Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3852. 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 18-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Ch air and Boat Structures\chair_ts_guess_opt+freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=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=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(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; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.6098 -1.05162 0.03849 H -2.65683 -1.29701 0.01597 C -1.03373 -0.55978 -1.12525 H -1.60861 -0.42666 -2.0205 H 0.00721 -0.29797 -1.16165 C -0.92315 -1.2475 1.22938 H 0.12333 -1.02005 1.31062 H -1.41499 -1.63063 2.10171 C -0.49981 -2.89694 -0.4554 H 0.55072 -2.66815 -0.42302 C -1.17139 -2.69299 -1.6535 H -0.66485 -2.31978 -2.52172 H -2.22049 -2.90397 -1.74469 C -1.09517 -3.37681 0.70363 H -2.14047 -3.62196 0.7302 H -0.53143 -3.51694 1.60487 Add virtual bond connecting atoms C9 and C1 Dist= 4.18D+00. Add virtual bond connecting atoms C11 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H12 and C3 Dist= 4.30D+00. Add virtual bond connecting atoms H12 and H4 Dist= 4.11D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2094 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.202 calculate D2E/DX2 analytically ! ! R8 R(3,12) 2.2768 calculate D2E/DX2 analytically ! ! R9 R(4,12) 2.1739 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.2 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3886 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8465 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8482 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 107.0863 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 124.3053 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 84.2642 calculate D2E/DX2 analytically ! ! A6 A(6,1,9) 79.9477 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 121.42 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 121.122 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 80.3268 calculate D2E/DX2 analytically ! ! A10 A(1,3,12) 107.9059 calculate D2E/DX2 analytically ! ! A11 A(4,3,5) 117.458 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 83.4802 calculate D2E/DX2 analytically ! ! A13 A(5,3,11) 106.7757 calculate D2E/DX2 analytically ! ! A14 A(5,3,12) 90.6085 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 121.1209 calculate D2E/DX2 analytically ! ! A16 A(1,6,8) 121.4215 calculate D2E/DX2 analytically ! ! A17 A(1,6,14) 83.8524 calculate D2E/DX2 analytically ! ! A18 A(7,6,8) 117.4576 calculate D2E/DX2 analytically ! ! A19 A(7,6,14) 107.4122 calculate D2E/DX2 analytically ! ! A20 A(8,6,14) 79.2053 calculate D2E/DX2 analytically ! ! A21 A(1,9,10) 107.8358 calculate D2E/DX2 analytically ! ! A22 A(1,9,11) 80.0501 calculate D2E/DX2 analytically ! ! A23 A(1,9,14) 83.491 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 117.8465 calculate D2E/DX2 analytically ! ! A25 A(10,9,14) 117.8482 calculate D2E/DX2 analytically ! ! A26 A(11,9,14) 124.3053 calculate D2E/DX2 analytically ! ! A27 A(3,11,9) 84.5522 calculate D2E/DX2 analytically ! ! A28 A(3,11,13) 105.7684 calculate D2E/DX2 analytically ! ! A29 A(9,11,12) 121.42 calculate D2E/DX2 analytically ! ! A30 A(9,11,13) 121.122 calculate D2E/DX2 analytically ! ! A31 A(12,11,13) 117.458 calculate D2E/DX2 analytically ! ! A32 A(4,12,11) 84.9128 calculate D2E/DX2 analytically ! ! A33 A(6,14,9) 80.2972 calculate D2E/DX2 analytically ! ! A34 A(6,14,15) 106.9245 calculate D2E/DX2 analytically ! ! A35 A(6,14,16) 83.3681 calculate D2E/DX2 analytically ! ! A36 A(9,14,15) 121.1209 calculate D2E/DX2 analytically ! ! A37 A(9,14,16) 121.4215 calculate D2E/DX2 analytically ! ! A38 A(15,14,16) 117.4576 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -76.1664 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) -77.9881 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,11) 103.8336 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,12) 102.0119 calculate D2E/DX2 analytically ! ! D9 D(9,1,3,4) 106.314 calculate D2E/DX2 analytically ! ! D10 D(9,1,3,5) -73.686 calculate D2E/DX2 analytically ! ! D11 D(9,1,3,11) 30.1476 calculate D2E/DX2 analytically ! ! D12 D(9,1,3,12) 