Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5696. 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 04-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\Opt to Min of Final IRC structure_HF.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ Opt to Min of Final IRC structure_HF ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.06803 -1.01943 0.45482 H 1.98893 -1.02466 1.52685 H 2.61659 -1.83013 0.01448 C 1.51913 -0.07425 -0.2778 H 1.61521 -0.10659 -1.35038 C 0.72889 1.09088 0.26232 H 1.2033 2.01977 -0.04285 H 0.72417 1.06736 1.34694 C -2.06486 -1.02585 -0.45481 H -1.98573 -1.03084 -1.52684 H -2.6109 -1.83825 -0.01447 C -1.51889 -0.07896 0.2778 H -1.61487 -0.1116 1.35038 C -0.73227 1.08861 -0.26233 H -1.20957 2.01603 0.04284 H -0.72748 1.0651 -1.34695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.075 estimate D2E/DX2 ! ! R2 R(1,3) 1.0733 estimate D2E/DX2 ! ! R3 R(1,4) 1.3158 estimate D2E/DX2 ! ! R4 R(4,5) 1.0774 estimate D2E/DX2 ! ! R5 R(4,6) 1.5079 estimate D2E/DX2 ! ! R6 R(6,7) 1.0868 estimate D2E/DX2 ! ! R7 R(6,8) 1.0849 estimate D2E/DX2 ! ! R8 R(6,14) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.075 estimate D2E/DX2 ! ! R10 R(9,11) 1.0733 estimate D2E/DX2 ! ! R11 R(9,12) 1.3158 estimate D2E/DX2 ! ! R12 R(12,13) 1.0774 estimate D2E/DX2 ! ! R13 R(12,14) 1.5079 estimate D2E/DX2 ! ! R14 R(14,15) 1.0868 estimate D2E/DX2 ! ! R15 R(14,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3001 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8741 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8254 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.7052 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.0449 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.2484 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.3343 estimate D2E/DX2 ! ! A8 A(4,6,8) 110.0987 estimate D2E/DX2 ! ! A9 A(4,6,14) 111.7809 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5276 estimate D2E/DX2 ! ! A11 A(7,6,14) 108.4945 estimate D2E/DX2 ! ! A12 A(8,6,14) 109.4956 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.3001 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.8742 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.8254 estimate D2E/DX2 ! ! A16 A(9,12,13) 119.7052 estimate D2E/DX2 ! ! A17 A(9,12,14) 125.0448 estimate D2E/DX2 ! ! A18 A(13,12,14) 115.2485 estimate D2E/DX2 ! ! A19 A(6,14,12) 111.7809 estimate D2E/DX2 ! ! A20 A(6,14,15) 108.4944 estimate D2E/DX2 ! ! A21 A(6,14,16) 109.4956 estimate D2E/DX2 ! ! A22 A(12,14,15) 109.3343 estimate D2E/DX2 ! ! A23 A(12,14,16) 110.0988 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.5276 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.6329 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.1013 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1322 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.6638 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 121.0191 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 3.0982 estimate D2E/DX2 ! ! D7 D(1,4,6,14) -118.834 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -59.4307 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -177.3517 estimate D2E/DX2 ! ! D10 D(5,4,6,14) 60.7162 estimate D2E/DX2 ! ! D11 D(4,6,14,12) 67.1913 estimate D2E/DX2 ! ! D12 D(4,6,14,15) -172.1713 estimate D2E/DX2 ! ! D13 D(4,6,14,16) -55.087 estimate D2E/DX2 ! ! D14 D(7,6,14,12) -172.1711 estimate D2E/DX2 ! ! D15 D(7,6,14,15) -51.5337 estimate D2E/DX2 ! ! D16 D(7,6,14,16) 65.5505 estimate D2E/DX2 ! ! D17 D(8,6,14,12) -55.0869 estimate D2E/DX2 ! ! D18 D(8,6,14,15) 65.5506 estimate D2E/DX2 ! ! D19 D(8,6,14,16) -177.3652 estimate D2E/DX2 ! ! D20 D(10,9,12,13) -179.6329 estimate D2E/DX2 ! ! D21 D(10,9,12,14) -0.1014 estimate D2E/DX2 ! ! D22 D(11,9,12,13) 0.1323 estimate D2E/DX2 ! ! D23 D(11,9,12,14) 179.6638 estimate D2E/DX2 ! ! D24 D(9,12,14,6) -118.834 estimate D2E/DX2 ! ! D25 D(9,12,14,15) 121.0192 estimate D2E/DX2 ! ! D26 D(9,12,14,16) 3.0982 estimate D2E/DX2 ! ! D27 D(13,12,14,6) 60.7161 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -59.4307 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -177.3517 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.068034 -1.019429 0.454816 2 1 0 1.988926 -1.024660 1.526847 3 1 0 2.616593 -1.830125 0.014477 4 6 0 1.519128 -0.074246 -0.277803 5 1 0 1.615206 -0.106590 -1.350383 6 6 0 0.728885 1.090880 0.262322 7 1 0 1.203301 2.019774 -0.042848 8 1 0 0.724170 1.067362 1.346944 9 6 0 -2.064857 -1.025850 -0.454812 10 1 0 -1.985734 -1.030840 -1.526843 11 1 0 -2.610895 -1.838245 -0.014469 12 6 0 -1.518890 -0.078963 0.277804 13 1 0 -1.614867 -0.111602 1.350383 14 6 0 -0.732270 1.088609 -0.262327 15 1 0 -1.209569 2.016026 0.042840 16 1 0 -0.727482 1.065102 -1.346948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074959 0.000000 3 H 1.073333 1.824830 0.000000 4 C 1.315826 2.093026 2.091164 0.000000 5 H 2.072938 3.043184 2.415821 1.077360 0.000000 6 C 2.506747 2.768074 3.486709 1.507892 2.195522 7 H 3.198779 3.514218 4.101512 2.130697 2.529968 8 H 2.637529 2.451230 3.708391 2.138932 3.073708 9 C 4.231814 4.512220 4.773161 3.712389 3.897429 10 H 4.512221 5.012283 4.918937 3.841774 3.721847 11 H 4.773161 4.918936 5.227574 4.498681 4.758490 12 C 3.712389 3.841774 4.498681 3.088410 3.531899 13 H 3.897429 3.721846 4.758489 3.531899 4.210408 14 C 3.577684 3.882262 4.450900 2.534021 2.850089 15 H 4.486245 4.656009 5.425237 3.452222 3.798147 16 H 3.925116 4.472659 4.628029 2.736502 2.619363 6 7 8 9 10 6 C 0.000000 7 H 1.086758 0.000000 8 H 1.084887 1.751621 0.000000 9 C 3.577684 4.486245 3.925116 0.000000 10 H 3.882263 4.656010 4.472660 1.074959 0.000000 11 H 4.450901 5.425238 4.628029 1.073334 1.824830 12 C 2.534021 3.452222 2.736501 1.315827 2.093027 13 H 2.850090 3.798148 2.619363 2.072937 3.043184 14 C 1.552493 2.159091 2.170581 2.506746 2.768075 15 H 2.159090 2.414394 2.517935 3.198779 3.514218 16 H 2.170580 2.517935 3.060123 2.637529 2.451231 11 12 13 14 15 11 H 0.000000 12 C 2.091165 0.000000 13 H 2.415821 1.077359 0.000000 14 C 3.486709 1.507892 2.195522 0.000000 15 H 4.101512 2.130696 2.529968 1.086758 0.000000 16 H 3.708392 2.138932 3.073708 1.084886 1.751621 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 0.072659 -2.114659 -1.025080 2 1 0 -0.985432 -2.304272 -1.030190 3 1 0 0.635130 -2.535447 -1.836626 4 6 0 0.646360 -1.402422 -0.079044 5 1 0 1.709183 -1.229055 -0.111535 6 6 0 -0.072659 -0.772839 1.087307 7 1 0 0.341132 -1.157996 2.015463 8 1 0 -1.124477 -1.037612 1.063794 9 6 0 -0.072659 2.114659 -1.025080 10 1 0 0.985432 2.304272 -1.030190 11 1 0 -0.635130 2.535447 -1.836626 12 6 0 -0.646360 1.402422 -0.079044 13 1 0 -1.709183 1.229055 -0.111535 14 6 0 0.072659 0.772839 1.087307 15 1 0 -0.341132 1.157996 2.015463 16 1 0 1.124477 1.037612 1.063794 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5326443 2.2748380 1.8233927 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 219.2355943301 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (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) = -231.691578797 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 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185862 0.399826 0.396278 0.548311 -0.040426 -0.078620 2 H 0.399826 0.471516 -0.021811 -0.054759 0.002328 -0.002003 3 H 0.396278 -0.021811 0.467699 -0.051179 -0.002170 0.002621 4 C 0.548311 -0.054759 -0.051179 5.267896 0.398272 0.268845 5 H -0.040426 0.002328 -0.002170 0.398272 0.462424 -0.041344 6 C -0.078620 -0.002003 0.002621 0.268845 -0.041344 5.459646 7 H 0.000915 0.000067 -0.000063 -0.048455 -0.000441 0.387635 8 H 0.001887 0.002350 0.000054 -0.049950 0.002264 0.391173 9 C -0.000011 0.000002 0.000009 0.000818 0.000025 0.000742 10 H 0.000002 0.000000 0.000000 0.000060 0.000032 -0.000006 11 H 0.000009 0.000000 0.000000 0.000007 0.000000 -0.000071 12 C 0.000818 0.000060 0.000007 0.001074 0.000144 -0.091708 13 H 0.000025 0.000032 0.000000 0.000144 0.000013 -0.000211 14 C 0.000742 -0.000006 -0.000071 -0.091708 -0.000211 0.246644 15 H -0.000048 0.000000 0.000001 0.003914 -0.000032 -0.044728 16 H 0.000118 0.000006 0.000000 -0.001501 0.001932 -0.041275 7 8 9 10 11 12 1 C 0.000915 0.001887 -0.000011 0.000002 0.000009 0.000818 2 H 0.000067 0.002350 0.000002 0.000000 0.000000 0.000060 3 H -0.000063 0.000054 0.000009 0.000000 0.000000 0.000007 4 C -0.048455 -0.049950 0.000818 0.000060 0.000007 0.001074 5 H -0.000441 0.002264 0.000025 0.000032 0.000000 0.000144 6 C 0.387635 0.391173 0.000742 -0.000006 -0.000071 -0.091708 7 H 0.504488 -0.023300 -0.000048 0.000000 0.000001 0.003914 8 H -0.023300 0.500306 0.000118 0.000006 0.000000 -0.001501 9 C -0.000048 0.000118 5.185862 0.399826 0.396278 0.548311 10 H 0.000000 0.000006 0.399826 0.471516 -0.021811 -0.054759 11 H 0.000001 0.000000 0.396278 -0.021811 0.467699 -0.051179 12 C 0.003914 -0.001501 0.548311 -0.054759 -0.051179 5.267896 13 H -0.000032 0.001932 -0.040426 0.002328 -0.002170 0.398272 14 C -0.044728 -0.041275 -0.078620 -0.002003 0.002621 0.268845 15 H -0.001539 -0.000989 0.000915 0.000067 -0.000063 -0.048455 16 H -0.000989 0.002894 0.001887 0.002350 0.000054 -0.049950 13 14 15 16 1 C 0.000025 0.000742 -0.000048 0.000118 2 H 0.000032 -0.000006 0.000000 0.000006 3 H 0.000000 -0.000071 0.000001 0.000000 4 C 0.000144 -0.091708 0.003914 -0.001501 5 H 0.000013 -0.000211 -0.000032 0.001932 6 C -0.000211 0.246644 -0.044728 -0.041275 7 H -0.000032 -0.044728 -0.001539 -0.000989 8 H 0.001932 -0.041275 -0.000989 0.002894 9 C -0.040426 -0.078620 0.000915 0.001887 10 H 0.002328 -0.002003 0.000067 0.002350 11 H -0.002170 0.002621 -0.000063 0.000054 12 C 0.398272 0.268845 -0.048455 -0.049950 13 H 0.462424 -0.041344 -0.000441 0.002264 14 C -0.041344 5.459646 0.387635 0.391173 15 H -0.000441 0.387635 0.504488 -0.023300 16 H 0.002264 0.391173 -0.023300 0.500306 Mulliken charges: 1 1 C -0.415687 2 H 0.202393 3 H 0.208625 4 C -0.191790 5 H 0.217191 6 C -0.457339 7 H 0.222575 8 H 0.214034 9 C -0.415687 10 H 0.202393 11 H 0.208625 12 C -0.191790 13 H 0.217191 14 C -0.457339 15 H 0.222575 16 H 0.214034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004670 4 C 0.025401 6 C -0.020731 9 C -0.004670 12 C 0.025401 14 C -0.020731 Electronic spatial extent (au): = 723.6979 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= -36.3848 YY= -41.8839 ZZ= -38.1959 XY= 0.8377 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4367 YY= -3.0624 ZZ= 0.6256 XY= 0.8377 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8839 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0304 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.6272 XYZ= 0.7457 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103.2185 YYYY= -676.1528 ZZZZ= -258.8026 XXXY= 35.3420 XXXZ= 0.0000 YYYX= 45.8243 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -118.0691 XXZZ= -61.7122 YYZZ= -133.0363 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.4274 N-N= 2.192355943301D+02 E-N=-9.767324816583D+02 KE= 2.312753321563D+02 Symmetry A KE= 1.166859181728D+02 Symmetry B KE= 1.145894139834D+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 0.000026979 0.000378242 0.000028529 2 1 0.000039607 0.000076207 -0.000340269 3 1 0.000012664 0.000007484 0.000028838 4 6 0.000154803 -0.000369308 0.000098331 5 1 -0.000028147 -0.000064077 0.000328692 6 6 0.000016681 -0.000000198 -0.000031115 7 1 -0.000014958 -0.000029820 -0.000000458 8 1 0.000009156 0.000001806 -0.000039956 9 6 -0.000028154 0.000378156 -0.000028530 10 1 -0.000039843 0.000076085 0.000340268 11 1 -0.000012687 0.000007444 -0.000028838 12 6 -0.000153655 -0.000369788 -0.000098329 13 1 0.000028346 -0.000063991 -0.000328692 14 6 -0.000016681 -0.000000249 0.000031115 15 1 0.000015050 -0.000029773 0.000000458 16 1 -0.000009161 0.000001778 0.000039956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378242 RMS 0.000152181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772505 RMS 0.000213780 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12731 0.12731 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27440 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=-5.23198695D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02651221 RMS(Int)= 0.00022603 Iteration 2 RMS(Cart)= 0.00033101 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 9.02D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R2 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R3 2.48655 -0.00046 0.00000 -0.00072 -0.00072 2.48583 R4 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R5 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R6 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R7 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R8 2.93379 0.00023 0.00000 0.00083 0.00083 2.93462 R9 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R10 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R11 2.48655 -0.00046 0.00000 -0.00072 -0.00072 2.48583 R12 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R13 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R14 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R15 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 A1 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A2 2.12710 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A3 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A4 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A5 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A6 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A7 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A8 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A9 1.95095 0.00077 0.00000 0.00386 0.00385 1.95480 A10 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A11 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A12 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A13 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A14 2.12710 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A15 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A16 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A17 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A18 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A19 1.95095 0.00077 0.00000 0.00386 0.00385 1.95480 A20 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A21 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A22 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A23 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A24 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 D1 -3.13519 -0.00010 0.00000 -0.00469 -0.00469 -3.13987 D2 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00011 D3 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D4 3.13573 0.00007 0.00000 0.00372 0.00372 3.13945 D5 2.11218 -0.00022 0.00000 -0.02267 -0.02267 2.08951 D6 0.05407 -0.00006 0.00000 -0.02082 -0.02082 0.03326 D7 -2.07404 -0.00027 0.00000 -0.02388 -0.02388 -2.09792 D8 -1.03726 -0.00011 0.00000 -0.01637 -0.01637 -1.05363 D9 -3.09537 0.00005 0.00000 -0.01451 -0.01451 -3.10988 D10 1.05970 -0.00016 0.00000 -0.01757 -0.01757 1.04213 D11 1.17271 -0.00001 0.00000 -0.01510 -0.01509 1.15761 D12 -3.00495 0.00003 0.00000 -0.01554 -0.01554 -3.02049 D13 -0.96145 -0.00009 0.00000 -0.01731 -0.01731 -0.97875 D14 -3.00495 0.00003 0.00000 -0.01554 -0.01554 -3.02049 D15 -0.89943 0.00006 0.00000 -0.01598 -0.01598 -0.91541 D16 1.14407 -0.00006 0.00000 -0.01775 -0.01775 1.12633 D17 -0.96145 -0.00009 0.00000 -0.01731 -0.01731 -0.97875 D18 1.14407 -0.00006 0.00000 -0.01775 -0.01775 1.12633 D19 -3.09561 -0.00018 0.00000 -0.01951 -0.01952 -3.11512 D20 -3.13519 -0.00010 0.00000 -0.00469 -0.00469 -3.13987 D21 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00011 D22 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D23 3.13573 0.00007 0.00000 0.00372 0.00372 3.13945 D24 -2.07404 -0.00027 0.00000 -0.02388 -0.02388 -2.09792 D25 2.11218 -0.00022 0.00000 -0.02267 -0.02267 2.08951 D26 0.05407 -0.00006 0.00000 -0.02082 -0.02082 0.03326 D27 1.05970 -0.00016 0.00000 -0.01757 -0.01757 1.04213 D28 -1.03726 -0.00011 0.00000 -0.01637 -0.01637 -1.05363 D29 -3.09537 0.00005 0.00000 -0.01451 -0.01451 -3.10988 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082646 0.001800 NO RMS Displacement 0.026450 0.001200 NO Predicted change in Energy=-2.635681D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.091945 -1.008914 0.468361 2 1 0 2.032562 -0.992761 1.541060 3 1 0 2.641951 -1.822148 0.034594 4 6 0 1.520039 -0.084433 -0.272348 5 1 0 1.600242 -0.135305 -1.345034 6 6 0 0.730105 1.084738 0.259586 7 1 0 1.203609 2.010714 -0.055534 8 1 0 0.730267 1.071209 1.344329 9 6 0 -2.088801 -1.015409 -0.468356 10 1 0 -2.029468 -0.999076 -1.541056 11 1 0 -2.636278 -1.830346 -0.034586 12 6 0 -1.519769 -0.089154 0.272349 13 1 0 -1.599814 -0.140270 1.345035 14 6 0 -0.733471 1.082463 -0.259591 15 1 0 -1.209850 2.006965 0.055526 16 1 0 -0.733591 1.068930 -1.344334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074463 0.000000 3 H 1.073317 1.824467 0.000000 4 C 1.315443 2.091934 2.091065 0.000000 5 H 2.072044 3.041656 2.415361 1.076883 0.000000 6 C 2.506307 2.766689 3.486511 1.507949 2.195552 7 H 3.190887 3.501019 4.094848 2.129971 2.534862 8 H 2.635982 2.448397 3.706947 2.138433 3.073306 9 C 4.284404 4.585182 4.825329 3.732139 3.892581 