 7 8 9 10 11 12 1 C -0.002003 -0.041344 0.000743 -0.000071 -0.000006 -0.091705 2 H 0.000067 -0.000441 -0.000048 0.000001 0.000000 0.003914 3 H 0.002350 0.002264 0.000117 0.000000 0.000006 -0.001501 4 C -0.054759 0.398271 0.000818 0.000007 0.000060 0.001077 5 C 0.399826 -0.040425 -0.000012 0.000009 0.000002 0.000818 6 H -0.021811 -0.002170 0.000009 0.000000 0.000000 0.000007 7 H 0.471518 0.002328 0.000002 0.000000 0.000000 0.000060 8 H 0.002328 0.462420 0.000026 0.000000 0.000032 0.000144 9 C 0.000002 0.000026 5.185866 0.396278 0.399826 0.548314 10 H 0.000000 0.000000 0.396278 0.467698 -0.021811 -0.051179 11 H 0.000000 0.000032 0.399826 -0.021811 0.471518 -0.054759 12 C 0.000060 0.000144 0.548314 -0.051179 -0.054759 5.267891 13 C -0.000006 -0.000211 -0.078618 0.002621 -0.002003 0.268839 14 H 0.000000 -0.000032 0.000914 -0.000063 0.000067 -0.048456 15 H 0.000006 0.001932 0.001887 0.000054 0.002350 -0.049951 16 H 0.000032 0.000013 -0.040425 -0.002170 0.002328 0.398271 13 14 15 16 1 C 0.246650 -0.044729 -0.041275 -0.000211 2 H -0.044729 -0.001539 -0.000990 -0.000032 3 H -0.041275 -0.000990 0.002894 0.001932 4 C -0.091705 0.003914 -0.001501 0.000144 5 C 0.000743 -0.000048 0.000117 0.000026 6 H -0.000071 0.000001 0.000000 0.000000 7 H -0.000006 0.000000 0.000006 0.000032 8 H -0.000211 -0.000032 0.001932 0.000013 9 C -0.078618 0.000914 0.001887 -0.040425 10 H 0.002621 -0.000063 0.000054 -0.002170 11 H -0.002003 0.000067 0.002350 0.002328 12 C 0.268839 -0.048456 -0.049951 0.398271 13 C 5.459644 0.387636 0.391173 -0.041344 14 H 0.387636 0.504487 -0.023299 -0.000441 15 H 0.391173 -0.023299 0.500308 0.002264 16 H -0.041344 -0.000441 0.002264 0.462420 Mulliken charges: 1 1 C -0.457342 2 H 0.222578 3 H 0.214032 4 C -0.191784 5 C -0.415696 6 H 0.208626 7 H 0.202391 8 H 0.217194 9 C -0.415696 10 H 0.208626 11 H 0.202391 12 C -0.191784 13 C -0.457342 14 H 0.222578 15 H 0.214032 16 H 0.217194 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 4 C 0.025410 5 C -0.004679 9 C -0.004679 12 C 0.025410 13 C -0.020731 Electronic spatial extent (au): = 723.7317 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= -41.9988 ZZ= -38.1966 XY= 0.2314 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5522 YY= -3.1772 ZZ= 0.6250 XY= 0.2314 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8850 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9471 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7121 XYZ= 0.0236 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.8635 YYYY= -688.3311 ZZZZ= -258.7794 XXXY= 7.9381 XXXZ= 0.0000 YYYX= 10.0566 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.7024 XXZZ= -61.1589 YYZZ= -133.5939 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.3565 N-N= 2.192340894647D+02 E-N=-9.767294258346D+02 KE= 2.312753238282D+02 Symmetry A KE= 1.166859420576D+02 Symmetry B KE= 1.145893817706D+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 -0.000016961 -0.000000122 -0.000031655 2 1 0.000015281 0.000029953 -0.000000277 3 1 -0.000009110 -0.000001701 -0.000039876 4 6 -0.000153771 0.000370191 0.000099264 5 6 -0.000027976 -0.000377834 0.000027674 6 1 -0.000012530 -0.000007645 0.000028959 7 1 -0.000039607 -0.000076079 -0.000340393 8 1 0.000028316 0.000063727 0.000328603 9 6 0.000026261 -0.000377957 -0.000027688 10 1 0.000012495 -0.000007701 -0.000028959 11 1 0.000039261 -0.000076270 0.000340390 12 6 0.000155450 0.000369493 -0.000099251 13 6 0.000016960 -0.000000200 0.000031655 14 1 -0.000015145 0.000030022 0.000000278 15 1 0.000009103 -0.000001743 0.000039876 16 1 -0.000028027 0.000063867 -0.000328600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377957 RMS 0.000152215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000770880 RMS 0.000213501 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 0.09184 0.09184 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=-5.20985866D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02645267 RMS(Int)= 0.00022503 Iteration 2 RMS(Cart)= 0.00032954 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000215 ClnCor: largest displacement from symmetrization is 1.33D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R2 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R3 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R4 2.93378 0.00023 0.00000 0.00083 0.00083 2.93461 R5 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R6 2.03591 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R7 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R8 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R9 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R10 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R11 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R12 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R13 2.03591 -0.00033 0.00000 -0.00090 -0.00090 2.03501 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 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A2 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A3 1.89358 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A4 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A5 1.91106 -0.00008 0.00000 0.00072 0.00072 1.91178 A6 1.95096 0.00077 0.00000 0.00385 0.00385 1.95480 A7 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A8 2.01147 0.00009 0.00000 0.00053 0.00053 2.01199 A9 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A10 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A11 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A12 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A13 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A14 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A15 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A16 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A17 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A18 2.01147 0.00009 0.00000 0.00053 0.00053 2.01199 A19 1.95096 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 2.11193 -0.00022 0.00000 -0.02262 -0.02262 2.08931 D2 -1.03749 -0.00011 0.00000 -0.01633 -0.01633 -1.05382 D3 0.05383 -0.00006 0.00000 -0.02077 -0.02077 0.03306 D4 -3.09559 0.00005 0.00000 -0.01448 -0.01448 -3.11007 D5 -2.07430 -0.00027 0.00000 -0.02382 -0.02382 -2.09812 D6 1.05947 -0.00016 0.00000 -0.01753 -0.01753 1.04194 D7 -3.00511 0.00003 0.00000 -0.01551 -0.01551 -3.02061 D8 -0.89959 0.00006 0.00000 -0.01594 -0.01595 -0.91553 D9 1.14392 -0.00006 0.00000 -0.01771 -0.01771 1.12621 D10 -0.96161 -0.00009 0.00000 -0.01727 -0.01727 -0.97888 D11 1.14392 -0.00006 0.00000 -0.01771 -0.01771 1.12621 D12 -3.09577 -0.00018 0.00000 -0.01947 -0.01947 -3.11524 D13 1.17255 -0.00001 0.00000 -0.01507 -0.01507 1.15749 D14 -3.00511 0.00003 0.00000 -0.01551 -0.01551 -3.02061 D15 -0.96161 -0.00009 0.00000 -0.01727 -0.01727 -0.97888 D16 3.13575 0.00007 0.00000 0.00372 0.00371 3.13946 D17 -0.00175 0.00001 0.00000 0.00187 0.00187 0.00013 D18 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D19 -3.13519 -0.00010 0.00000 -0.00468 -0.00468 -3.13987 D20 3.13575 0.00007 0.00000 0.00372 0.00371 3.13946 D21 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D22 -0.00175 0.00001 0.00000 0.00187 0.00187 0.00013 D23 -3.13519 -0.00010 0.00000 -0.00468 -0.00468 -3.13987 D24 -2.07430 -0.00027 0.00000 -0.02382 -0.02382 -2.09812 D25 2.11193 -0.00022 0.00000 -0.02262 -0.02262 2.08931 D26 0.05383 -0.00006 0.00000 -0.02077 -0.02077 0.03306 D27 1.05947 -0.00016 0.00000 -0.01753 -0.01753 1.04194 D28 -1.03749 -0.00011 0.00000 -0.01633 -0.01633 -1.05382 D29 -3.09559 0.00005 0.00000 -0.01448 -0.01448 -3.11007 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082499 0.001800 NO RMS Displacement 0.026391 0.001200 NO Predicted change in Energy=-2.624447D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734277 -1.081925 0.259473 2 1 0 -1.211296 -2.006053 -0.055776 3 1 0 -0.734530 -1.068474 1.344217 4 6 0 -1.519647 0.090313 -0.272474 5 6 0 -2.088271 1.016810 0.468243 6 1 0 -2.635096 1.832182 0.034470 7 1 0 -2.029238 1.000248 1.540956 8 1 0 -1.599364 0.141675 -1.345173 9 6 0 2.092866 1.007336 -0.468207 10 1 0 2.643386 1.820203 -0.034405 11 1 0 2.033759 0.991080 -1.540920 12 6 0 1.520041 0.083404 0.272477 13 6 0 0.729358 -1.085238 -0.259511 14 1 0 1.202177 -2.011533 0.055705 15 1 0 0.729673 -1.071750 -1.344255 16 1 0 1.599990 0.134366 1.345177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086711 0.000000 3 H 1.084828 1.751096 0.000000 4 C 1.507950 2.129973 2.138430 0.000000 5 C 2.506306 3.190827 2.635973 1.315443 0.000000 6 H 3.486511 4.094801 3.706939 2.091065 1.073317 7 H 2.766688 3.500917 2.448384 2.091935 1.074464 8 H 2.195554 2.534931 3.073307 1.076882 2.072044 9 C 3.589884 4.490890 3.948169 3.732223 4.284732 10 H 4.462882 5.431322 4.653533 4.514426 4.825627 11 H 3.898819 4.660347 4.497689 3.879050 4.585687 12 C 2.537737 3.454530 2.749280 3.088158 3.732223 13 C 1.552928 2.157672 2.171450 2.537737 3.589884 14 H 2.157672 2.416053 2.510071 3.454530 4.490890 15 H 2.171450 2.510071 3.061337 2.749280 3.948169 16 H 2.847266 3.800973 2.626178 3.514381 3.892428 6 7 8 9 10 6 H 0.000000 7 H 1.824467 0.000000 8 H 2.415361 3.041657 0.000000 9 C 4.825627 4.585687 3.892428 0.000000 10 H 5.278945 4.998751 4.747262 1.073317 0.000000 11 H 4.998751 5.099607 3.736226 1.074464 1.824467 12 C 4.514426 3.879050 3.514381 1.315443 2.091065 13 C 4.462882 3.898819 2.847266 2.506306 3.486511 14 H 5.431322 4.660347 3.800973 3.190827 4.094801 15 H 4.653533 4.497689 2.626178 2.635973 3.706939 16 H 4.747262 3.736226 4.180180 2.072044 2.415361 11 12 13 14 15 11 H 0.000000 12 C 2.091935 0.000000 13 C 2.766688 1.507950 0.000000 14 H 3.500917 2.129973 1.086711 0.000000 15 H 2.448384 2.138430 1.084828 1.751096 0.000000 16 H 3.041657 1.076882 2.195554 2.534931 3.073307 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 0.145364 0.762736 1.082413 2 1 0 -0.238325 1.184284 2.007627 3 1 0 1.217487 0.927723 1.068944 4 6 0 -0.500089 1.460853 -0.088029 5 6 0 0.145364 2.137429 -1.013246 6 1 0 -0.366705 2.613875 -1.827368 7 1 0 1.214608 2.241924 -0.996837 8 1 0 -1.572473 1.376882 -0.139192 9 6 0 -0.145364 -2.137429 -1.013246 10 1 0 0.366705 -2.613875 -1.827368 11 1 0 -1.214608 -2.241924 -0.996837 12 6 0 0.500089 -1.460853 -0.088029 13 6 0 -0.145364 -0.762736 1.082413 14 1 0 0.238325 -1.184284 2.007627 15 1 0 -1.217487 -0.927723 1.068944 16 1 0 1.572473 -1.376882 -0.139192 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5987022 2.2415443 1.8082715 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 219.0082068025 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\jcw311\Y3 PHYSICAL COMP\chair_ts_irc_improve1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 -0.003796 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) = -231.691618748 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 0.000300983 0.000001503 -0.000120187 2 1 -0.000057846 -0.000066430 0.000016994 3 1 0.000114701 0.000047133 0.000024280 4 6 0.000057519 -0.000115085 -0.000127450 5 6 -0.000224409 -0.000046460 0.000103549 6 1 -0.000017735 -0.000027886 0.000005452 7 1 0.000064685 0.000067999 0.000060689 8 1 0.000208747 0.000138213 -0.000027394 9 6 0.000224196 -0.000047474 -0.000103551 10 1 0.000017608 -0.000027966 -0.000005453 11 1 -0.000064376 0.000068294 -0.000060687 12 6 -0.000058041 -0.000114827 0.000127446 13 6 -0.000300973 0.000002865 0.000120187 14 1 0.000057544 -0.000066692 -0.000016996 15 1 -0.000114485 0.000047654 -0.000024278 16 1 -0.000208117 0.000139158 0.000027399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300983 RMS 0.000112200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442376 RMS 0.000085109 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=-2.62D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.55D-02 DXNew= 5.0454D-01 2.5635D-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 --- 0.04288 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 0.23476 0.29573 0.31563 0.31626 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36419 0.36610 0.36811 0.36812 0.38613 Eigenvalues --- 0.62983 0.65782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.80033137D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04607 -1.04607 Iteration 1 RMS(Cart)= 0.05543112 RMS(Int)= 0.00119993 Iteration 2 RMS(Cart)= 0.00164609 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 ClnCor: largest displacement from symmetrization is 1.36D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05359 0.00008 -0.00010 0.00046 0.00037 2.05395 R2 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R3 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R4 2.93461 -0.00044 0.00087 -0.00344 -0.00257 2.93204 R5 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R6 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03432 R7 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R8 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R9 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R10 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R11 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R12 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R13 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03432 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 1.87603 0.00002 -0.00071 0.00062 -0.00009 1.87594 A2 1.90722 0.00003 -0.00106 0.00120 0.00014 1.90737 A3 1.89120 -0.00005 -0.00249 -0.00015 -0.00263 1.88857 A4 1.92088 -0.00002 -0.00073 -0.00038 -0.00112 1.91976 A5 1.91178 -0.00002 0.00075 -0.00080 -0.00005 1.91173 A6 1.95480 0.00003 0.00402 -0.00044 0.00358 1.95838 A7 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A8 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A9 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A10 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A11 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A12 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A13 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A14 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A15 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A16 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A17 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A18 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A19 1.95480 0.00003 0.00402 -0.00044 0.00358 1.95838 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 2.08931 -0.00008 -0.02366 -0.02639 -0.05006 2.03925 D2 -1.05382 -0.00009 -0.01708 -0.02965 -0.04674 -1.10056 D3 0.03306 -0.00011 -0.02173 -0.02764 -0.04937 -0.01631 D4 -3.11007 -0.00013 -0.01515 -0.03090 -0.04605 3.12706 D5 -2.09812 -0.00009 -0.02492 -0.02605 -0.05097 -2.14909 D6 