28.3258 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,7) -180.0 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,14) 73.3488 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,14) -106.6512 calculate D2E/DX2 analytically ! ! D19 D(9,1,6,7) 75.8877 calculate D2E/DX2 analytically ! ! D20 D(9,1,6,8) -104.1123 calculate D2E/DX2 analytically ! ! D21 D(9,1,6,14) -30.7635 calculate D2E/DX2 analytically ! ! D22 D(2,1,9,10) -179.2356 calculate D2E/DX2 analytically ! ! D23 D(2,1,9,11) 64.5497 calculate D2E/DX2 analytically ! ! D24 D(2,1,9,14) -62.0298 calculate D2E/DX2 analytically ! ! D25 D(3,1,9,10) 63.3607 calculate D2E/DX2 analytically ! ! D26 D(3,1,9,11) -52.854 calculate D2E/DX2 analytically ! ! D27 D(3,1,9,14) -179.4334 calculate D2E/DX2 analytically ! ! D28 D(6,1,9,10) -63.0148 calculate D2E/DX2 analytically ! ! D29 D(6,1,9,11) -179.2296 calculate D2E/DX2 analytically ! ! D30 D(6,1,9,14) 54.191 calculate D2E/DX2 analytically ! ! D31 D(1,3,11,9) -53.0078 calculate D2E/DX2 analytically ! ! D32 D(1,3,11,13) 67.828 calculate D2E/DX2 analytically ! ! D33 D(4,3,11,9) -176.4949 calculate D2E/DX2 analytically ! ! D34 D(4,3,11,13) -55.6591 calculate D2E/DX2 analytically ! ! D35 D(5,3,11,9) 66.7436 calculate D2E/DX2 analytically ! ! D36 D(5,3,11,13) -172.4206 calculate D2E/DX2 analytically ! ! D37 D(11,4,12,3) -60.8931 calculate D2E/DX2 analytically ! ! D38 D(1,6,14,9) 54.3888 calculate D2E/DX2 analytically ! ! D39 D(1,6,14,15) -65.3506 calculate D2E/DX2 analytically ! ! D40 D(1,6,14,16) 177.9164 calculate D2E/DX2 analytically ! ! D41 D(7,6,14,9) -66.343 calculate D2E/DX2 analytically ! ! D42 D(7,6,14,15) 173.9176 calculate D2E/DX2 analytically ! ! D43 D(7,6,14,16) 57.1846 calculate D2E/DX2 analytically ! ! D44 D(8,6,14,9) 178.0532 calculate D2E/DX2 analytically ! ! D45 D(8,6,14,15) 58.3138 calculate D2E/DX2 analytically ! ! D46 D(8,6,14,16) -58.4193 calculate D2E/DX2 analytically ! ! D47 D(1,9,11,3) 30.159 calculate D2E/DX2 analytically ! ! D48 D(1,9,11,12) 105.0119 calculate D2E/DX2 analytically ! ! D49 D(1,9,11,13) -74.9881 calculate D2E/DX2 analytically ! ! D50 D(10,9,11,3) -74.8529 calculate D2E/DX2 analytically ! ! D51 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D52 D(10,9,11,13) -180.0 calculate D2E/DX2 analytically ! ! D53 D(14,9,11,3) 105.1471 calculate D2E/DX2 analytically ! ! D54 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D55 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D56 D(1,9,14,6) -30.7512 calculate D2E/DX2 analytically ! ! D57 D(1,9,14,15) 73.2392 calculate D2E/DX2 analytically ! ! D58 D(1,9,14,16) -106.7608 calculate D2E/DX2 analytically ! ! D59 D(10,9,14,6) 76.0097 calculate D2E/DX2 analytically ! ! D60 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D61 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D62 D(11,9,14,6) -103.9903 calculate D2E/DX2 analytically ! ! D63 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D64 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D65 D(9,11,12,4) -102.5824 calculate D2E/DX2 analytically ! ! D66 D(13,11,12,4) 77.4176 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609805 -1.051615 0.038492 2 1 0 -2.656835 -1.297013 0.015973 3 6 0 -1.033733 -0.559777 -1.125250 4 1 0 -1.608611 -0.426658 -2.020503 5 1 0 0.007208 -0.297971 -1.161646 6 6 0 -0.923147 -1.247497 1.229381 7 1 0 0.123328 -1.020048 1.310622 8 1 0 -1.414985 -1.630635 2.101715 9 6 0 -0.499809 -2.896942 -0.455403 10 1 0 0.550717 -2.668151 -0.423019 11 6 0 -1.171393 -2.692992 -1.653501 12 1 0 -0.664851 -2.319778 -2.521722 13 1 0 -2.220488 -2.903968 -1.744688 14 6 0 -1.095171 -3.376814 0.703628 15 1 0 -2.140467 -3.621956 0.730202 16 1 0 -0.531434 -3.516941 1.604865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388546 2.116688 0.000000 4 H 2.151751 2.450209 1.072232 0.000000 5 H 2.150126 3.079285 1.073977 1.834412 0.000000 6 C 1.388555 2.116715 2.455500 3.421313 2.735722 7 H 2.150131 3.079307 2.735712 3.801068 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 9 C 2.209356 2.726670 2.489199 3.127504 2.740529 10 H 2.737523 3.515838 2.729259 3.498420 2.541402 11 C 2.397741 2.634850 2.201955 2.337117 2.714249 12 H 3.009298 3.384368 2.276799 2.173892 2.527681 13 H 2.642703 2.423351 