10 H 4.585182 5.098976 4.998227 3.878813 3.736217 11 H 4.825329 4.998227 5.278689 4.514390 4.747478 12 C 3.732139 3.878813 4.514390 3.088228 3.514617 13 H 3.892581 3.736217 4.747478 3.514617 4.180534 14 C 3.589812 3.898696 4.462822 2.537739 2.847344 15 H 4.490858 4.660300 5.431290 3.454525 3.800988 16 H 3.948031 4.497518 4.653392 2.749227 2.626207 6 7 8 9 10 6 C 0.000000 7 H 1.086710 0.000000 8 H 1.084827 1.751096 0.000000 9 C 3.589812 4.490858 3.948031 0.000000 10 H 3.898696 4.660300 4.497518 1.074463 0.000000 11 H 4.462822 5.431290 4.653392 1.073317 1.824467 12 C 2.537739 3.454525 2.749227 1.315443 2.091934 13 H 2.847344 3.800988 2.626207 2.072044 3.041656 14 C 1.552934 2.157677 2.171454 2.506307 2.766689 15 H 2.157677 2.416016 2.510121 3.190887 3.501019 16 H 2.171454 2.510121 3.061338 2.635982 2.448397 11 12 13 14 15 11 H 0.000000 12 C 2.091065 0.000000 13 H 2.415361 1.076883 0.000000 14 C 3.486511 1.507949 2.195552 0.000000 15 H 4.094848 2.129971 2.534862 1.086710 0.000000 16 H 3.706947 2.138433 3.073306 1.084827 1.751096 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145429 -2.137260 -1.013329 2 1 0 -1.214699 -2.241516 -0.997086 3 1 0 0.366652 -2.613753 -1.827415 4 6 0 0.500039 -1.460907 -0.087960 5 1 0 1.572449 -1.377177 -0.138954 6 6 0 -0.145429 -0.762726 1.082435 7 1 0 0.238169 -1.184297 2.007676 8 1 0 -1.217566 -0.927621 1.068905 9 6 0 0.145429 2.137260 -1.013329 10 1 0 1.214699 2.241516 -0.997086 11 1 0 -0.366652 2.613753 -1.827415 12 6 0 -0.500039 1.460907 -0.087960 13 1 0 -1.572449 1.377177 -0.138954 14 6 0 0.145429 0.762726 1.082435 15 1 0 -0.238169 1.184297 2.007676 16 1 0 1.217566 0.927621 1.068905 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5982825 2.2417171 1.8083457 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 219.0090693998 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\Opt to Min of Final IRC structure_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998744 0.000000 0.000000 0.050111 Ang= 5.74 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691618465 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 0.000224637 0.000047610 0.000103719 2 1 -0.000064584 -0.000068375 0.000060656 3 1 0.000017681 0.000027997 0.000005477 4 6 -0.000058005 0.000114932 -0.000127421 5 1 -0.000208675 -0.000139357 -0.000027417 6 6 -0.000301731 -0.000002639 -0.000120637 7 1 0.000057732 0.000066854 0.000017030 8 1 -0.000114777 -0.000047716 0.000024256 9 6 -0.000224784 0.000046912 -0.000103720 10 1 0.000064796 -0.000068174 -0.000060655 11 1 -0.000017768 0.000027942 -0.000005477 12 6 0.000057648 0.000115112 0.000127421 13 1 0.000209107 -0.000138708 0.000027417 14 6 0.000301738 -0.000001702 0.000120637 15 1 -0.000057939 0.000066674 -0.000017030 16 1 0.000114925 -0.000047360 -0.000024256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301738 RMS 0.000112435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443470 RMS 0.000085293 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= -3.97D-05 DEPred=-2.64D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 5.0454D-01 2.5691D-01 Trust test= 1.51D+00 RLast= 8.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23477 0.29578 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36419 0.36610 0.36811 0.36812 0.38610 Eigenvalues --- 0.62983 0.65769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.82168690D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04794 -1.04794 Iteration 1 RMS(Cart)= 0.05564987 RMS(Int)= 0.00120936 Iteration 2 RMS(Cart)= 0.00165903 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 ClnCor: largest displacement from symmetrization is 9.42D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R2 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R3 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R4 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R5 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R6 2.05358 0.00008 -0.00009 0.00046 0.00037 2.05395 R7 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R8 2.93462 -0.00044 0.00087 -0.00345 -0.00258 2.93204 R9 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R10 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R11 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R12 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R13 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R14 2.05358 0.00008 -0.00009 0.00046 0.00037 2.05395 R15 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 A1 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 A2 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A3 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A4 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A5 2.18220 -0.00010 -0.00026 -0.00093 -0.00119 2.18101 A6 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A7 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A8 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A9 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A10 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A11 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A12 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A13 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 A14 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A15 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A16 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A17 2.18220 -0.00010 -0.00026 -0.00093 -0.00119 2.18101 A18 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A19 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A20 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A21 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A22 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A23 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A24 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 D1 -3.13987 0.00009 -0.00491 0.00686 0.00194 -3.13793 D2 0.00011 0.00007 0.00197 0.00345 0.00542 0.00553 D3 -0.00053 0.00004 -0.00298 0.00330 0.00032 -0.00022 D4 3.13945 0.00002 0.00390 -0.00011 0.00379 -3.13994 D5 2.08951 -0.00008 -0.02376 -0.02648 -0.05024 2.03926 D6 0.03326 -0.00011 -0.02182 -0.02774 -0.04956 -0.01630 D7 -2.09792 -0.00009 -0.02502 -0.02614 -0.05116 -2.14908 D8 -1.05363 -0.00009 -0.01715 -0.02975 -0.04691 -1.10053 D9 -3.10988 -0.00013 -0.01521 -0.03101 -0.04622 3.12708 D10 1.04213 -0.00011 -0.01841 -0.02941 -0.04782 0.99430 D11 1.15761 -0.00006 -0.01582 -0.02526 -0.04107 1.11654 D12 -3.02049 -0.00003 -0.01628 -0.02413 -0.04041 -3.06090 D13 -0.97875 -0.00004 -0.01813 -0.02391 -0.04204 -1.02080 D14 -3.02049 -0.00003 -0.01628 -0.02413 -0.04041 -3.06090 D15 -0.91541 0.00000 -0.01675 -0.02300 -0.03975 -0.95516 D16 1.12633 -0.00001 -0.01860 -0.02278 -0.04138 1.08495 D17 -0.97875 -0.00004 -0.01813 -0.02391 -0.04204 -1.02080 D18 1.12633 -0.00001 -0.01860 -0.02278 -0.04138 1.08495 D19 -3.11512 -0.00002 -0.02045 -0.02256 -0.04301 3.12505 D20 -3.13987 0.00009 -0.00491 0.00686 0.00194 -3.13793 D21 0.00011 0.00007 0.00197 0.00345 0.00542 0.00553 D22 -0.00053 0.00004 -0.00298 0.00330 0.00032 -0.00022 D23 3.13945 0.00002 0.00390 -0.00011 0.00379 -3.13994 D24 -2.09792 -0.00009 -0.02502 -0.02614 -0.05116 -2.14908 D25 2.08951 -0.00008 -0.02376 -0.02648 -0.05024 2.03926 D26 0.03326 -0.00011 -0.02182 -0.02774 -0.04956 -0.01630 D27 1.04213 -0.00011 -0.01841 -0.02941 -0.04782 0.99430 D28 -1.05363 -0.00009 -0.01715 -0.02975 -0.04691 -1.10053 D29 -3.10988 -0.00013 -0.01521 -0.03101 -0.04622 3.12708 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.159165 0.001800 NO RMS Displacement 0.055376 0.001200 NO Predicted change in Energy=-3.712202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.131958 -0.986659 0.497697 2 1 0 2.116569 -0.922164 1.569864 3 1 0 2.676787 -1.810934 0.078625 4 6 0 1.513618 -0.106422 -0.259338 5 1 0 1.548724 -0.205988 -1.330667 6 6 0 0.731556 1.076424 0.253415 7 1 0 1.206122 1.994126 -0.084186 8 1 0 0.740418 1.084896 1.338197 9 6 0 -2.128883 -0.993279 -0.497693 10 1 0 -2.113694 -0.928741 -1.569860 11 1 0 -2.671148 -1.819240 -0.078618 12 6 0 -1.513280 -0.111123 0.259339 13 1 0 -1.548076 -0.210792 1.330667 14 6 0 -0.734896 1.074146 -0.253420 15 1 0 -1.212311 1.990370 0.084177 16 1 0 -0.743784 1.082585 -1.338201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074215 0.000000 3 H 1.073261 1.824156 0.000000 4 C 1.315395 2.091642 2.091062 0.000000 5 H 2.071841 3.041124 2.415467 1.076517 0.000000 6 C 2.505416 2.765078 3.485873 1.507867 2.195828 7 H 3.175034 3.474125 4.082627 2.130149 2.551782 8 H 2.633280 2.444535 3.704305 2.137568 3.072876 9 C 4.375569 4.722680 4.908682 3.756479 3.852072 10 H 4.722680 5.268115 5.142419 