1.04194 -0.00011 -0.01834 -0.02931 -0.04765 0.99429 D7 -3.02061 -0.00003 -0.01622 -0.02403 -0.04025 -3.06086 D8 -0.91553 0.00000 -0.01668 -0.02290 -0.03958 -0.95512 D9 1.12621 -0.00001 -0.01853 -0.02268 -0.04121 1.08500 D10 -0.97888 -0.00004 -0.01807 -0.02380 -0.04187 -1.02075 D11 1.12621 -0.00001 -0.01853 -0.02268 -0.04121 1.08500 D12 -3.11524 -0.00002 -0.02037 -0.02246 -0.04283 3.12511 D13 1.15749 -0.00006 -0.01576 -0.02515 -0.04091 1.11658 D14 -3.02061 -0.00003 -0.01622 -0.02403 -0.04025 -3.06086 D15 -0.97888 -0.00004 -0.01807 -0.02380 -0.04187 -1.02075 D16 3.13946 0.00002 0.00389 -0.00011 0.00378 -3.13994 D17 0.00013 0.00007 0.00196 0.00344 0.00540 0.00552 D18 -0.00053 0.00004 -0.00297 0.00329 0.00032 -0.00021 D19 -3.13987 0.00009 -0.00489 0.00684 0.00194 -3.13792 D20 3.13946 0.00002 0.00389 -0.00011 0.00378 -3.13994 D21 -0.00053 0.00004 -0.00297 0.00329 0.00032 -0.00021 D22 0.00013 0.00007 0.00196 0.00344 0.00540 0.00552 D23 -3.13987 0.00009 -0.00489 0.00684 0.00194 -3.13792 D24 -2.09812 -0.00009 -0.02492 -0.02605 -0.05097 -2.14909 D25 2.08931 -0.00008 -0.02366 -0.02639 -0.05006 2.03925 D26 0.03306 -0.00011 -0.02173 -0.02764 -0.04937 -0.01631 D27 1.04194 -0.00011 -0.01834 -0.02931 -0.04765 0.99429 D28 -1.05382 -0.00009 -0.01708 -0.02965 -0.04674 -1.10056 D29 -3.11007 -0.00013 -0.01515 -0.03090 -0.04605 3.12706 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.158645 0.001800 NO RMS Displacement 0.055159 0.001200 NO Predicted change in Energy=-3.688322D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735688 -1.073636 0.253330 2 1 0 -1.213732 -1.989519 -0.084304 3 1 0 -0.744683 -1.082061 1.338111 4 6 0 -1.513169 0.112190 -0.259511 5 6 0 -2.128217 0.994791 0.497454 6 1 0 -2.669845 1.821140 0.078320 7 1 0 -2.113190 0.930243 1.569624 8 1 0 -1.547774 0.211887 -1.330844 9 6 0 2.132712 0.985137 -0.497419 10 1 0 2.678085 1.809004 -0.078256 11 1 0 2.117391 0.920697 -1.569591 12 6 0 1.513663 0.105311 0.259514 13 6 0 0.730807 -1.076956 -0.253368 14 1 0 1.204688 -1.995011 0.084233 15 1 0 0.739764 -1.085383 -1.338150 16 1 0 1.548720 0.204811 1.330851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086905 0.000000 3 H 1.084851 1.751214 0.000000 4 C 1.507868 2.130151 2.137569 0.000000 5 C 2.505419 3.175033 2.633284 1.315395 0.000000 6 H 3.485875 4.082627 3.704308 2.091062 1.073260 7 H 2.765081 3.474121 2.444540 2.091642 1.074215 8 H 2.195827 2.551790 3.072877 1.076518 2.071842 9 C 3.609694 4.496435 3.990223 3.756472 4.375544 10 H 4.480337 5.438295 4.698904 4.525333 4.908659 11 H 3.929436 4.666027 4.545024 3.943470 4.722643 12 C 2.539594 3.456183 2.770081 3.071017 3.756472 13 C 1.551568 2.154666 2.170232 2.539594 3.609694 14 H 2.154666 2.424291 2.491132 3.456183 4.496435 15 H 2.170232 2.491132 3.060387 2.770081 3.990223 16 H 2.830901 3.801169 2.629789 3.451520 3.852076 6 7 8 9 10 6 H 0.000000 7 H 1.824157 0.000000 8 H 2.415468 3.041125 0.000000 9 C 4.908659 4.722643 3.852076 0.000000 10 H 5.350235 5.142377 4.688032 1.073260 0.000000 11 H 5.142377 5.268071 3.740701 1.074215 1.824157 12 C 4.525333 3.943470 3.451520 1.315395 2.091062 13 C 4.480337 3.929436 2.830901 2.505419 3.485875 14 H 5.438295 4.666027 3.801169 3.175033 4.082627 15 H 4.698904 4.545024 2.629789 2.633284 3.704308 16 H 4.688032 3.740701 4.083252 2.071842 2.415468 11 12 13 14 15 11 H 0.000000 12 C 2.091642 0.000000 13 C 2.765081 1.507868 0.000000 14 H 3.474121 2.130151 1.086905 0.000000 15 H 2.444540 2.137569 1.084851 1.751214 0.000000 16 H 3.041125 1.076518 2.195827 2.551790 3.072877 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 0.123385 0.765909 1.075882 2 1 0 -0.291103 1.176671 1.992854 3 1 0 1.190439 0.961430 1.084308 4 6 0 -0.516084 1.446182 -0.108168 5 6 0 0.123385 2.184290 -0.989383 6 1 0 -0.383041 2.647552 -1.814494 7 1 0 1.182172 2.353851 -0.924889 8 1 0 -1.577430 1.296129 -0.207766 9 6 0 -0.123385 -2.184290 -0.989383 10 1 0 0.383041 -2.647552 -1.814494 11 1 0 -1.182172 -2.353851 -0.924889 12 6 0 0.516084 -1.446182 -0.108168 13 6 0 -0.123385 -0.765909 1.075882 14 1 0 0.291103 -1.176671 1.992854 15 1 0 -1.190439 -0.961430 1.084308 16 1 0 1.577430 -1.296129 -0.207766 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224401 2.1935267 1.7868489 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 218.7656546542 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\jcw311\Y3 PHYSICAL COMP\chair_ts_irc_improve1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 -0.008211 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) = -231.691659042 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 0.000287928 -0.000158591 0.000044295 2 1 -0.000168323 -0.000020907 0.000144820 3 1 0.000027118 0.000038689 0.000059669 4 6 0.000168771 -0.000180917 -0.000190464 5 6 -0.000081820 0.000240226 0.000002770 6 1 -0.000050258 -0.000026984 -0.000027348 7 1 -0.000015650 0.000020933 0.000289100 8 1 0.000112292 0.000086914 -0.000238138 9 6 0.000082909 0.000239853 -0.000002761 10 1 0.000050135 -0.000027212 0.000027347 11 1 0.000015745 0.000020872 -0.000289099 12 6 -0.000169591 -0.000180156 0.000190457 13 6 -0.000288645 -0.000157280 -0.000044301 14 1 0.000168226 -0.000021666 -0.000144821 15 1 -0.000026942 0.000038813 -0.000059667 16 1 -0.000111896 0.000087414 0.000238141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289100 RMS 0.000143264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000544635 RMS 0.000156480 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 6.2641D-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 0.29941 0.31563 0.31641 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36429 0.36610 0.36812 0.36813 0.40108 Eigenvalues --- 0.62983 0.67098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.98357387D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14570 -0.37655 0.23085 Iteration 1 RMS(Cart)= 0.00839970 RMS(Int)= 0.00001878 Iteration 2 RMS(Cart)= 0.00002958 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 ClnCor: largest displacement from symmetrization is 9.10D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R2 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R3 2.84946 0.00010 -0.00005 0.00043 0.00039 2.84985 R4 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R5 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R6 2.03432 0.00024 0.00011 0.00031 0.00041 2.03474 R7 2.02817 0.00002 -0.00001 0.00004 0.00004 2.02820 R8 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R9 2.02817 0.00002 -0.00001 0.00004 0.00004 2.02820 R10 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R11 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R12 2.84946 0.00010 -0.00005 0.00043 0.00039 2.84985 R13 2.03432 0.00024 0.00011 0.00031 0.00041 2.03474 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 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A2 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A3 1.88857 0.00030 0.00017 0.00151 0.00167 1.89024 A4 1.91976 0.00018 0.00000 -0.00001 -0.00001 1.91975 A5 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A6 1.95838 -0.00054 -0.00037 -0.00115 -0.00151 1.95687 A7 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A8 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A9 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A10 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A11 