2.699504 2.566618 3.477612 14 C 2.472611 2.690211 3.359207 4.048200 3.764806 15 H 2.714170 2.486386 3.747600 4.249608 4.386396 16 H 3.113558 3.459767 4.055941 4.884000 4.278492 6 7 8 9 10 6 C 0.000000 7 H 1.073985 0.000000 8 H 1.072224 1.834408 0.000000 9 C 2.395492 2.651392 2.996654 0.000000 10 H 2.630771 2.429900 3.363734 1.075639 0.000000 11 C 3.234516 3.641575 3.910190 1.388546 2.116688 12 H 3.909895 4.122789 4.734320 2.151751 2.450209 13 H 3.643086 4.286905 4.130984 2.150126 3.079285 14 C 2.200000 2.721678 2.259662 1.388555 2.116715 15 H 2.714609 3.497368 2.524427 2.150131 3.079307 16 H 2.333410 2.598031 2.141419 2.151768 2.450267 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.073977 1.834412 0.000000 14 C 2.455500 3.421313 2.735722 0.000000 15 H 2.735712 3.801068 2.578176 1.073985 0.000000 16 H 3.421315 4.298805 3.801073 1.072224 1.834408 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237907 -0.957032 -0.491546 2 1 0 -0.197701 -0.786754 -1.552861 3 6 0 -1.464958 -0.813531 0.142342 4 1 0 -2.347388 -0.541990 -0.402877 5 1 0 -1.565153 -0.970964 1.199982 6 6 0 0.940644 -1.305887 0.154522 7 1 0 0.960631 -1.487919 1.212780 8 1 0 1.864059 -1.403953 -0.381529 9 6 0 0.244880 0.961297 0.492419 10 1 0 0.221316 0.801219 1.555818 11 6 0 -0.943017 1.307236 -0.137888 12 1 0 -1.857406 1.412917 0.412025 13 1 0 -0.979610 1.479272 -1.197365 14 6 0 1.461184 0.808416 -0.159745 15 1 0 1.544704 0.955531 -1.220323 16 1 0 2.351590 0.539642 0.373736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6511709 4.2897997 2.6587981 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.8008728266 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724727. 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) = -231.493174093 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0003 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-02 1.74D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-03 3.64D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-05 2.47D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-07 1.82D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-09 1.40D-05. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-11 7.76D-07. 34 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-13 5.08D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-16 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 305 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17385 -11.17235 -11.16512 -11.16448 -11.15839 Alpha occ. eigenvalues -- -11.15758 -1.12158 -1.01938 -0.96137 -0.86967 Alpha occ. eigenvalues -- -0.77021 -0.76540 -0.64930 -0.63598 -0.61273 Alpha occ. eigenvalues -- -0.59151 -0.55228 -0.52318 -0.51049 -0.50164 Alpha occ. eigenvalues -- -0.49349 -0.27592 -0.24947 Alpha virt. eigenvalues -- 0.12167 0.19931 0.25988 0.26081 0.27049 Alpha virt. eigenvalues -- 0.30530 0.31735 0.33445 0.35993 0.37563 Alpha virt. eigenvalues -- 0.37909 0.38379 0.44322 0.52580 0.54969 Alpha virt. eigenvalues -- 0.56765 0.62304 0.86838 0.88571 0.93141 Alpha virt. eigenvalues -- 0.93406 0.97600 1.02418 1.03089 1.07066 Alpha virt. eigenvalues -- 1.07421 1.08498 1.08611 1.16041 1.18171 Alpha virt. eigenvalues -- 1.25480 1.29081 1.29582 1.33000 1.35080 Alpha virt. eigenvalues -- 1.35290 1.39051 1.41224 1.42013 1.42822 Alpha virt. eigenvalues -- 1.47068 1.54812 1.58201 1.67348 1.79424 Alpha virt. eigenvalues -- 1.83079 1.85193 2.10926 2.20256 2.41672 Alpha virt. eigenvalues -- 2.47586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.552352 0.407504 0.489336 -0.046635 -0.052680 0.494469 2 H 0.407504 0.441567 -0.038078 -0.001256 0.001817 -0.037709 3 C 0.489336 -0.038078 5.378966 0.395406 0.397176 -0.091028 4 H -0.046635 -0.001256 0.395406 0.450726 -0.020159 0.002487 5 H -0.052680 0.001817 0.397176 -0.020159 0.459163 0.001784 6 C 0.494469 -0.037709 -0.091028 0.002487 0.001784 5.422630 7 H -0.053192 0.001825 0.001651 0.000011 0.001421 0.398618 8 H -0.046564 -0.001261 0.002481 -0.000043 0.000009 0.397164 9 C -0.268791 -0.002179 -0.094653 0.000578 0.000486 -0.116353 10 H -0.001936 0.000138 0.000882 0.000092 0.000579 0.000080 11 C -0.113866 0.000063 0.006583 -0.011008 -0.004898 -0.025118 12 H -0.000754 0.000164 -0.011857 -0.003156 -0.000066 0.000126 13 H -0.000349 