3.943484 3.740707 11 H 4.908682 5.142419 5.350253 4.525337 4.688020 12 C 3.756479 3.943484 4.525337 3.071019 3.451519 13 H 3.852072 3.740707 4.688020 3.451519 4.083245 14 C 3.609701 3.929436 4.480348 2.539604 2.830922 15 H 4.496425 4.666001 5.438292 3.456187 3.801195 16 H 3.990261 4.545050 4.698952 2.770117 2.629842 6 7 8 9 10 6 C 0.000000 7 H 1.086906 0.000000 8 H 1.084851 1.751215 0.000000 9 C 3.609701 4.496425 3.990261 0.000000 10 H 3.929436 4.666001 4.545050 1.074215 0.000000 11 H 4.480348 5.438292 4.698952 1.073261 1.824156 12 C 2.539604 3.456187 2.770117 1.315395 2.091642 13 H 2.830922 3.801195 2.629842 2.071841 3.041124 14 C 1.551570 2.154659 2.170233 2.505416 2.765078 15 H 2.154659 2.424289 2.491104 3.175034 3.474125 16 H 2.170233 2.491104 3.060387 2.633280 2.444535 11 12 13 14 15 11 H 0.000000 12 C 2.091062 0.000000 13 H 2.415467 1.076517 0.000000 14 C 3.485873 1.507867 2.195828 0.000000 15 H 4.082627 2.130149 2.551782 1.086906 0.000000 16 H 3.704305 2.137568 3.072876 1.084851 1.751215 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 -0.123354 -2.184304 -0.989375 2 1 0 -1.182133 -2.353895 -0.924859 3 1 0 0.383069 -2.647557 -1.814495 4 6 0 0.516113 -1.446173 -0.108178 5 1 0 1.577453 -1.296096 -0.207795 6 6 0 -0.123354 -0.765915 1.075881 7 1 0 0.291177 -1.176652 1.992845 8 1 0 -1.190398 -0.961481 1.084336 9 6 0 0.123354 2.184304 -0.989375 10 1 0 1.182133 2.353895 -0.924859 11 1 0 -0.383069 2.647557 -1.814495 12 6 0 -0.516113 1.446173 -0.108178 13 1 0 -1.577453 1.296096 -0.207795 14 6 0 0.123354 0.765915 1.075881 15 1 0 -0.291177 1.176652 1.992845 16 1 0 1.190398 0.961481 1.084336 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224686 2.1935101 1.7868401 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 218.7654718702 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\Opt to Min of Final IRC structure_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 -0.008248 Ang= -0.95 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691658996 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 0.000082775 -0.000240587 0.000002272 2 1 0.000015595 -0.000020854 0.000289654 3 1 0.000050162 0.000027475 -0.000027288 4 6 -0.000169399 0.000180532 -0.000190515 5 1 -0.000112442 -0.000087614 -0.000238723 6 6 -0.000289310 0.000158168 0.000044016 7 1 0.000168592 0.000021385 0.000145467 8 1 -0.000027125 -0.000038941 0.000059957 9 6 -0.000082027 -0.000240843 -0.000002271 10 1 -0.000015530 -0.000020904 -0.000289654 11 1 -0.000050247 0.000027320 0.000027288 12 6 0.000168838 0.000181058 0.000190515 13 1 0.000112714 -0.000087263 0.000238723 14 6 0.000288817 0.000159065 -0.000044017 15 1 -0.000168657 0.000020860 -0.000145467 16 1 0.000027246 -0.000038856 -0.000059957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289654 RMS 0.000143580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546802 RMS 0.000156947 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= -4.05D-05 DEPred=-3.71D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2883D-01 Trust test= 1.09D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04285 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 0.29948 0.31563 0.31641 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36429 0.36610 0.36812 0.36813 0.40104 Eigenvalues --- 0.62983 0.67077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.00249182D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14468 -0.37587 0.23119 Iteration 1 RMS(Cart)= 0.00839074 RMS(Int)= 0.00001871 Iteration 2 RMS(Cart)= 0.00002953 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 6.25D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R2 2.02817 0.00002 -0.00001 0.00004 0.00004 2.02821 R3 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R4 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R5 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R6 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R7 2.05007 0.00006 0.00003 0.00011 0.00014 2.05021 R8 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R9 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R10 2.02817 0.00002 -0.00001 0.00004 0.00004 2.02821 R11 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R12 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R13 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R14 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R15 2.05007 0.00006 0.00003 0.00011 0.00014 2.05021 A1 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A2 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A3 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A4 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A5 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A6 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A7 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A8 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A9 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A10 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A11 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A12 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A13 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A14 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A15 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A16 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A17 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A18 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A19 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A20 1.88856 0.00030 0.00017 0.00151 0.00168 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 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A24 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 D1 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D2 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 D3 -0.00022 0.00007 0.00070 0.00115 0.00185 0.00163 D4 -3.13994 0.00003 -0.00031 0.00219 0.00187 -3.13807 D5 2.03926 -0.00004 -0.00203 -0.01075 -0.01278 2.02648 D6 -0.01630 -0.00005 -0.00236 -0.00988 -0.01223 -0.02854 D7 -2.14908 0.00004 -0.00188 -0.00983 -0.01171 -2.16080 D8 -1.10053 -0.00008 -0.00300 -0.00976 -0.01276 -1.11330 D9 3.12708 -0.00009 -0.00333 -0.00888 -0.01221 3.11487 D10 0.99430 0.00001 -0.00286 -0.00883 -0.01169 0.98261 D11 1.11654 0.00001 -0.00245 0.00796 0.00551 1.12205 D12 -3.06090 -0.00003 -0.00225 0.00782 0.00557 -3.05534 D13 -1.02080 0.00007 -0.00208 0.00834 0.00626 -1.01454 D14 -3.06090 -0.00003 -0.00225 0.00782 0.00557 -3.05534 D15 -0.95516 -0.00007 -0.00206 0.00768 0.00562 -0.94954 D16 1.08495 0.00003 -0.00188 0.00820 0.00631 1.09126 D17 -1.02080 0.00007 -0.00208 0.00834 0.00626 -1.01454 D18 1.08495 0.00003 -0.00188 0.00820 0.00631 1.09126 D19 3.12505 0.00013 -0.00171 0.00871 0.00700 3.13206 D20 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D21 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 D22 -0.00022 0.00007 0.00070 0.00115 0.00185 0.00163 D23 -3.13994 0.00003 -0.00031 0.00219 0.00187 -3.13807 D24 -2.14908 0.00004 -0.00188 -0.00983 -0.01171 -2.16080 D25 2.03926 -0.00004 -0.00203 -0.01075 -0.01278 2.02648 D26 -0.01630 -0.00005 -0.00236 -0.00988 -0.01223 -0.02854 D27 0.99430 0.00001 -0.00286 -0.00883 -0.01169 0.98261 D28 -1.10053 -0.00008 -0.00300 -0.00976 -0.01276 -1.11330 D29 3.12708 -0.00009 -0.00333 -0.00888 -0.01221 3.11487 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027239 0.001800 NO RMS Displacement 0.008396 0.001200 NO Predicted change in Energy=-4.931784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.139911 -0.983295 0.498952 2 1 0 2.130963 -0.915542 1.571274 3 1 0 2.686706 -1.805839 0.078994 4 6 0 1.513872 -0.107553 -0.257336 5 1 0 1.543199 -0.210347 -1.328754 6 6 0 0.730340 1.074143 0.256429 7 1 0 1.207032 1.992719 -0.075942 8 1 0 0.735105 1.079027 1.341334 9 6 0 -2.136846 -0.989939 -0.498948 10 1 0 -2.128108 -0.922164 -1.571270 11 1 0 -2.681084 -1.814177 -0.078986 12 6 0 -1.513531 -0.112254 0.257337 13 1 0 -1.542538 -0.215134 1.328755 14 6 0 -0.733673 1.071868 -0.256433 15 1 0 -1.213216 1.988960 0.075933 16 1 0 -0.738453 1.076733 -1.341339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074497 0.000000 3 H 1.073280 1.824384 0.000000 4 C 1.315607 2.092238 2.091132 0.000000 5 H 2.072203 3.041863 2.415566 1.076737 0.000000 6 C 2.505745 2.765756 3.486137 1.508073 2.196237 7 H 3.171344 3.467701 4.079520 2.130304 2.556569 8 H 2.633678 2.445322 3.704687 2.137802 3.073251 9 C 4.391640 4.744001 4.926091 3.763606 3.852152 10 H 4.744001 5.292949 5.165916 3.956518 3.747532 11 H 4.926091 5.165916 5.370121 4.532332 4.688151 12 C 3.763606 3.956518 4.532332 3.070843 3.445128 13 H 3.852152 3.747532 4.688151 