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A12 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A13 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A14 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A15 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A16 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A17 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A18 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A19 1.95838 -0.00054 -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 2.03925 -0.00004 -0.00207 -0.01072 -0.01279 2.02646 D2 -1.10056 -0.00008 -0.00304 -0.00972 -0.01276 -1.11332 D3 -0.01631 -0.00005 -0.00240 -0.00985 -0.01224 -0.02856 D4 3.12706 -0.00009 -0.00337 -0.00885 -0.01221 3.11485 D5 -2.14909 0.00004 -0.00193 -0.00980 -0.01173 -2.16082 D6 0.99429 0.00001 -0.00290 -0.00880 -0.01170 0.98259 D7 -3.06086 -0.00003 -0.00228 0.00779 0.00551 -3.05535 D8 -0.95512 -0.00007 -0.00209 0.00765 0.00556 -0.94955 D9 1.08500 0.00003 -0.00192 0.00817 0.00625 1.09125 D10 -1.02075 0.00007 -0.00211 0.00831 0.00619 -1.01455 D11 1.08500 0.00003 -0.00192 0.00817 0.00625 1.09125 D12 3.12511 0.00013 -0.00174 0.00868 0.00694 3.13205 D13 1.11658 0.00001 -0.00248 0.00793 0.00545 1.12203 D14 -3.06086 -0.00003 -0.00228 0.00779 0.00551 -3.05535 D15 -1.02075 0.00007 -0.00211 0.00831 0.00619 -1.01455 D16 -3.13994 0.00003 -0.00031 0.00218 0.00188 -3.13807 D17 0.00552 -0.00001 0.00035 -0.00077 -0.00042 0.00511 D18 -0.00021 0.00007 0.00070 0.00114 0.00184 0.00164 D19 -3.13792 0.00002 0.00136 -0.00181 -0.00045 -3.13837 D20 -3.13994 0.00003 -0.00031 0.00218 0.00188 -3.13807 D21 -0.00021 0.00007 0.00070 0.00114 0.00184 0.00164 D22 0.00552 -0.00001 0.00035 -0.00077 -0.00042 0.00511 D23 -3.13792 0.00002 0.00136 -0.00181 -0.00045 -3.13837 D24 -2.14909 0.00004 -0.00193 -0.00980 -0.01173 -2.16082 D25 2.03925 -0.00004 -0.00207 -0.01072 -0.01279 2.02646 D26 -0.01631 -0.00005 -0.00240 -0.00985 -0.01224 -0.02856 D27 0.99429 0.00001 -0.00290 -0.00880 -0.01170 0.98259 D28 -1.10056 -0.00008 -0.00304 -0.00972 -0.01276 -1.11332 D29 3.12706 -0.00009 -0.00337 -0.00885 -0.01221 3.11485 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.027319 0.001800 NO RMS Displacement 0.008405 0.001200 NO Predicted change in Energy=-4.906327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734469 -1.071359 0.256328 2 1 0 -1.214638 -1.988096 -0.076114 3 1 0 -0.739376 -1.076245 1.341233 4 6 0 -1.513412 0.113341 -0.257501 5 6 0 -2.136197 0.991446 0.498733 6 1 0 -2.679788 1.816088 0.078728 7 1 0 -2.127646 0.923628 1.571053 8 1 0 -1.542203 0.216279 -1.328920 9 6 0 2.140676 0.981756 -0.498698 10 1 0 2.688005 1.803907 -0.078664 11 1 0 2.131818 0.914016 -1.571021 12 6 0 1.513911 0.106460 0.257505 13 6 0 0.729598 -1.074673 -0.256366 14 1 0 1.205601 -1.993592 0.076043 15 1 0 0.734483 -1.079543 -1.341272 16 1 0 1.543170 0.209228 1.328927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086962 0.000000 3 H 1.084927 1.751062 0.000000 4 C 1.508073 2.130306 2.137802 0.000000 5 C 2.505746 3.171339 2.633679 1.315607 0.000000 6 H 3.486138 4.079517 3.704688 2.091132 1.073280 7 H 2.765758 3.467691 2.445323 2.092238 1.074497 8 H 2.196237 2.556578 3.073251 1.076738 2.072204 9 C 3.612728 4.500748 3.989413 3.763599 4.391651 10 H 4.482488 5.441500 4.696629 4.532317 4.926094 11 H 3.936561 4.675015 4.548199 3.956528 4.744030 12 C 2.538202 3.455929 2.765964 3.070824 3.763599 13 C 1.551244 2.155664 2.170302 2.538202 3.612728 14 H 2.155664 2.425023 2.495028 3.455929 4.500748 15 H 2.170302 2.495028 3.060735 2.765964 3.989413 16 H 2.824537 3.795771 2.619658 3.445089 3.852119 6 7 8 9 10 6 H 0.000000 7 H 1.824385 0.000000 8 H 2.415567 3.041863 0.000000 9 C 4.926094 4.744030 3.852119 0.000000 10 H 5.370114 5.165942 4.688109 1.073280 0.000000 11 H 5.165942 5.292991 3.747517 1.074497 1.824385 12 C 4.532317 3.956528 3.445089 1.315607 2.091132 13 C 4.482488 3.936561 2.824537 2.505746 3.486138 14 H 5.441500 4.675015 3.795771 3.171339 4.079517 15 H 4.696629 4.548199 2.619658 2.633679 3.704688 16 H 4.688109 3.747517 4.072312 2.072204 2.415567 11 12 13 14 15 11 H 0.000000 12 C 2.092238 0.000000 13 C 2.765758 1.508073 0.000000 14 H 3.467691 2.130306 1.086962 0.000000 15 H 2.445323 2.137802 1.084927 1.751062 0.000000 16 H 3.041863 1.076738 2.196237 2.556578 3.073251 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 0.128303 0.764937 1.073616 2 1 0 -0.280486 1.179624 1.991447 3 1 0 1.196617 0.954008 1.078495 4 6 0 -0.510825 1.447946 -0.109303 5 6 0 0.128303 2.192074 -0.986006 6 1 0 -0.378249 2.658281 -1.809404 7 1 0 1.186526 2.365607 -0.918227 8 1 0 -1.571612 1.294592 -0.212156 9 6 0 -0.128303 -2.192074 -0.986006 10 1 0 0.378249 -2.658281 -1.809404 11 1 0 -1.186526 -2.365607 -0.918227 12 6 0 0.510825 -1.447946 -0.109303 13 6 0 -0.128303 -0.764937 1.073616 14 1 0 0.280486 -1.179624 1.991447 15 1 0 -1.196617 -0.954008 1.078495 16 1 0 1.571612 -1.294592 -0.212156 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477906 2.1837444 1.7825018 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 218.7039330918 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\jcw311\Y3 PHYSICAL COMP\chair_ts_irc_improve1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001306 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) = -231.691665678 A.U. after 9 cycles NFock= 9 Conv=0.61D-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 0.000179917 -0.000140346 -0.000089861 2 1 -0.000072657 0.000001535 0.000048957 3 1 0.000035534 0.000024232 0.000001865 4 6 0.000033775 0.000024055 -0.000008719 5 6 -0.000118775 0.000006130 -0.000014690 6 1 0.000019788 0.000013359 -0.000007820 7 1 0.000047936 0.000042254 0.000073446 8 1 0.000070991 0.000028336 -0.000064515 9 6 0.000118801 0.000005591 0.000014690 10 1 -0.000019727 0.000013448 0.000007820 11 1 -0.000047744 0.000042473 -0.000073444 12 6 -0.000033665 0.000024208 0.000008720 13 6 -0.000180552 -0.000139531 0.000089856 14 1 0.000072663 0.000001207 -0.000048957 15 1 -0.000035423 0.000024394 -0.000001864 16 1 -0.000070862 0.000028655 0.000064516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180552 RMS 0.000066440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265877 RMS 0.000072898 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 1.3917D-01 Trust test= 1.35D+00 RLast= 4.