0.000459 -0.005733 0.000034 0.000225 0.000586 14 C -0.097753 0.000605 -0.014433 0.000024 0.000326 0.005337 15 H 0.000353 0.000631 0.000342 0.000001 0.000000 -0.004900 16 H 0.000589 0.000113 0.000021 0.000000 0.000001 -0.011228 7 8 9 10 11 12 1 C -0.053192 -0.046564 -0.268791 -0.001936 -0.113866 -0.000754 2 H 0.001825 -0.001261 -0.002179 0.000138 0.000063 0.000164 3 C 0.001651 0.002481 -0.094653 0.000882 0.006583 -0.011857 4 H 0.000011 -0.000043 0.000578 0.000092 -0.011008 -0.003156 5 H 0.001421 0.000009 0.000486 0.000579 -0.004898 -0.000066 6 C 0.398618 0.397164 -0.116353 0.000080 -0.025118 0.000126 7 H 0.461917 -0.019955 -0.000049 0.000447 0.000575 0.000000 8 H -0.019955 0.453577 -0.000880 0.000172 0.000136 -0.000001 9 C -0.000049 -0.000880 5.550619 0.407418 0.494181 -0.046398 10 H 0.000447 0.000172 0.407418 0.441244 -0.037285 -0.001298 11 C 0.000575 0.000136 0.494181 -0.037285 5.420243 0.396901 12 H 0.000000 -0.000001 -0.046398 -0.001298 0.396901 0.452749 13 H -0.000004 -0.000001 -0.053476 0.001826 0.398946 -0.020014 14 C -0.005066 -0.012741 0.489708 -0.038332 -0.091596 0.002491 15 H 0.000209 -0.000041 -0.052505 0.001814 0.001815 0.000010 16 H 0.000090 -0.003414 -0.046407 -0.001256 0.002479 -0.000043 13 14 15 16 1 C -0.000349 -0.097753 0.000353 0.000589 2 H 0.000459 0.000605 0.000631 0.000113 3 C -0.005733 -0.014433 0.000342 0.000021 4 H 0.000034 0.000024 0.000001 0.000000 5 H 0.000225 0.000326 0.000000 0.000001 6 C 0.000586 0.005337 -0.004900 -0.011228 7 H -0.000004 -0.005066 0.000209 0.000090 8 H -0.000001 -0.012741 -0.000041 -0.003414 9 C -0.053476 0.489708 -0.052505 -0.046407 10 H 0.001826 -0.038332 0.001814 -0.001256 11 C 0.398946 -0.091596 0.001815 0.002479 12 H -0.020014 0.002491 0.000010 -0.000043 13 H 0.463578 0.001705 0.001411 0.000011 14 C 0.001705 5.385464 0.396770 0.395273 15 H 0.001411 0.396770 0.458189 -0.020108 16 H 0.000011 0.395273 -0.020108 0.450102 Mulliken charges: 1 1 C -0.262080 2 H 0.225598 3 C -0.417061 4 H 0.232899 5 H 0.214816 6 C -0.436946 7 H 0.211502 8 H 0.231360 9 C -0.261297 10 H 0.225414 11 C -0.438152 12 H 0.231147 13 H 0.210796 14 C -0.417783 15 H 0.216011 16 H 0.233777 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036483 3 C 0.030654 6 C 0.005916 9 C -0.035883 11 C 0.003791 14 C 0.032004 APT charges: 1 1 C -0.430995 2 H 0.419856 3 C -0.884596 4 H 0.489976 5 H 0.415778 6 C -0.894827 7 H 0.410799 8 H 0.475031 9 C -0.434914 10 H 0.421975 11 C -0.896464 12 H 0.477477 13 H 0.407001 14 C -0.881806 15 H 0.414456 16 H 0.491254 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011139 3 C 0.021158 6 C -0.008997 9 C -0.012939 11 C -0.011986 14 C 0.023903 Electronic spatial extent (au): = 545.9019 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0337 Y= -0.0039 Z= 0.0003 Tot= 0.0340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4736 YY= -48.0486 ZZ= -35.8746 XY= -2.2000 XZ= -0.5893 YZ= -2.4194 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3253 YY= -8.2497 ZZ= 3.9243 XY= -2.2000 XZ= -0.5893 YZ= -2.4194 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1474 YYY= -0.0514 ZZZ= 0.0056 XYY= -0.0345 XXY= 0.0001 XXZ= 0.0077 XZZ= -0.0014 YZZ= 0.0188 YYZ= 0.1303 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -315.0636 YYYY= -361.4982 ZZZZ= -91.7738 XXXY= -10.7112 XXXZ= -0.7760 YYYX= -7.4749 YYYZ= -9.9723 ZZZX= -1.3361 ZZZY= -5.5499 XXYY= -115.4154 XXZZ= -70.0350 YYZZ= -67.6277 XXYZ= -1.6123 YYXZ= -1.8458 ZZXY= -0.9698 N-N= 2.358008728266D+02 E-N=-1.009818724471D+03 KE= 2.314214142300D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.461 -4.126 65.836 -2.769 -10.958 49.804 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016429528 0.136817958 0.040103175 2 1 0.002425751 -0.000636627 -0.000250367 3 6 -0.029724074 -0.017951794 0.022943697 4 1 -0.002993265 0.013306287 0.005862510 5 1 -0.000884195 -0.000124546 -0.000264147 6 6 -0.033604120 0.002582420 -0.020177869 7 1 -0.001111828 -0.000668767 0.000752952 8 1 -0.003956608 0.016963999 0.002926310 9 6 0.015795293 -0.136047373 -0.040137087 10 1 -0.002360503 0.000824744 0.000201538 11 6 0.032251606 -0.001039826 0.020686523 12 1 0.003715140 -0.016230697 -0.002720753 13 1 0.001324707 -0.000028733 -0.000967395 14 6 0.031707421 0.015814760 -0.023343834 