3.445128 4.072365 14 C 3.612725 3.936553 4.482488 2.538206 2.824552 15 H 4.500745 4.675009 5.441498 3.455929 3.795777 16 H 3.989406 4.548188 4.696624 2.765965 2.619669 6 7 8 9 10 6 C 0.000000 7 H 1.086963 0.000000 8 H 1.084927 1.751062 0.000000 9 C 3.612725 4.500745 3.989406 0.000000 10 H 3.936553 4.675009 4.548188 1.074497 0.000000 11 H 4.482488 5.441498 4.696624 1.073280 1.824384 12 C 2.538206 3.455929 2.765965 1.315607 2.092238 13 H 2.824552 3.795777 2.619669 2.072203 3.041863 14 C 1.551246 2.155662 2.170304 2.505745 2.765756 15 H 2.155662 2.425012 2.495029 3.171344 3.467701 16 H 2.170304 2.495029 3.060737 2.633678 2.445322 11 12 13 14 15 11 H 0.000000 12 C 2.091132 0.000000 13 H 2.415566 1.076737 0.000000 14 C 3.486137 1.508073 2.196237 0.000000 15 H 4.079520 2.130304 2.556569 1.086963 0.000000 16 H 3.704687 2.137802 3.073251 1.084927 1.751062 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128308 -2.192068 -0.986011 2 1 0 -1.186535 -2.365579 -0.918247 3 1 0 0.378247 -2.658285 -1.809403 4 6 0 0.510825 -1.447956 -0.109296 5 1 0 1.571616 -1.294628 -0.212133 6 6 0 -0.128308 -0.764937 1.073614 7 1 0 0.280476 -1.179620 1.991449 8 1 0 -1.196622 -0.954003 1.078489 9 6 0 0.128308 2.192068 -0.986011 10 1 0 1.186535 2.365579 -0.918247 11 1 0 -0.378247 2.658285 -1.809403 12 6 0 -0.510825 1.447956 -0.109296 13 1 0 -1.571616 1.294628 -0.212133 14 6 0 0.128308 0.764937 1.073614 15 1 0 -0.280476 1.179620 1.991449 16 1 0 1.196622 0.954003 1.078489 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477756 2.1837429 1.7825009 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 218.7038438954 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\Opt to Min of Final IRC structure_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001318 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691665669 A.U. after 9 cycles NFock= 9 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 0.000119049 -0.000005755 -0.000014871 2 1 -0.000047908 -0.000042483 0.000073532 3 1 -0.000019767 -0.000013382 -0.000007798 4 6 -0.000033862 -0.000024513 -0.000008410 5 1 -0.000071092 -0.000028614 -0.000064642 6 6 -0.000180856 0.000140179 -0.000090446 7 1 0.000072840 -0.000001261 0.000049178 8 1 -0.000035552 -0.000024476 0.000001880 9 6 -0.000119030 -0.000006125 0.000014871 10 1 0.000048040 -0.000042335 -0.000073532 11 1 0.000019809 -0.000013320 0.000007798 12 6 0.000033938 -0.000024408 0.000008410 13 1 0.000071180 -0.000028393 0.000064642 14 6 0.000180419 0.000140740 0.000090445 15 1 -0.000072836 -0.000001488 -0.000049178 16 1 0.000035628 -0.000024365 -0.000001880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180856 RMS 0.000066635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266759 RMS 0.000073115 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= -6.67D-06 DEPred=-4.93D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 8.4853D-01 1.3932D-01 Trust test= 1.35D+00 RLast= 4.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12672 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21299 0.21965 Eigenvalues --- 0.22000 0.22616 0.28736 0.31563 0.31581 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37788 Eigenvalues --- 0.62983 0.65027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.61476362D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13772 0.00444 -0.47960 0.33743 Iteration 1 RMS(Cart)= 0.00230105 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 ClnCor: largest displacement from symmetrization is 1.91D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R2 2.02821 0.00000 0.00000 0.00002 0.00002 2.02823 R3 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R4 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R5 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R6 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R7 2.05021 0.00000 0.00006 -0.00006 0.00001 2.05022 R8 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R9 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R10 2.02821 0.00000 0.00000 0.00002 0.00002 2.02823 R11 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R12 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R13 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R14 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R15 2.05021 0.00000 0.00006 -0.00006 0.00001 2.05022 A1 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A2 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A3 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A4 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A5 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A6 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A7 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A8 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A9 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A10 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A11 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A12 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A13 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A14 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A15 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A16 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A17 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A18 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A19 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A20 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A21 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A22 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A23 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A24 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 D1 -3.13838 0.00007 0.00180 0.00008 0.00188 -3.13650 D2 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D3 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D4 -3.13807 -0.00004 -0.00046 -0.00055 -0.00100 -3.13907 D5 2.02648 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D6 -0.02854 -0.00003 -0.00171 -0.00109 -0.00280 -0.03133 D7 -2.16080 0.00006 -0.00083 -0.00061 -0.00144 -2.16224 D8 -1.11330 -0.00003 -0.00290 -0.00103 -0.00393 -1.11723 D9 3.11487 -0.00006 -0.00336 -0.00056 -0.00392 3.11095 D10 0.98261 0.00003 -0.00248 -0.00008 -0.00256 0.98005 D11 1.12205 -0.00004 0.00001 -0.00152 -0.00151 1.12054 D12 -3.05534 -0.00004 0.00026 -0.00116 -0.00089 -3.05623 D13 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D14 -3.05534 -0.00004 0.00026 -0.00116 -0.00089 -3.05623 D15 -0.94954 -0.00004 0.00052 -0.00080 -0.00028 -0.94982 D16 1.09126 0.00002 0.00098 -0.00050 0.00047 1.09173 D17 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D18 1.09126 0.00002 0.00098 -0.00050 0.00047 1.09173 D19 3.13206 0.00007 0.00144 -0.00021 0.00123 3.13328 D20 -3.13838 0.00007 0.00180 0.00008 0.00188 -3.13650 D21 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D22 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D23 -3.13807 -0.00004 -0.00046 -0.00055 -0.00100 -3.13907 D24 -2.16080 0.00006 -0.00083 -0.00061 -0.00144 -2.16224 D25 2.02648 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D26 -0.02854 -0.00003 -0.00171 -0.00109 -0.00280 -0.03133 D27 0.98261 0.00003 -0.00248 -0.00008 -0.00256 0.98005 D28 -1.11330 -0.00003 -0.00290 -0.00103 -0.00393 -1.11723 D29 3.11487 -0.00006 -0.00336 -0.00056 -0.00392 3.11095 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008525 0.001800 NO RMS Displacement 0.002302 0.001200 NO Predicted change in Energy=-1.347557D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.138516 -0.983317 0.499137 2 1 0 2.130826 -0.915111 1.571537 3 1 0 2.683179 -1.807164 0.078933 4 6 0 1.512003 -0.107639 -0.256940 5 1 0 1.538693 -0.212015 -1.328364 6 6 0 0.730077 1.075418 0.256706 7 1 0 1.208456 1.993449 -0.074785 8 1 0 0.734134 1.079674 1.341621 9 6 0 -2.135451 -0.989957 -0.499133 10 1 0 -2.127973 -0.921733 -1.571533 11 1 0 -2.677552 -1.815491 -0.078926 12 6 0 -1.511661 -0.112335 0.256941 13 1 0 -1.538027 -0.216788 1.328365 14 6 0 -0.733414 1.073144 -0.256710 15 1 0 -1.214642 1.989686 0.074776 16 1 0 -0.737485 1.077383 -1.341626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074594 0.000000 3 H 1.073291 1.824477 0.000000 4 C 1.315668 2.092434 2.091135 0.000000 5 H 2.072306 3.042103 2.415540 1.076826 0.000000 6 C 2.506164 2.766421 3.486472 1.508266 2.196313 7 H 3.171046 3.467112 4.079595 2.130703 2.558240 8 H 2.634008 2.445972 3.704995 2.137801 3.073206 9 C 4.389007 4.742826 4.921501 3.760460 3.846057 10 H 4.742826 5.293043 5.162868 3.954786 3.742629 11 H 4.921501 5.162868 5.363060 4.527783 4.680700 12 C 3.760460 3.954786 4.527783 3.067025 3.439156 13 H 3.846057 