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00310 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03512 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12674 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16095 0.21308 0.21965 Eigenvalues --- 0.22000 0.22619 0.28736 0.31563 0.31580 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37792 Eigenvalues --- 0.62983 0.65038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.55899245D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13733 0.00472 -0.47895 0.33691 Iteration 1 RMS(Cart)= 0.00229254 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 ClnCor: largest displacement from symmetrization is 3.90D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R2 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R3 2.84985 0.00007 -0.00001 0.00037 0.00036 2.85021 R4 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R5 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R6 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R7 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R8 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R9 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R10 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R11 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R12 2.84985 0.00007 -0.00001 0.00037 0.00036 2.85021 R13 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 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 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A2 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A3 1.89024 0.00015 0.00066 0.00095 0.00161 1.89185 A4 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A5 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A6 1.95687 -0.00027 -0.00099 -0.00035 -0.00134 1.95553 A7 2.18095 0.00005 -0.00010 0.00039 0.00029 2.18124 A8 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A9 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08918 A10 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A11 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A12 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A13 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A14 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A15 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A16 2.18095 0.00005 -0.00010 0.00039 0.00029 2.18124 A17 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08918 A18 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A19 1.95687 -0.00027 -0.00099 -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 2.02646 0.00000 -0.00125 -0.00155 -0.00280 2.02366 D2 -1.11332 -0.00003 -0.00289 -0.00103 -0.00391 -1.11723 D3 -0.02856 -0.00003 -0.00170 -0.00109 -0.00279 -0.03134 D4 3.11485 -0.00006 -0.00334 -0.00056 -0.00390 3.11095 D5 -2.16082 0.00006 -0.00082 -0.00061 -0.00144 -2.16225 D6 0.98259 0.00003 -0.00247 -0.00008 -0.00255 0.98004 D7 -3.05535 -0.00004 0.00026 -0.00115 -0.00089 -3.05624 D8 -0.94955 -0.00004 0.00051 -0.00079 -0.00028 -0.94983 D9 1.09125 0.00002 0.00097 -0.00050 0.00048 1.09172 D10 -1.01455 0.00001 0.00072 -0.00086 -0.00014 -1.01469 D11 1.09125 0.00002 0.00097 -0.00050 0.00048 1.09172 D12 3.13205 0.00007 0.00143 -0.00021 0.00123 3.13327 D13 1.12203 -0.00004 0.00001 -0.00151 -0.00150 1.12054 D14 -3.05535 -0.00004 0.00026 -0.00115 -0.00089 -3.05624 D15 -1.01455 0.00001 0.00072 -0.00086 -0.00014 -1.01469 D16 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 D17 0.00511 0.00004 0.00008 0.00064 0.00072 0.00582 D18 0.00164 0.00000 0.00125 -0.00110 0.00016 0.00179 D19 -3.13837 0.00007 0.00179 0.00009 0.00188 -3.13650 D20 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 D21 0.00164 0.00000 0.00125 -0.00110 0.00016 0.00179 D22 0.00511 0.00004 0.00008 0.00064 0.00072 0.00582 D23 -3.13837 0.00007 0.00179 0.00009 0.00188 -3.13650 D24 -2.16082 0.00006 -0.00082 -0.00061 -0.00144 -2.16225 D25 2.02646 0.00000 -0.00125 -0.00155 -0.00280 2.02366 D26 -0.02856 -0.00003 -0.00170 -0.00109 -0.00279 -0.03134 D27 0.98259 0.00003 -0.00247 -0.00008 -0.00255 0.98004 D28 -1.11332 -0.00003 -0.00289 -0.00103 -0.00391 -1.11723 D29 3.11485 -0.00006 -0.00334 -0.00056 -0.00390 3.11095 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008490 0.001800 NO RMS Displacement 0.002294 0.001200 NO Predicted change in Energy=-1.337981D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734212 -1.072631 0.256605 2 1 0 -1.216059 -1.988820 -0.074959 3 1 0 -0.738410 -1.076893 1.341520 4 6 0 -1.511550 0.113417 -0.257108 5 6 0 -2.134804 0.991464 0.498915 6 1 0 -2.676264 1.817396 0.078665 7 1 0 -2.127505 0.923204 1.571314 8 1 0 -1.537711 0.217920 -1.328532 9 6 0 2.139284 0.981780 -0.498880 10 1 0 2.684487 1.805231 -0.078601 11 1 0 2.131675 0.913593 -1.571281 12 6 0 1.512050 0.106545 0.257111 13 6 0 0.729335 -1.075944 -0.256643 14 1 0 1.207019 -1.994322 0.074888 15 1 0 0.733514 -1.080186 -1.341558 16 1 0 1.538684 0.210889 1.328539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086974 0.000000 3 H 1.084932 1.751049 0.000000 4 C 1.508266 2.130703 2.137801 0.000000 5 C 2.506164 3.171043 2.634008 1.315668 0.000000 6 H 3.486472 4.079593 3.704995 2.091135 1.073291 7 H 2.766421 3.467107 2.445972 2.092434 1.074594 8 H 2.196313 2.558242 3.073206 1.076826 2.072306 9 C 3.612248 4.501388 3.988274 3.760465 4.389022 10 H 4.481290 5.441424 4.694636 4.527784 4.921515 11 H 3.936948 4.676569 4.547948 3.954797 4.742850 12 C 2.536957 3.455923 2.764243 3.067022 3.760465 13 C 1.550937 2.156597 2.169885 2.536957 3.612248 14 H 2.156597 2.427713 2.496142 3.455923 4.501388 15 H 2.169885 2.496142 3.060307 2.764243 3.988274 16 H 2.821795 3.794357 2.616049 3.439144 3.846049 6 7 8 9 10 6 H 0.000000 7 H 1.824477 0.000000 8 H 2.415540 3.042103 0.000000 9 C 4.921515 4.742850 3.846049 0.000000 10 H 5.363072 5.162893 4.680688 1.073291 0.000000 11 H 5.162893 5.293072 3.742630 1.074594 1.824477 12 C 4.527784 3.954797 3.439144 1.315668 2.091135 13 C 4.481290 3.936948 2.821795 2.506164 3.486472 14 H 5.441424 4.676569 3.794357 3.171043 4.079593 15 H 4.694636 4.547948 2.616049 2.634008 3.704995 16 H 4.680688 3.742630 4.065007 2.072306 2.415540 11 12 13 14 15 11 H 0.000000 12 C 2.092434 0.000000 13 C 2.766421 1.508266 0.000000 14 H 3.467107 2.130703 1.086974 0.000000 15 H 2.445972 2.137801 1.084932 1.751049 0.000000 16 H 3.042103 1.076826 2.196313 2.558242 3.073206 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 0.128566 0.764737 1.074634 2 1 0 -0.279672 1.181199 1.991920 3 1 0 1.196997 0.953188 1.078886 4 6 0 -0.510222 1.446143 -0.109638 5 6 0 0.128566 2.190742 -0.986281 6 1 0 -0.377899 2.654774 -1.810975 7 1 0 1.186642 2.365594 -0.918057 8 1 0 -1.570557 1.290125 -0.214062 9 6 0 -0.128566 -2.190742 -0.986281 10 1 0 0.377899 -2.654774 -1.810975 11 1 0 -1.186642 -2.365594 -0.918057 12 6 0 0.510222 -1.446143 -0.109638 13 6 0 -0.128566 -0.764737 1.074634 14 1 0 0.279672 -1.181199 1.991920 15 1 0 -1.196997 -0.953188 1.078886 16 1 0 1.570557 -1.290125 -0.214062 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429902 2.1870197 1.7840727 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 218.7375548304 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\jcw311\Y3 PHYSICAL COMP\chair_ts_irc_improve1.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 0.000047193 -0.000021740 0.000011033 2 1 0.000014028 0.000013004 -0.000009945 3 1 0.000002198 -0.000001856 0.000010904 4 6 -0.000021189 0.000030446 -0.000009460 5 6 0.000026277 0.000001790 0.000005457 6 1 -0.000004101 -0.000010640 -0.000000983 7 1 -0.000009121 -0.000002178 -0.000002232 8 1 0.000006336 -0.000008967 -0.000002291 9 6 -0.000026268 0.000001910 -0.000005457 10 1 0.000004053 -0.000010659 0.000000983 11 1 0.000009111 -0.000002219 0.000002232 12 6 0.000021327 0.000030349 0.000009461 13 6 -0.000047291 -0.000021525 -0.000011034 14 1 -0.000013969 0.000013067 0.000009946 15 1 -0.000002207 -0.000001845 -0.000010904 16 1 -0.000006376 -0.000008938 0.000002290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047291 RMS 0.000015748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057329 RMS 0.000010059 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= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.4952D-02 Trust test= 9.84D-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 0.03546 