15 1 0.000929775 0.000120445 0.000419769 16 1 0.002914429 -0.013702250 -0.006035023 ------------------------------------------------------------------- Cartesian Forces: Max 0.136817958 RMS 0.031813501 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067093769 RMS 0.011412923 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07372 -0.00609 0.00956 0.01106 0.01325 Eigenvalues --- 0.01447 0.01551 0.01710 0.01884 0.02150 Eigenvalues --- 0.02256 0.02303 0.02697 0.02898 0.03314 Eigenvalues --- 0.04589 0.05683 0.05939 0.06211 0.06331 Eigenvalues --- 0.06665 0.06989 0.07683 0.08162 0.09140 Eigenvalues --- 0.09808 0.10376 0.11870 0.30951 0.34111 Eigenvalues --- 0.37528 0.38925 0.39093 0.39460 0.39700 Eigenvalues --- 0.39835 0.39888 0.40017 0.40238 0.40421 Eigenvalues --- 0.41265 0.49658 Eigenvectors required to have negative eigenvalues: R12 R7 D54 D51 D48 1 -0.47018 0.37164 -0.22692 -0.19051 -0.16289 D14 R8 D5 D17 D61 1 -0.16135 0.16105 -0.15777 -0.15705 -0.15554 RFO step: Lambda0=1.965543568D-04 Lambda=-7.93148911D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.03284188 RMS(Int)= 0.00102873 Iteration 2 RMS(Cart)= 0.00081208 RMS(Int)= 0.00068238 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00068237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 -0.00221 0.00000 0.00025 0.00025 2.03291 R2 2.62397 -0.02596 0.00000 -0.01310 -0.01292 2.61105 R3 2.62399 -0.02804 0.00000 -0.01726 -0.01753 2.60646 R4 4.17508 0.06709 0.00000 0.21008 0.20985 4.38492 R5 2.02622 -0.00668 0.00000 -0.00276 -0.00299 2.02324 R6 2.02952 -0.00088 0.00000 -0.00084 -0.00084 2.02868 R7 4.16109 0.01979 0.00000 -0.04687 -0.04605 4.11504 R8 4.30253 0.01505 0.00000 0.02506 0.02489 4.32742 R9 4.10806 0.01420 0.00000 0.05578 0.05521 4.16327 R10 2.02954 -0.00117 0.00000 -0.00073 -0.00073 2.02881 R11 2.02621 -0.00187 0.00000 0.00068 0.00068 2.02689 R12 4.15740 0.04510 0.00000 -0.02436 -0.02445 4.13295 R13 2.03266 -0.00212 0.00000 0.00028 0.00028 2.03294 R14 2.62397 -0.02632 0.00000 -0.01563 -0.01546 2.60851 R15 2.62399 -0.03002 0.00000 -0.01504 -0.01463 2.60936 R16 2.02622 -0.00949 0.00000 -0.00576 -0.00558 2.02065 R17 2.02952 -0.00121 0.00000 -0.00023 -0.00023 2.02930 R18 2.02954 -0.00092 0.00000 -0.00089 -0.00089 2.02865 R19 2.02621 -0.00175 0.00000 0.00038 0.00038 2.02659 A1 2.05681 0.00070 0.00000 0.00326 0.00405 2.06086 A2 2.05684 -0.00175 0.00000 0.00161 0.00199 2.05883 A3 1.86901 -0.00283 0.00000 0.04097 0.04063 1.90964 A4 2.16954 0.00105 0.00000 -0.00486 -0.00712 2.16242 A5 1.47069 -0.00816 0.00000 -0.05249 -0.05202 1.41867 A6 1.39535 0.00321 0.00000 -0.02648 -0.02665 1.36870 A7 2.11918 -0.00102 0.00000 0.00416 0.00293 2.12210 A8 2.11398 0.00108 0.00000 0.00030 0.00027 2.11424 A9 1.40197 0.01267 0.00000 0.05137 0.05222 1.45418 A10 1.88331 0.00868 0.00000 0.05117 0.05146 1.93477 A11 2.05003 -0.00006 0.00000 -0.00446 -0.00426 2.04577 A12 1.45700 0.00097 0.00000 0.02731 0.02748 1.48449 A13 1.86359 -0.01048 0.00000 -0.03906 -0.03967 1.82392 A14 1.58142 -0.00566 0.00000 -0.02726 -0.02717 1.55424 A15 2.11396 -0.00066 0.00000 -0.00042 -0.00041 2.11355 A16 2.11920 0.00227 0.00000 0.00548 0.00330 2.12250 A17 1.46350 0.00512 0.00000 0.03599 0.03673 1.50023 A18 2.05002 -0.00161 0.00000 -0.00507 -0.00445 2.04557 A19 1.87470 -0.01400 0.00000 -0.04572 -0.04631 1.82839 A20 1.38239 0.01610 0.00000 0.05870 0.05889 1.44128 A21 1.88209 -0.00349 0.00000 0.04216 0.04184 1.92393 A22 1.39714 -0.00367 0.00000 -0.03696 -0.03689 1.36025 A23 1.45719 -0.00242 0.00000 -0.04813 -0.04793 1.40926 A24 2.05681 0.00010 0.00000 0.00599 0.00655 2.06336 A25 2.05684 -0.00059 0.00000 0.00211 0.00268 2.05952 A26 2.16954 0.00049 0.00000 -0.00811 -0.01056 2.15898 A27 1.47571 0.00898 0.00000 0.04040 0.04089 1.51661 A28 1.84601 -0.00936 0.00000 -0.03747 -0.03794 1.80807 A29 2.11918 0.00373 0.00000 0.01777 0.01687 2.13605 A30 2.11398 0.00082 0.00000 -0.00260 -0.00255 2.11142 A31 2.05003 -0.00455 0.00000 -0.01518 -0.01515 2.03488 A32 1.48201 0.00428 0.00000 -0.02042 -0.01984 1.46216 A33 1.40145 0.01126 0.00000 0.05412 0.05519 1.45664 A34 1.86618 -0.01506 0.00000 -0.05007 -0.05045 1.81574 A35 1.45505 0.01124 0.00000 0.04371 0.04350 1.49855 A36 2.11396 -0.00207 0.00000 -0.00196 -0.00163 2.11233 A37 2.11920 