3.742629 4.680700 3.439156 4.065026 14 C 3.612245 3.936943 4.481287 2.536956 2.821798 15 H 4.501388 4.676569 5.441424 3.455923 3.794357 16 H 3.988266 4.547940 4.694628 2.764239 2.616048 6 7 8 9 10 6 C 0.000000 7 H 1.086974 0.000000 8 H 1.084932 1.751049 0.000000 9 C 3.612245 4.501388 3.988266 0.000000 10 H 3.936943 4.676569 4.547940 1.074594 0.000000 11 H 4.481287 5.441424 4.694628 1.073291 1.824477 12 C 2.536956 3.455923 2.764239 1.315668 2.092434 13 H 2.821798 3.794357 2.616048 2.072306 3.042103 14 C 1.550937 2.156598 2.169886 2.506164 2.766421 15 H 2.156598 2.427712 2.496146 3.171046 3.467112 16 H 2.169886 2.496146 3.060307 2.634008 2.445972 11 12 13 14 15 11 H 0.000000 12 C 2.091135 0.000000 13 H 2.415540 1.076826 0.000000 14 C 3.486472 1.508266 2.196313 0.000000 15 H 4.079595 2.130703 2.558240 1.086974 0.000000 16 H 3.704995 2.137801 3.073206 1.084932 1.751049 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128570 -2.190734 -0.986285 2 1 0 -1.186648 -2.365574 -0.918070 3 1 0 0.377897 -2.654769 -1.810977 4 6 0 0.510220 -1.446145 -0.109634 5 1 0 1.570558 -1.290139 -0.214049 6 6 0 -0.128570 -0.764736 1.074635 7 1 0 0.279662 -1.181201 1.991923 8 1 0 -1.197002 -0.953183 1.078882 9 6 0 0.128570 2.190734 -0.986285 10 1 0 1.186648 2.365574 -0.918070 11 1 0 -0.377897 2.654769 -1.810977 12 6 0 -0.510220 1.446145 -0.109634 13 1 0 -1.570558 1.290139 -0.214049 14 6 0 0.128570 0.764736 1.074635 15 1 0 -0.279662 1.181201 1.991923 16 1 0 1.197002 0.953183 1.078882 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429672 2.1870277 1.7840764 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 218.7375922681 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\Opt to Min of Final IRC structure_HF.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) = -231.691666993 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 -0.000026282 -0.000001770 0.000005449 2 1 0.000009102 0.000002202 -0.000002264 3 1 0.000004027 0.000010650 -0.000000988 4 6 0.000021484 -0.000030442 -0.000009457 5 1 -0.000006418 0.000008938 -0.000002264 6 6 -0.000047437 0.000021564 0.000011071 7 1 -0.000014026 -0.000013103 -0.000010017 8 1 -0.000002232 0.000001863 0.000010938 9 6 0.000026287 -0.000001688 -0.000005449 10 1 -0.000009109 0.000002174 0.000002264 11 1 -0.000004060 0.000010638 0.000000988 12 6 -0.000021390 -0.000030508 0.000009457 13 1 0.000006390 0.000008958 0.000002264 14 6 0.000047370 0.000021712 -0.000011071 15 1 0.000014067 -0.000013059 0.000010017 16 1 0.000002226 0.000001870 -0.000010938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047437 RMS 0.000015792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057481 RMS 0.000010083 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=-1.35D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5098D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00309 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03544 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12632 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19916 0.21963 Eigenvalues --- 0.22000 0.22428 0.27939 0.31563 0.31573 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37553 Eigenvalues --- 0.62983 0.65034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.68052244D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88875 0.14251 -0.00096 -0.07227 0.04197 Iteration 1 RMS(Cart)= 0.00082448 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 4.42D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R2 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R3 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R4 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R5 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R6 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R7 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R8 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R9 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R10 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R11 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R12 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R13 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R14 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R15 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 A1 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A2 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A3 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A4 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A5 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A6 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A7 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A8 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A9 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A10 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A11 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A12 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A13 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A14 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A15 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A16 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A17 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A18 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A19 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A20 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A21 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A22 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A23 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A24 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 D1 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D2 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D3 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D4 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D5 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D6 -0.03133 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D7 -2.16224 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D8 -1.11723 0.00001 -0.00070 0.00013 -0.00057 -1.11779 D9 3.11095 0.00000 -0.00074 0.00007 -0.00066 3.11029 D10 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D11 1.12054 0.00001 -0.00027 -0.00030 -0.00058 1.11997 D12 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D13 -1.01468 0.00000 -0.00034 -0.00034 -0.00067 -1.01535 D14 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D15 -0.94982 -0.00001 -0.00033 -0.00054 -0.00087 -0.95069 D16 1.09173 0.00000 -0.00036 -0.00046 -0.00082 1.09091 D17 -1.01468 0.00000 -0.00034 -0.00034 -0.00067 -1.01535 D18 1.09173 0.00000 -0.00036 -0.00046 -0.00082 1.09091 D19 3.13328 0.00000 -0.00040 -0.00037 -0.00077 3.13252 D20 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D21 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D22 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D23 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D24 -2.16224 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D25 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D26 -0.03133 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D27 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D28 -1.11723 0.00001 -0.00070 0.00013 -0.00057 -1.11779 D29 3.11095 0.00000 -0.00074 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 0.002403 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-3.557398D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.138943 -0.983055 0.499563 2 1 0 2.132095 -0.914068 1.571917 3 1 0 2.683643 -1.806952 0.079522 4 6 0 1.511783 -0.108009 -0.256695 5 1 0 1.537778 -0.213031 -1.328074 6 6 0 0.730024 1.075306 0.256682 7 1 0 1.208425 1.993151 -0.075237 8 1 0 0.734159 1.079955 1.341611 9 6 0 -2.135879 -0.989697 -0.499559 10 1 0 -2.129245 -0.920694 -1.571913 11 1 0 -2.678017 -1.815280 -0.079515 12 6 0 -1.511440 -0.112704 0.256695 13 1 0 -1.537108 -0.217801 1.328075 14 6 0 -0.733361 1.073032 -0.256686 15 1 0 -1.214611 1.989388 0.075228 16 1 0 -0.737510 1.077664 -1.341615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074592 0.000000 3 H 1.073284 1.824469 0.000000 4 C 1.315660 2.092448 2.091101 0.000000 5 H 2.072341 3.042139 2.415557 1.076828 0.000000 6 C 2.506171 2.766452 3.486462 1.508290 2.196298 7 H 3.170814 3.466728 4.079338 2.130687 2.558380 8 H 2.634098 2.446098 3.705076 2.137882 3.073244 9 C 4.390033 4.744716 4.922502 3.760557 3.845179 10 H 4.744716 5.295538 5.164938 3.955672 3.742633 11 H 4.922502 5.164938 5.364024 4.527757 4.679639 12 C 3.760557 3.955672 4.527757 3.066507 3.437919 13 H 3.845179 3.742633 4.679639 3.437919 4.063259 14 C 3.612414 3.937410 