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 0.19915 0.21963 Eigenvalues --- 0.22000 0.22428 0.27938 0.31563 0.31572 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37556 Eigenvalues --- 0.62983 0.65043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.67277285D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88851 0.14283 -0.00119 -0.07210 0.04196 Iteration 1 RMS(Cart)= 0.00081395 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 2.87D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R2 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R3 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R4 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R5 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R6 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R7 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R8 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R9 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R10 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R11 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R12 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R13 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 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 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A2 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A3 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A4 1.91951 0.00001 0.00002 0.00004 0.00007 1.91958 A5 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A6 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A7 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A8 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01271 A9 2.08918 0.00001 0.00002 0.00004 0.00007 2.08924 A10 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A11 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A12 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A13 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A14 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A15 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A16 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A17 2.08918 0.00001 0.00002 0.00004 0.00007 2.08924 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 0.00004 0.00007 1.91958 A24 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 D1 2.02366 0.00001 -0.00065 0.00001 -0.00064 2.02302 D2 -1.11723 0.00001 -0.00069 0.00013 -0.00056 -1.11779 D3 -0.03134 0.00000 -0.00069 -0.00005 -0.00074 -0.03208 D4 3.11095 0.00000 -0.00073 0.00007 -0.00066 3.11029 D5 -2.16225 -0.00001 -0.00074 -0.00009 -0.00083 -2.16308 D6 0.98004 -0.00001 -0.00078 0.00003 -0.00075 0.97929 D7 -3.05624 0.00000 -0.00029 -0.00042 -0.00072 -3.05695 D8 -0.94983 -0.00001 -0.00032 -0.00054 -0.00086 -0.95069 D9 1.09172 0.00000 -0.00036 -0.00046 -0.00081 1.09091 D10 -1.01469 0.00000 -0.00033 -0.00034 -0.00066 -1.01535 D11 1.09172 0.00000 -0.00036 -0.00046 -0.00081 1.09091 D12 3.13327 0.00000 -0.00039 -0.00037 -0.00076 3.13252 D13 1.12054 0.00001 -0.00026 -0.00031 -0.00057 1.11997 D14 -3.05624 0.00000 -0.00029 -0.00042 -0.00072 -3.05695 D15 -1.01469 0.00000 -0.00033 -0.00034 -0.00066 -1.01535 D16 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D17 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D18 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D19 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D20 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D21 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D22 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D23 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D24 -2.16225 -0.00001 -0.00074 -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 0.002374 0.001800 NO RMS Displacement 0.000814 0.001200 YES Predicted change in Energy=-3.524963D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734159 -1.072521 0.256582 2 1 0 -1.216028 -1.988525 -0.075406 3 1 0 -0.738434 -1.077171 1.341510 4 6 0 -1.511330 0.113782 -0.256865 5 6 0 -2.135225 0.991208 0.499336 6 1 0 -2.676723 1.817187 0.079246 7 1 0 -2.128762 0.922180 1.571689 8 1 0 -1.536802 0.218918 -1.328245 9 6 0 2.139703 0.981523 -0.499301 10 1 0 2.684945 1.805020 -0.079181 11 1 0 2.132926 0.912563 -1.571656 12 6 0 1.511831 0.106911 0.256869 13 6 0 0.729283 -1.075834 -0.256620 14 1 0 1.206988 -1.994028 0.075335 15 1 0 0.733537 -1.080464 -1.341549 16 1 0 1.537780 0.211892 1.328253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086957 0.000000 3 H 1.084947 1.751089 0.000000 4 C 1.508290 2.130687 2.137882 0.000000 5 C 2.506171 3.170814 2.634098 1.315660 0.000000 6 H 3.486462 4.079338 3.705076 2.091101 1.073284 7 H 2.766452 3.466729 2.446098 2.092448 1.074592 8 H 2.196298 2.558380 3.073244 1.076828 2.072341 9 C 3.612414 4.501311 3.988794 3.760557 4.390032 10 H 4.481434 5.441378 4.695202 4.527757 4.922501 11 H 3.937409 4.676598 4.548658 3.955670 4.744714 12 C 2.536835 3.455788 2.764451 3.066507 3.760557 13 C 1.550822 2.156403 2.169842 2.536835 3.612414 14 H 2.156403 2.427706 2.495695 3.455788 4.501311 15 H 2.169842 2.495695 3.060313 2.764451 3.988794 16 H 2.821329 3.794146 2.615914 3.437920 3.845179 6 7 8 9 10 6 H 0.000000 7 H 1.824469 0.000000 8 H 2.415557 3.042139 0.000000 9 C 4.922501 4.744714 3.845179 0.000000 10 H 5.364023 5.164935 4.679640 1.073284 0.000000 11 H 5.164935 5.295536 3.742632 1.074592 1.824469 12 C 4.527757 3.955670 3.437920 1.315660 2.091101 13 C 4.481434 3.937409 2.821329 2.506171 3.486462 14 H 5.441378 4.676598 3.794146 3.170814 4.079338 15 H 4.695202 4.548658 2.615914 2.634098 3.705076 16 H 4.679640 3.742632 4.063260 2.072341 2.415557 11 12 13 14 15 11 H 0.000000 12 C 2.092448 0.000000 13 C 2.766452 1.508290 0.000000 14 H 3.466729 2.130687 1.086957 0.000000 15 H 2.446098 2.137882 1.084947 1.751089 0.000000 16 H 3.042139 1.076828 2.196298 2.558380 3.073244 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 0.764712 1.074571 2 1 0 -0.280402 1.181023 1.991673 3 1 0 1.196746 0.953509 1.079211 4 6 0 -0.510308 1.445840 -0.109956 5 6 0 0.128362 2.191259 -0.985977 6 1 0 -0.378069 2.655230 -1.810717 7 1 0 1.186207 2.367190 -0.916982 8 1 0 -1.570443 1.288887 -0.215014 9 6 0 -0.128362 -2.191259 -0.985977 10 1 0 0.378069 -2.655230 -1.810717 11 1 0 -1.186207 -2.367190 -0.916982 12 6 0 0.510308 -1.445840 -0.109956 13 6 0 -0.128362 -0.764712 1.074571 14 1 0 0.280402 -1.181023 1.991673 15 1 0 -1.196746 -0.953509 1.079211 16 1 0 1.570443 -1.288887 -0.215014 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446558 2.1866109 1.7839111 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 218.7382907838 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\jcw311\Y3 PHYSICAL COMP\chair_ts_irc_improve1.