0.00286 0.00000 0.00490 0.00255 2.12176 A38 2.05002 -0.00078 0.00000 -0.00293 -0.00246 2.04756 D1 0.00000 0.00633 0.00000 0.03561 0.03580 0.03580 D2 3.14159 0.00125 0.00000 -0.01487 -0.01511 3.12648 D3 -1.32935 -0.00368 0.00000 -0.03073 -0.03083 -1.36019 D4 -1.36115 0.00060 0.00000 -0.01385 -0.01375 -1.37490 D5 -3.14159 -0.00345 0.00000 -0.01563 -0.01525 3.12634 D6 0.00000 -0.00853 0.00000 -0.06611 -0.06617 -0.06617 D7 1.81224 -0.01346 0.00000 -0.08197 -0.08189 1.73035 D8 1.78044 -0.00918 0.00000 -0.06509 -0.06481 1.71563 D9 1.85553 -0.00109 0.00000 0.05480 0.05508 1.91061 D10 -1.28606 -0.00617 0.00000 0.00432 0.00417 -1.28190 D11 0.52617 -0.01110 0.00000 -0.01154 -0.01155 0.51462 D12 0.49438 -0.00682 0.00000 0.00534 0.00553 0.49990 D13 -3.14159 0.00013 0.00000 0.01518 0.01530 -3.12629 D14 0.00000 -0.00872 0.00000 -0.04624 -0.04638 -0.04638 D15 1.28018 0.01350 0.00000 0.04719 0.04744 1.32762 D16 0.00000 0.00991 0.00000 0.06643 0.06631 0.06631 D17 3.14159 0.00106 0.00000 0.00500 0.00463 -3.13697 D18 -1.86142 0.02328 0.00000 0.09843 0.09844 -1.76297 D19 1.32449 0.00164 0.00000 -0.01787 -0.01737 1.30712 D20 -1.81710 -0.00721 0.00000 -0.07929 -0.07905 -1.89615 D21 -0.53692 0.01501 0.00000 0.01414 0.01476 -0.52216 D22 -3.12825 -0.00055 0.00000 -0.00234 -0.00236 -3.13061 D23 1.12660 0.00021 0.00000 0.00299 0.00336 1.12996 D24 -1.08262 -0.00203 0.00000 -0.01314 -0.01388 -1.09651 D25 1.10585 0.00125 0.00000 0.00780 0.00820 1.11405 D26 -0.92248 0.00201 0.00000 0.01313 0.01392 -0.90856 D27 -3.13170 -0.00023 0.00000 -0.00301 -0.00332 -3.13503 D28 -1.09982 -0.00144 0.00000 -0.00931 -0.00966 -1.10947 D29 -3.12815 -0.00067 0.00000 -0.00398 -0.00394 -3.13208 D30 0.94581 -0.00292 0.00000 -0.02011 -0.02118 0.92463 D31 -0.92516 -0.00705 0.00000 -0.03620 -0.03459 -0.95975 D32 1.18382 -0.00429 0.00000 -0.03008 -0.02923 1.15459 D33 -3.08042 -0.00255 0.00000 -0.02007 -0.01996 -3.10038 D34 -0.97143 0.00021 0.00000 -0.01395 -0.01461 -0.98604 D35 1.16490 -0.00250 0.00000 -0.02212 -0.02162 1.14328 D36 -3.00931 0.00026 0.00000 -0.01600 -0.01626 -3.02557 D37 -1.06278 0.00280 0.00000 0.04132 0.04203 -1.02076 D38 0.94926 0.00131 0.00000 0.02562 0.02352 0.97279 D39 -1.14058 0.00028 0.00000 0.01284 0.01188 -1.12870 D40 3.10523 -0.00172 0.00000 0.00473 0.00477 3.11000 D41 -1.15790 0.00131 0.00000 0.01802 0.01675 -1.14116 D42 3.03543 0.00029 0.00000 0.00524 0.00510 3.04054 D43 0.99806 -0.00172 0.00000 -0.00287 -0.00200 0.99606 D44 3.10761 -0.00198 0.00000 0.00550 0.00533 3.11294 D45 1.01777 -0.00301 0.00000 -0.00729 -0.00632 1.01145 D46 -1.01961 -0.00501 0.00000 -0.01540 -0.01342 -1.03303 D47 0.52637 -0.01037 0.00000 -0.00743 -0.00815 0.51822 D48 1.83280 -0.00519 0.00000 0.05701 0.05719 1.89000 D49 -1.30879 -0.00486 0.00000 0.01234 0.01180 -1.29699 D50 -1.30643 -0.00459 0.00000 -0.03643 -0.03688 -1.34331 D51 0.00000 0.00059 0.00000 0.02802 0.02846 0.02846 D52 -3.14159 0.00093 0.00000 -0.01666 -0.01693 3.12466 D53 1.83516 -0.01638 0.00000 -0.09318 -0.09330 1.74187 D54 3.14159 -0.01120 0.00000 -0.02873 -0.02795 3.11364 D55 0.00000 -0.01086 0.00000 -0.07341 -0.07335 -0.07335 D56 -0.53671 0.01487 0.00000 0.01736 0.01715 -0.51956 D57 1.27826 0.00385 0.00000 -0.00972 -0.00944 1.26882 D58 -1.86333 -0.00544 0.00000 -0.07061 -0.07067 -1.93399 D59 1.32662 0.00965 0.00000 0.04025 0.04003 1.36664 D60 -3.14159 -0.00138 0.00000 0.01317 0.01343 -3.12816 D61 0.00000 -0.01066 0.00000 -0.04772 -0.04779 -0.04779 D62 -1.81497 0.02144 0.00000 0.09700 0.09632 -1.71865 D63 0.00000 0.01041 0.00000 0.06992 0.06973 0.06973 D64 3.14159 0.00113 0.00000 0.00903 0.00851 -3.13309 D65 -1.79040 -0.00547 0.00000 -0.05699 -0.05778 -1.84818 D66 1.35119 -0.00580 0.00000 -0.01390 -0.01426 1.33693 Item Value Threshold Converged? Maximum Force 0.067094 0.000450 NO RMS Force 0.011413 0.000300 NO Maximum Displacement 0.137643 0.001800 NO RMS Displacement 0.033368 0.001200 NO Predicted change in Energy=-3.450744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645363 -1.014178 0.055304 2 1 0 -2.699571 -1.227909 0.039502 3 6 0 -1.052457 -0.578788 -1.114319 4 1 0 -1.621874 -0.423169 -2.007539 5 1 0 -0.006840 -0.338269 -1.150514 6 6 0 -0.955834 -1.246660 1.227016 7 1 0 0.094538 -1.037970 1.303041 8 1 0 -1.453196 -1.588750 