4.481434 2.536834 2.821329 15 H 4.501311 4.676598 5.441378 3.455788 3.794146 16 H 3.988794 4.548659 4.695202 2.764451 2.615914 6 7 8 9 10 6 C 0.000000 7 H 1.086957 0.000000 8 H 1.084947 1.751089 0.000000 9 C 3.612414 4.501311 3.988794 0.000000 10 H 3.937410 4.676598 4.548659 1.074592 0.000000 11 H 4.481434 5.441378 4.695202 1.073284 1.824469 12 C 2.536834 3.455788 2.764451 1.315660 2.092448 13 H 2.821329 3.794146 2.615914 2.072341 3.042139 14 C 1.550822 2.156403 2.169842 2.506171 2.766452 15 H 2.156403 2.427706 2.495695 3.170814 3.466728 16 H 2.169842 2.495695 3.060313 2.634098 2.446098 11 12 13 14 15 11 H 0.000000 12 C 2.091101 0.000000 13 H 2.415557 1.076828 0.000000 14 C 3.486462 1.508290 2.196298 0.000000 15 H 4.079338 2.130687 2.558380 1.086957 0.000000 16 H 3.705076 2.137882 3.073244 1.084947 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128362 -2.191260 -0.985977 2 1 0 -1.186207 -2.367191 -0.916981 3 1 0 0.378068 -2.655231 -1.810717 4 6 0 0.510307 -1.445840 -0.109956 5 1 0 1.570442 -1.288887 -0.215015 6 6 0 -0.128362 -0.764712 1.074571 7 1 0 0.280402 -1.181023 1.991672 8 1 0 -1.196746 -0.953509 1.079211 9 6 0 0.128362 2.191260 -0.985977 10 1 0 1.186207 2.367191 -0.916981 11 1 0 -0.378068 2.655231 -1.810717 12 6 0 -0.510307 1.445840 -0.109956 13 1 0 -1.570442 1.288887 -0.215015 14 6 0 0.128362 0.764712 1.074571 15 1 0 -0.280402 1.181023 1.991672 16 1 0 1.196746 0.953509 1.079211 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446584 2.1866100 1.7839108 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 218.7382867861 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\Opt to Min of Final IRC structure_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000090 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=0.48D-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 0.000005281 0.000006981 -0.000000122 2 1 -0.000002298 -0.000001722 -0.000001499 3 1 -0.000002843 -0.000003118 0.000000020 4 6 0.000014632 -0.000007086 0.000002986 5 1 -0.000003535 0.000002592 0.000001131 6 6 -0.000009268 0.000004930 -0.000002036 7 1 0.000004074 -0.000001313 -0.000000556 8 1 0.000001418 -0.000001253 -0.000002363 9 6 -0.000005303 0.000006965 0.000000122 10 1 0.000002304 -0.000001715 0.000001499 11 1 0.000002853 -0.000003109 -0.000000020 12 6 -0.000014610 -0.000007132 -0.000002986 13 1 0.000003527 0.000002603 -0.000001131 14 6 0.000009252 0.000004959 0.000002036 15 1 -0.000004069 -0.000001325 0.000000556 16 1 -0.000001414 -0.000001258 0.000002363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014632 RMS 0.000004747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010270 RMS 0.000003235 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= -2.77D-08 DEPred=-3.56D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.40D-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 0.03732 0.04125 Eigenvalues --- 0.04985 0.05421 0.05443 0.09226 0.09391 Eigenvalues --- 0.12665 0.12760 0.15445 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20600 0.21963 Eigenvalues --- 0.22000 0.22801 0.28649 0.31563 0.32099 Eigenvalues --- 0.35190 0.35284 0.35410 0.35715 0.36315 Eigenvalues --- 0.36411 0.36610 0.36812 0.36876 0.37725 Eigenvalues --- 0.62983 0.65005 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.60965181D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84594 0.15559 -0.00230 0.00475 -0.00399 Iteration 1 RMS(Cart)= 0.00009062 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.19D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R5 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R6 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R7 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R10 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R11 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R14 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R15 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A2 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A3 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A4 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A5 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A6 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A7 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A8 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A9 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A10 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A11 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A12 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A13 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A14 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A15 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A16 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A17 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A18 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A19 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A20 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A21 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A22 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A23 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A24 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 D1 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D2 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D3 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D4 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D5 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D6 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D7 -2.16308 0.00000 -0.00007 -0.00001 -0.00007 -2.16316 D8 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D9 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D10 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D11 1.11997 0.00000 -0.00008 0.00011 0.00002 1.11999 D12 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D13 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D14 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D15 -0.95069 0.00000 -0.00003 0.00001 -0.00002 -0.95071 D16 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D17 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D18 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D19 3.13252 0.00000 -0.00006 0.00005 -0.00001 3.13251 D20 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D21 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D22 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D23 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D24 -2.16308 0.00000 -0.00007 -0.00001 -0.00007 -2.16316 D25 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D26 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D27 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D28 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D29 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.409828D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0746 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0733 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3157 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.5083 -DE/DX = 0.0 ! ! R14 R(14,15) 1.087 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2993 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8623 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8382 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7048 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9751 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3201 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.2943 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9836 -DE/DX = 0.0 ! ! A9 A(4,6,14) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,6,14) 108.389 -DE/DX = 0.0 ! ! A12 A(8,6,14) 109.5498 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.2993 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8623 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.8382 -DE/DX = 0.0 ! ! A16 A(9,12,13) 119.7048 -DE/DX = 0.0 ! ! A17 A(9,12,14) 124.9751 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.3201 -DE/DX = 0.0 ! ! A19 A(6,14,12) 112.0405 -DE/DX = 0.0 ! ! A20 A(6,14,15) 108.389 -DE/DX = 0.0 ! ! A21 A(6,14,16) 109.5498 -DE/DX = 0.0 ! ! A22 A(12,14,15) 109.2943 -DE/DX = 0.0 ! ! A23 A(12,14,16) 109.9836 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.7198 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.3267 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1143 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.8392 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 115.9105 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -1.8382 -DE/DX = 0.0 ! ! D7 D(1,4,6,14) -123.9356 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -64.0448 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 178.2065 -DE/DX = 0.0 ! ! D10 D(5,4,6,14) 56.1091 -DE/DX = 0.0 ! ! D11 D(4,6,14,12) 64.1694 -DE/DX = 0.0 ! ! D12 D(4,6,14,15) -175.1506 -DE/DX = 0.0 ! ! D13 D(4,6,14,16) -58.1754 -DE/DX = 0.0 ! ! D14 D(7,6,14,12) -175.1506 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) -54.4705 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) 62.5047 -DE/DX = 0.0 ! ! D17 D(8,6,14,12) -58.1754 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) 62.5047 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) 179.4799 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) -179.7198 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) 0.3267 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) 0.1143 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) -179.8392 -DE/DX = 0.0 ! ! D24 D(9,12,14,6) -123.9356 -DE/DX = 0.0 ! ! D25 D(9,12,14,15) 115.9105 -DE/DX = 0.0 ! ! D26 D(9,12,14,16) -1.8382 -DE/DX = 0.0 ! ! D27 D(13,12,14,6) 56.1091 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -64.0448 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 178.2065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.138943 -0.983055 0.499563 2 1 0 2.132095 -0.914068 1.571917 3 1 0 2.683643 -1.806952 0.079522 4 6 0 1.511783 -0.108009 -0.256695 5 1 0 1.537778 -0.213031 -1.328074 6 6 0 0.730024 1.075306 0.256682 7 1 0 1.208425 1.993151 -0.075237 8 1 0 0.734159 1.079955 1.341611 9 6 0 -2.135879 -0.989697 -0.499559 10 1 0 -2.129245 -0.920694 -1.571913 11 1 0 -2.678017 -1.815280 -0.079515 12 6 0 -1.511440 -0.112704 0.256695 13 1 0 -1.537108 -0.217801 1.328075 14 6 0 -0.733361 1.073032 -0.256686 15 1 0 -1.214611 1.989388 0.075228 16 1 0 -0.737510 1.077664 -1.341615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074592 0.000000 3 H 1.073284 1.824469 0.000000 4 C 1.315660 2.092448 2.091101 0.000000 5 H 2.072341 3.042139 2.415557 1.076828 0.000000 6 C 2.506171 2.766452 3.486462 1.508290 2.196298 7 H 3.170814 3.466728 4.079338 2.130687 2.558380 8 H 2.634098 2.446098 3.705076 2.137882 3.073244 9 C 4.390033 4.744716 4.922502 3.760557 3.845179 10 H 4.744716 5.295538 5.164938 3.955672 3.742633 11 H 4.922502 5.164938 5.364024 4.527757 4.679639 12 C 3.760557 3.955672 4.527757 3.066507 3.437919 13 H 3.845179 3.742633 4.679639 3.437919 4.063259 14 C 3.612414 3.937410 4.481434 2.536834 2.821329 15 H 4.501311 4.676598 5.441378 3.455788 3.794146 16 H 3.988794 4.548659 4.695202 2.764451 2.615914 6 7 8 9 10 6 C 0.000000 7 H 1.086957 0.000000 8 H 1.084947 1.751089 0.000000 9 C 3.612414 4.501311 3.988794 0.000000 10 H 3.937410 4.676598 4.548659 1.074592 0.000000 11 H 4.481434 5.441378 4.695202 1.073284 1.824469 12 C 2.536834 3.455788 2.764451 1.315660 2.092448 13 H 2.821329 3.794146 2.615914 2.072341 3.042139 14 C 1.550822 2.156403 2.169842 2.506171 2.766452 15 H 2.156403 2.427706 2.495695 3.170814 3.466728 16 H 2.169842 2.495695 3.060313 2.634098 2.446098 11 12 13 14 15 11 H 0.000000 12 C 2.091101 0.000000 13 H 2.415557 1.076828 0.000000 14 C 3.486462 1.508290 2.196298 0.000000 15 H 4.079338 2.130687 2.558380 1.086957 0.000000 16 H 3.705076 2.137882 3.073244 1.084947 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128362 -2.191260 -0.985977 2 1 0 -1.186207 -2.367191 -0.916981 3 1 0 0.378068 -2.655231 -1.810717 4 6 0 0.510307 -1.445840 -0.109956 5 1 0 1.570442 -1.288887 -0.215015 6 6 0 -0.128362 -0.764712 1.074571 7 1 0 0.280402 -1.181023 1.991672 8 1 0 -1.196746 -0.953509 1.079211 9 6 0 0.128362 2.191260 -0.985977 10 1 0 1.186207 2.367191 -0.916981 11 1 0 -0.378068 2.655231 -1.810717 12 6 0 -0.510307 1.445840 -0.109956 13 1 0 -1.570442 1.288887 -0.215015 14 6 0 0.128362 0.764712 1.074571 15 1 0 -0.280402 1.181023 1.991672 16 1 0 1.196746 0.953509 1.079211 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446584 2.1866100 1.7839108 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187656 0.399978 0.396374 0.549010 -0.040205 -0.078349 2 H 0.399978 0.472004 -0.021818 -0.055068 0.002328 -0.001964 3 H 0.396374 -0.021818 0.467188 -0.051146 -0.002165 0.002631 4 C 0.549010 -0.055068 -0.051146 5.266748 0.398152 0.267077 5 H -0.040205 0.002328 -0.002165 0.398152 0.461019 -0.041260 6 C -0.078349 -0.001964 0.002631 0.267077 -0.041260 5.458653 7 H 0.000533 0.000080 -0.000064 -0.048813 -0.000154 0.387702 8 H 0.001954 0.002358 0.000056 -0.050528 0.002267 0.391223 9 C -0.000064 0.000000 0.000004 0.000696 0.000060 0.000848 10 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 11 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 12 C 0.000696 0.000027 0.000006 0.001762 0.000186 -0.090307 13 H 0.000060 0.000028 0.000001 0.000186 0.000019 -0.000404 14 C 0.000848 0.000001 -0.000071 -0.090307 -0.000404 0.248416 15 H -0.000049 0.000000 0.000001 0.003923 -0.000024 -0.045026 16 H 0.000080 0.000004 0.000001 -0.001258 0.001946 -0.041200 7 8 9 10 11 12 1 C 0.000533 0.001954 -0.000064 0.000000 0.000004 0.000696 2 H 0.000080 0.002358 0.000000 0.000000 0.000000 0.000027 3 H -0.000064 0.000056 0.000004 0.000000 0.000000 0.000006 4 C -0.048813 -0.050528 0.000696 0.000027 0.000006 0.001762 5 H -0.000154 0.002267 0.000060 0.000028 0.000001 0.000186 6 C 0.387702 0.391223 0.000848 0.000001 -0.000071 -0.090307 7 H 0.503809 -0.023223 -0.000049 0.000000 0.000001 0.003923 8 H -0.023223 0.501007 0.000080 0.000004 0.000001 -0.001258 9 C -0.000049 0.000080 5.187656 0.399978 0.396374 0.549010 10 H 0.000000 0.000004 0.399978 0.472004 -0.021818 -0.055068 11 H 0.000001 0.000001 0.396374 -0.021818 0.467188 -0.051146 12 C 0.003923 -0.001258 0.549010 -0.055068 -0.051146 5.266748 13 H -0.000024 0.001946 -0.040205 0.002328 -0.002165 0.398152 14 C -0.045026 -0.041200 -0.078349 -0.001964 0.002631 0.267077 15 H -0.001409 -0.001294 0.000533 0.000080 -0.000064 -0.048813 16 H -0.001294 0.002908 0.001954 0.002358 0.000056 -0.050528 13 14 15 16 1 C 0.000060 0.000848 -0.000049 0.000080 2 H 0.000028 0.000001 0.000000 0.000004 3 H 0.000001 -0.000071 0.000001 0.000001 4 C 0.000186 -0.090307 0.003923 -0.001258 5 H 0.000019 -0.000404 -0.000024 0.001946 6 C -0.000404 0.248416 -0.045026 -0.041200 7 H -0.000024 -0.045026 -0.001409 -0.001294 8 H 0.001946 -0.041200 -0.001294 0.002908 9 C -0.040205 -0.078349 0.000533 0.001954 10 H 0.002328 -0.001964 0.000080 0.002358 11 H -0.002165 0.002631 -0.000064 0.000056 12 C 0.398152 0.267077 -0.048813 -0.050528 13 H 0.461019 -0.041260 -0.000154 0.002267 14 C -0.041260 5.458653 0.387702 0.391223 15 H -0.000154 0.387702 0.503809 -0.023223 16 H 0.002267 0.391223 -0.023223 0.501007 Mulliken charges: 1 1 C -0.418525 2 H 0.202042 3 H 0.209003 4 C -0.190465 5 H 0.218208 6 C -0.457970 7 H 0.224008 8 H 0.213698 9 C -0.418525 10 H 0.202042 11 H 0.209003 12 C -0.190465 13 H 0.218208 14 C -0.457970 15 H 0.224008 16 H 0.213698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007480 4 C 0.027743 6 C -0.020263 9 C -0.007480 12 C 0.027743 14 C -0.020263 Electronic spatial extent (au): = 735.8181 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= -710.6062 ZZZZ= -250.2973 XXXY= 11.0234 XXXZ= 0.0000 YYYX= 18.4561 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3870 XXZZ= -59.5114 YYZZ= -136.8242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.6524 N-N= 2.187382867861D+02 E-N=-9.757276536066D+02 KE= 2.312793206094D+02 Symmetry A KE= 1.166988399789D+02 Symmetry B KE= 1.145804806305D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RHF|3-21G|C6H10|AM5713|04-Feb-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Opt to M in of Final IRC structure_HF||0,1|C,2.1389430047,-0.9830552954,0.49956 33459|H,2.1320948621,-0.9140684552,1.5719168363|H,2.6836428385,-1.8069 515225,0.0795221802|C,1.5117828825,-0.1080094945,-0.25669485|H,1.53777 76748,-0.2130305193,-1.3280737593|C,0.7300241759,1.0753059775,0.256681 7775|H,1.2084252148,1.9931507616,-0.0752367449|H,0.7341586814,1.079955 0924,1.3416106384|C,-2.1358787842,-0.989697046,-0.4995591896|H,-2.1292 449677,-0.9206937731,-1.57191297|H,-2.6780166484,-1.8152795834,-0.0795 145573|C,-1.5114399277,-0.1127040836,0.2566953241|H,-1.5371083651,-0.2 178008483,1.328074675|C,-0.7333608306,1.0730319698,-0.2566862823|H,-1. 2146107486,1.9893876196,0.0752283852|H,-0.7375097511,1.0776636586,-1.3 416151628||Version=EM64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=4.75 2e-009|RMSF=4.747e-006|Dipole=-0.0002326,0.1497262,-0.0000003|Quadrupo le=-2.207314,0.3270755,1.8802386,-0.0039367,-0.1183542,-0.0001806|PG=C 02 [X(C6H10)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 15:37:01 2016.