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 0.000009241 -0.000004936 -0.000002014 2 1 -0.000004060 0.000001342 -0.000000558 3 1 -0.000001417 0.000001251 -0.000002343 4 6 -0.000014599 0.000007102 0.000002975 5 6 -0.000005298 -0.000006956 -0.000000126 6 1 0.000002859 0.000003103 0.000000021 7 1 0.000002298 0.000001708 -0.000001495 8 1 0.000003520 -0.000002595 0.000001126 9 6 0.000005266 -0.000006980 0.000000126 10 1 -0.000002845 0.000003116 -0.000000021 11 1 -0.000002290 0.000001718 0.000001495 12 6 0.000014631 0.000007036 -0.000002974 13 6 -0.000009264 -0.000004894 0.000002014 14 1 0.000004066 0.000001323 0.000000558 15 1 0.000001423 0.000001244 0.000002343 16 1 -0.000003532 -0.000002579 -0.000001127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014631 RMS 0.000004739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010271 RMS 0.000003232 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=-3.52D-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 0.03735 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09391 Eigenvalues --- 0.12665 0.12760 0.15443 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20609 0.21963 Eigenvalues --- 0.22000 0.22805 0.28653 0.31563 0.32102 Eigenvalues --- 0.35190 0.35283 0.35410 0.35714 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37729 Eigenvalues --- 0.62983 0.65014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.60555497D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84559 0.15587 -0.00219 0.00470 -0.00398 Iteration 1 RMS(Cart)= 0.00009100 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.71D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R2 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R3 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R4 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R5 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R6 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R7 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R8 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R9 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R10 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R11 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 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 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A2 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A3 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A4 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A5 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A6 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A7 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A8 2.01271 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A9 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A10 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A11 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A13 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A14 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A15 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A16 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A17 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 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 2.02302 0.00000 -0.00010 0.00002 -0.00008 2.02294 D2 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D3 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D4 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D5 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D6 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D7 -3.05695 0.00000 -0.00005 0.00006 0.00000 -3.05695 D8 -0.95069 0.00000 -0.00003 0.00001 -0.00002 -0.95071 D9 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D10 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D11 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D12 3.13252 0.00000 -0.00006 0.00005 -0.00001 3.13251 D13 1.11997 0.00000 -0.00008 0.00011 0.00003 1.11999 D14 -3.05695 0.00000 -0.00005 0.00006 0.00000 -3.05695 D15 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D16 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D17 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D18 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D19 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D20 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D21 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D22 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D23 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D24 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D25 2.02302 0.00000 -0.00010 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=-2.404269D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0849 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5083 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5508 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3157 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0768 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0733 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0746 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0733 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3157 -DE/DX = 0.0 ! ! R12 R(12,13) 1.5083 -DE/DX = 0.0 ! ! R13 R(12,16) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,14) 1.087 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4615 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2943 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.389 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9836 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.5498 -DE/DX = 0.0 ! ! A6 A(4,1,13) 112.0405 -DE/DX = 0.0 ! ! A7 A(1,4,5) 124.9751 -DE/DX = 0.0 ! ! A8 A(1,4,8) 115.3201 -DE/DX = 0.0 ! ! A9 A(5,4,8) 119.7048 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.8382 -DE/DX = 0.0 ! ! A11 A(4,5,7) 121.8623 -DE/DX = 0.0 ! ! A12 A(6,5,7) 116.2993 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.2993 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8382 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.8623 -DE/DX = 0.0 ! ! A16 A(9,12,13) 124.9751 -DE/DX = 0.0 ! ! A17 A(9,12,16) 119.7048 -DE/DX = 0.0 ! ! A18 A(13,12,16) 115.3201 -DE/DX = 0.0 ! ! A19 A(1,13,12) 112.0405 -DE/DX = 0.0 ! ! A20 A(1,13,14) 108.389 -DE/DX = 0.0 ! ! A21 A(1,13,15) 109.5498 -DE/DX = 0.0 ! ! A22 A(12,13,14) 109.2943 -DE/DX = 0.0 ! ! A23 A(12,13,15) 109.9836 -DE/DX = 0.0 ! ! A24 A(14,13,15) 107.4615 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 115.9106 -DE/DX = 0.0 ! ! D2 D(2,1,4,8) -64.0447 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -1.8382 -DE/DX = 0.0 ! ! D4 D(3,1,4,8) 178.2065 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -123.9356 -DE/DX = 0.0 ! ! D6 D(13,1,4,8) 56.1091 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) -175.1506 -DE/DX = 0.0 ! ! D8 D(2,1,13,14) -54.4705 -DE/DX = 0.0 ! ! D9 D(2,1,13,15) 62.5047 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -58.1753 -DE/DX = 0.0 ! ! D11 D(3,1,13,14) 62.5047 -DE/DX = 0.0 ! ! D12 D(3,1,13,15) 179.4799 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 64.1694 -DE/DX = 0.0 ! ! D14 D(4,1,13,14) -175.1506 -DE/DX = 0.0 ! ! D15 D(4,1,13,15) -58.1753 -DE/DX = 0.0 ! ! D16 D(1,4,5,6) -179.8392 -DE/DX = 0.0 ! ! D17 D(1,4,5,7) 0.3267 -DE/DX = 0.0 ! ! D18 D(8,4,5,6) 0.1143 -DE/DX = 0.0 ! ! D19 D(8,4,5,7) -179.7198 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) -179.8392 -DE/DX = 0.0 ! ! D21 D(10,9,12,16) 0.1143 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) 0.3267 -DE/DX = 0.0 ! ! D23 D(11,9,12,16) -179.7198 -DE/DX = 0.0 ! ! D24 D(9,12,13,1) -123.9356 -DE/DX = 0.0 ! ! D25 D(9,12,13,14) 115.9106 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) -1.8382 -DE/DX = 0.0 ! ! D27 D(16,12,13,1) 56.1091 -DE/DX = 0.0 ! ! D28 D(16,12,13,14) -64.0447 -DE/DX = 0.0 ! ! D29 D(16,12,13,15) 178.2065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734159 -1.072521 