2.113603 9 6 0 -0.460436 -2.937363 -0.475329 10 1 0 0.597032 -2.740988 -0.452606 11 6 0 -1.145614 -2.688056 -1.647413 12 1 0 -0.658801 -2.334168 -2.531233 13 1 0 -2.198890 -2.882767 -1.724003 14 6 0 -1.065784 -3.363939 0.690106 15 1 0 -2.115744 -3.585692 0.719180 16 1 0 -0.500639 -3.540090 1.584350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075772 0.000000 3 C 1.381709 2.113207 0.000000 4 H 2.145965 2.449371 1.070652 0.000000 5 H 2.143736 3.075450 1.073533 1.830310 0.000000 6 C 1.379277 2.109777 2.436644 3.403541 2.716322 7 H 2.141184 3.072401 2.714788 3.779417 2.553387 8 H 2.145613 2.446538 3.405891 4.286122 3.782870 9 C 2.320402 2.863741 2.514294 3.165088 2.723401 10 H 2.875445 3.660487 2.798890 3.565620 2.573868 11 C 2.439439 2.718914 2.177586 2.342270 2.658047 12 H 3.066896 3.463702 2.289971 2.203108 2.512977 13 H 2.638930 2.469653 2.644682 2.542236 3.407116 14 C 2.502052 2.766798 3.318613 4.029225 3.696474 15 H 2.697160 2.522292 3.678827 4.204814 4.299882 16 H 3.166798 3.545143 4.044333 4.886107 4.239691 6 7 8 9 10 6 C 0.000000 7 H 1.073598 0.000000 8 H 1.072582 1.831898 0.000000 9 C 2.449872 2.660506 3.083326 0.000000 10 H 2.732314 2.497011 3.480878 1.075787 0.000000 11 C 3.221177 3.600825 3.930435 1.380364 2.113571 12 H 3.923689 4.116953 4.770871 2.151728 2.462379 13 H 3.595907 4.222094 4.117979 2.141119 3.074692 14 C 2.187061 2.670612 2.308187 1.380816 2.111591 15 H 2.659767 3.423029 2.524115 2.141781 3.073395 16 H 2.365315 2.587272 2.234994 2.146433 2.447986 11 12 13 14 15 11 C 0.000000 12 H 1.069281 0.000000 13 H 1.073857 1.823309 0.000000 14 C 2.434581 3.406331 2.709867 0.000000 15 H 2.710657 3.775471 2.543651 1.073515 0.000000 16 H 3.403858 4.291537 3.776418 1.072423 1.832802 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.242591 -1.028688 -0.467357 2 1 0 -0.221537 -0.948729 -1.539947 3 6 0 -1.442771 -0.801119 0.178320 4 1 0 -2.339388 -0.583598 -0.364872 5 1 0 -1.522729 -0.881301 1.245865 6 6 0 0.943202 -1.295411 0.184684 7 1 0 0.977528 -1.399430 1.252680 8 1 0 1.855628 -1.462553 -0.353810 9 6 0 0.248353 1.036490 0.469809 10 1 0 0.241640 0.968900 1.543450 11 6 0 -0.945283 1.289089 -0.175816 12 1 0 -1.861350 1.443433 0.353675 13 1 0 -0.986744 1.380781 -1.244948 14 6 0 1.440002 0.801777 -0.187104 15 1 0 1.504724 0.868326 -1.256597 16 1 0 2.346755 0.601339 0.349287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616880 4.3254780 2.6492108 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.4600681939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\chair_ts_guess_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 0.022412 -0.003517 -0.002393 Ang= 2.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724717. 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) = -231.527536332 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017110605 0.112674227 0.032814230 2 1 0.001509143 0.000262190 -0.000276905 3 6 -0.025707180 -0.021788599 0.014276621 4 1 -0.003326800 0.013380922 0.004255782 5 1 -0.000775628 0.000634411 -0.000160808 6 6 -0.027985425 -0.007996977 -0.014102036 7 1 -0.000897439 0.000078361 0.001009459 8 1 -0.002850388 0.014740732 0.002543251 9 6 0.016552267 -0.110967932 -0.032748693 10 1 -0.001524067 0.000069918 -0.000164339 11 6 0.025220946 0.008448703 0.015816164 12 1 0.005579831 -0.015488634 -0.004534497 13 1 0.001012926 -0.000795463 -0.000748264 14 6 0.027422460 0.019609640 -0.013474010 15 1 0.000852189 -0.000883993 0.000537486 16 1 0.002027770 -0.011977505 -0.005043438 ------------------------------------------------------------------- Cartesian Forces: Max 0.112674227 RMS 0.026340267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053757397 RMS 0.008816940 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07363 -0.00294 0.00955 0.01106 0.01324 Eigenvalues --- 0.01448 0.01554 0.01709 0.01883 0.02149 Eigenvalues --- 0.02256 0.02302 0.02699 0.02896 0.03311 Eigenvalues --- 0.04596 0.05682 0.05934 0.06207 0.06328 Eigenvalues --- 0.06645 0.06980 0.07676 0.08160 0.09117 Eigenvalues --- 0.09772 0.10348 0.11693 0.30921 0.34098 Eigenvalues --- 0.37520 0.38923 0.39094 0.39458 0.39700 Eigenvalues --- 0.39834 0.39888 0.40017 0.40237 0.40422 Eigenvalues --- 0.41259 0.49722 Eigenvectors required to have