0.256582 2 1 0 -1.216028 -1.988525 -0.075406 3 1 0 -0.738434 -1.077171 1.341510 4 6 0 -1.511330 0.113782 -0.256865 5 6 0 -2.135225 0.991208 0.499336 6 1 0 -2.676723 1.817187 0.079246 7 1 0 -2.128762 0.922180 1.571689 8 1 0 -1.536802 0.218918 -1.328245 9 6 0 2.139703 0.981523 -0.499301 10 1 0 2.684945 1.805020 -0.079181 11 1 0 2.132926 0.912563 -1.571656 12 6 0 1.511831 0.106911 0.256869 13 6 0 0.729283 -1.075834 -0.256620 14 1 0 1.206988 -1.994028 0.075335 15 1 0 0.733537 -1.080464 -1.341549 16 1 0 1.537780 0.211892 1.328253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086957 0.000000 3 H 1.084947 1.751089 0.000000 4 C 1.508290 2.130687 2.137882 0.000000 5 C 2.506171 3.170814 2.634098 1.315660 0.000000 6 H 3.486462 4.079338 3.705076 2.091101 1.073284 7 H 2.766452 3.466729 2.446098 2.092448 1.074592 8 H 2.196298 2.558380 3.073244 1.076828 2.072341 9 C 3.612414 4.501311 3.988794 3.760557 4.390032 10 H 4.481434 5.441378 4.695202 4.527757 4.922501 11 H 3.937409 4.676598 4.548658 3.955670 4.744714 12 C 2.536835 3.455788 2.764451 3.066507 3.760557 13 C 1.550822 2.156403 2.169842 2.536835 3.612414 14 H 2.156403 2.427706 2.495695 3.455788 4.501311 15 H 2.169842 2.495695 3.060313 2.764451 3.988794 16 H 2.821329 3.794146 2.615914 3.437920 3.845179 6 7 8 9 10 6 H 0.000000 7 H 1.824469 0.000000 8 H 2.415557 3.042139 0.000000 9 C 4.922501 4.744714 3.845179 0.000000 10 H 5.364023 5.164935 4.679640 1.073284 0.000000 11 H 5.164935 5.295536 3.742632 1.074592 1.824469 12 C 4.527757 3.955670 3.437920 1.315660 2.091101 13 C 4.481434 3.937409 2.821329 2.506171 3.486462 14 H 5.441378 4.676598 3.794146 3.170814 4.079338 15 H 4.695202 4.548658 2.615914 2.634098 3.705076 16 H 4.679640 3.742632 4.063260 2.072341 2.415557 11 12 13 14 15 11 H 0.000000 12 C 2.092448 0.000000 13 C 2.766452 1.508290 0.000000 14 H 3.466729 2.130687 1.086957 0.000000 15 H 2.446098 2.137882 1.084947 1.751089 0.000000 16 H 3.042139 1.076828 2.196298 2.558380 3.073244 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 0.764712 1.074571 2 1 0 -0.280402 1.181023 1.991673 3 1 0 1.196746 0.953509 1.079211 4 6 0 -0.510308 1.445840 -0.109956 5 6 0 0.128362 2.191259 -0.985977 6 1 0 -0.378069 2.655230 -1.810717 7 1 0 1.186207 2.367190 -0.916982 8 1 0 -1.570443 1.288887 -0.215014 9 6 0 -0.128362 -2.191259 -0.985977 10 1 0 0.378069 -2.655230 -1.810717 11 1 0 -1.186207 -2.367190 -0.916982 12 6 0 0.510308 -1.445840 -0.109956 13 6 0 -0.128362 -0.764712 1.074571 14 1 0 0.280402 -1.181023 1.991673 15 1 0 -1.196746 -0.953509 1.079211 16 1 0 1.570443 -1.288887 -0.215014 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446558 2.1866109 1.7839111 ********************************************************************** 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 5.458653 0.387702 0.391223 0.267077 -0.078349 0.002631 2 H 0.387702 0.503809 -0.023223 -0.048812 0.000533 -0.000064 3 H 0.391223 -0.023223 0.501007 -0.050528 0.001954 0.000056 4 C 0.267077 -0.048812 -0.050528 5.266748 0.549010 -0.051146 5 C -0.078349 0.000533 0.001954 0.549010 5.187656 0.396374 6 H 0.002631 -0.000064 0.000056 -0.051146 0.396374 0.467188 7 H -0.001964 0.000080 0.002358 -0.055068 0.399978 -0.021818 8 H -0.041260 -0.000154 0.002267 0.398152 -0.040205 -0.002165 9 C 0.000848 -0.000049 0.000080 0.000696 -0.000064 0.000004 10 H -0.000071 0.000001 0.000001 0.000006 0.000004 0.000000 11 H 0.000001 0.000000 0.000004 0.000027 0.000000 0.000000 12 C -0.090307 0.003923 -0.001258 0.001762 0.000696 0.000006 13 C 0.248416 -0.045026 -0.041200 -0.090307 0.000848 -0.000071 14 H -0.045026 -0.001409 -0.001294 0.003923 -0.000049 0.000001 15 H -0.041200 -0.001294 0.002908 -0.001258 0.000080 0.000001 16 H -0.000404 -0.000024 0.001946 0.000186 0.000060 0.000001 7 8 9 10 11 12 1 C -0.001964 -0.041260 0.000848 -0.000071 0.000001 -0.090307 2 H 0.000080 -0.000154 -0.000049 0.000001 0.000000 0.003923 3 H 0.002358 0.002267 0.000080 0.000001 0.000004 -0.001258 4 C -0.055068 0.398152 0.000696 0.000006 0.000027 0.001762 5 C 0.399978 -0.040205 -0.000064 0.000004 0.000000 0.000696 6 H -0.021818 -0.002165 0.000004 0.000000 0.000000 0.000006 7 H 0.472004 0.002328 0.000000 0.000000 0.000000 0.000027 8 H 0.002328 0.461019 0.000060 0.000001 0.000028 0.000186 9 C 0.000000 0.000060 5.187656 0.396374 0.399978 0.549010 10 H 0.000000 0.000001 0.396374 0.467188 -0.021818 -0.051146 11 H 0.000000 0.000028 0.399978 -0.021818 0.472004 -0.055068 12 C 0.000027 0.000186 0.549010 -0.051146 -0.055068 5.266748 13 C 0.000001 -0.000404 -0.078349 0.002631 -0.001964 0.267077 14 H 0.000000 -0.000024 0.000533 -0.000064 0.000080 -0.048812 15 H 0.000004 0.001946 0.001954 0.000056 0.002358 -0.050528 16 H 0.000028 0.000019 -0.040205 -0.002165 0.002328 0.398152 13 14 15 16 1 C 0.248416 -0.045026 -0.041200 -0.000404 2 H -0.045026 -0.001409 -0.001294 -0.000024 3 H -0.041200 -0.001294 0.002908 0.001946 4 C -0.090307 0.003923 -0.001258 0.000186 5 C 0.000848 -0.000049 0.000080 0.000060 6 H -0.000071 0.000001 0.000001 0.000001 7 H 0.000001 0.000000 0.000004 0.000028 8 H -0.000404 -0.000024 0.001946 0.000019 9 C -0.078349 0.000533 0.001954 -0.040205 10 H 0.002631 -0.000064 0.000056 -0.002165 11 H -0.001964 0.000080 0.002358 0.002328 12 C 0.267077 -0.048812 -0.050528 0.398152 13 C 5.458653 0.387702 0.391223 -0.041260 14 H 0.387702 0.503809 -0.023223 -0.000154 15 H 0.391223 -0.023223 0.501007 0.002267 16 H -0.041260 -0.000154 0.002267 0.461019 Mulliken charges: 1 1 C -0.457970 2 H 0.224008 3 H 0.213698 4 C -0.190465 5 C -0.418525 6 H 0.209003 7 H 0.202042 8 H 0.218208 9 C -0.418525 10 H 0.209003 11 H 0.202042 12 C -0.190465 13 C -0.457970 14 H 0.224008 15 H 0.213698 16 H 0.218208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020263 4 C 0.027743 5 C -0.007480 9 C -0.007480 12 C 0.027743 13 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= -710.6059 ZZZZ= -250.2975 XXXY= 11.0234 XXXZ= 0.0000 YYYX= 18.4560 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3869 XXZZ= -59.5115 YYZZ= -136.8242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.6524 N-N= 2.187382907838D+02 E-N=-9.757276615861D+02 KE= 2.312793204659D+02 Symmetry A KE= 1.166988397971D+02 Symmetry B KE= 1.145804806688D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RHF|3-21G|C6H10|JCW311|12-Mar-2014 |0||# opt hf/3-21g geom=connectivity||chair_ts_irc_improvement_1||0,1| C,-0.734158747,-1.0725209834,0.2565816818|H,-1.2160275473,-1.988525043 1,-0.0754056031|H,-0.7384342351,-1.0771708331,1.3415099698|C,-1.511329 5696,0.1137824785,-0.2568649984|C,-2.1352250019,0.9912084159,0.4993357 947|H,-2.6767233932,1.8171874474,0.0792457669|H,-2.1287617368,0.922179 9621,1.5716889899|H,-1.5368015698,0.2189180497,-1.3282452239|C,2.13970 29382,0.9815229339,-0.4993007849|H,2.6849453262,1.8050203046,-0.079181 3751|H,2.1329264651,0.9125627354,-1.5716564381|C,1.5118307149,0.106911 3305,0.2568687992|C,0.7292826046,-1.0758335744,-0.2566200808|H,1.20698 81255,-1.9940275115,0.0753345317|H,0.733537028,-1.0804641338,-1.341548 5341|H,1.537779639,0.211892017,1.3282527674||Version=EM64W-G09RevD.01| State=1-A|HF=-231.691667|RMSD=4.693e-009|RMSF=4.739e-006|Dipole=-0.000 3398,-0.1497259,-0.0000027|Quadrupole=-2.2073353,0.3270701,1.8802651,0 .0057505,0.1178926,-0.0002953|PG=C02 [X(C6H10)]||@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 13:27:11 2014.