negative eigenvalues: R12 R7 D54 D51 D48 1 -0.47063 0.37468 -0.22797 -0.19127 -0.16746 R8 D14 D5 D17 D1 1 0.16076 -0.15963 -0.15866 -0.15712 -0.15393 RFO step: Lambda0=1.216552176D-04 Lambda=-6.18462355D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.03288013 RMS(Int)= 0.00093934 Iteration 2 RMS(Cart)= 0.00071340 RMS(Int)= 0.00072030 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00072030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 -0.00153 0.00000 0.00018 0.00018 2.03309 R2 2.61105 -0.01655 0.00000 -0.00684 -0.00666 2.60439 R3 2.60646 -0.01817 0.00000 -0.00947 -0.00960 2.59685 R4 4.38492 0.05376 0.00000 0.20345 0.20352 4.58845 R5 2.02324 -0.00433 0.00000 -0.00144 -0.00162 2.02162 R6 2.02868 -0.00061 0.00000 -0.00076 -0.00076 2.02793 R7 4.11504 0.01395 0.00000 -0.05464 -0.05387 4.06117 R8 4.32742 0.01201 0.00000 0.02362 0.02343 4.35085 R9 4.16327 0.01229 0.00000 0.06061 0.05995 4.22322 R10 2.02881 -0.00079 0.00000 -0.00071 -0.00071 2.02810 R11 2.02689 -0.00128 0.00000 0.00075 0.00075 2.02764 R12 4.13295 0.03316 0.00000 -0.03788 -0.03823 4.09472 R13 2.03294 -0.00149 0.00000 0.00018 0.00018 2.03312 R14 2.60851 -0.01653 0.00000 -0.00787 -0.00775 2.60076 R15 2.60936 -0.01977 0.00000 -0.00764 -0.00724 2.60212 R16 2.02065 -0.00616 0.00000 -0.00319 -0.00297 2.01768 R17 2.02930 -0.00080 0.00000 -0.00023 -0.00023 2.02906 R18 2.02865 -0.00064 0.00000 -0.00084 -0.00084 2.02781 R19 2.02659 -0.00117 0.00000 0.00058 0.00058 2.02717 A1 2.06086 0.00050 0.00000 0.00474 0.00558 2.06644 A2 2.05883 -0.00126 0.00000 0.00343 0.00391 2.06274 A3 1.90964 -0.00071 0.00000 0.04446 0.04404 1.95368 A4 2.16242 0.00040 0.00000 -0.01032 -0.01270 2.14972 A5 1.41867 -0.00734 0.00000 -0.05221 -0.05175 1.36692 A6 1.36870 0.00126 0.00000 -0.03002 -0.03024 1.33847 A7 2.12210 -0.00060 0.00000 0.00259 0.00117 2.12327 A8 2.11424 0.00061 0.00000 -0.00061 -0.00076 2.11348 A9 1.45418 0.01093 0.00000 0.05282 0.05371 1.50789 A10 1.93477 0.00805 0.00000 0.05241 0.05273 1.98750 A11 2.04577 -0.00024 0.00000 -0.00437 -0.00417 2.04160 A12 1.48449 0.00146 0.00000 0.03064 0.03077 1.51526 A13 1.82392 -0.00850 0.00000 -0.03777 -0.03833 1.78559 A14 1.55424 -0.00486 0.00000 -0.02608 -0.02592 1.52832 A15 2.11355 -0.00062 0.00000 -0.00064 -0.00065 2.11290 A16 2.12250 0.00123 0.00000 0.00106 -0.00127 2.12123 A17 1.50023 0.00481 0.00000 0.03898 0.03985 1.54008 A18 2.04557 -0.00102 0.00000 -0.00378 -0.00326 2.04231 A19 1.82839 -0.01114 0.00000 -0.04421 -0.04478 1.78361 A20 1.44128 0.01303 0.00000 0.05865 0.05883 1.50011 A21 1.92393 -0.00115 0.00000 0.04579 0.04532 1.96924 A22 1.36025 -0.00392 0.00000 -0.03817 -0.03802 1.32223 A23 1.40926 -0.00310 0.00000 -0.04825 -0.04803 1.36123 A24 2.06336 0.00014 0.00000 0.00640 0.00700 2.07036 A25 2.05952 -0.00053 0.00000 0.00343 0.00410 2.06362 A26 2.15898 -0.00009 0.00000 -0.01236 -0.01481 2.14417 A27 1.51661 0.00776 0.00000 0.04136 0.04191 1.55851 A28 1.80807 -0.00769 0.00000 -0.03641 -0.03685 1.77122 A29 2.13605 0.00301 0.00000 0.01367 0.01248 2.14853 A30 2.11142 0.00045 0.00000 -0.00303 -0.00305 2.10837 A31 2.03488 -0.00351 0.00000 -0.01257 -0.01251 2.02237 A32 1.46216 0.00252 0.00000 -0.02364 -0.02307 1.43910 A33 1.45664 0.00985 0.00000 0.05552 0.05654 1.51318 A34 1.81574 -0.01186 0.00000 -0.04706 -0.04741 1.76833 A35 1.49855 0.00895 0.00000 0.04443 0.04431 1.54286 A36 2.11233 -0.00149 0.00000 -0.00121 -0.00096 2.11137 A37 2.12176 0.00156 0.00000 0.00035 -0.00211 2.11964 A38 2.04756 -0.00050 0.00000 -0.00248 -0.00210 2.04546 D1 0.03580 0.00582 0.00000 0.03728 0.03748 0.07329 D2 3.12648 0.00033 0.00000 -0.02003 -0.02026 3.10622 D3 -1.36019 -0.00312 0.00000 -0.03285 -0.03297 -1.39315 D4 -1.37490 0.00006 0.00000 -0.01702 -0.01691 -1.39182 D5 3.12634 -0.00296 0.00000 -0.01334 -0.01279 3.11355 D6 -0.06617 -0.00846 0.00000 -0.07065 -0.07053 -0.13670 D7 1.73035 -0.01190 0.00000 -0.08347 -0.08324 1.64711 D8 1.71563 -0.00872 0.00000 -0.06764 -0.06718 1.64845 D9 1.91061 0.00127 0.00000 0.06102 0.06121 1.97182 D10 -1.28190 -0.00423 0.00000 0.00371 0.00347 -1.27843 D11 0.51462 -0.00767 0.00000 -0.00911 -0.00924 0.50538 D12 0.49990 -0.00449 0.00000 0.00672 0.00681 0.50672 D13 -3.12629 0.00052 0.00000 0.01977 0.01991 -3.10638 D14 -0.04638 -0.00765 0.00000 -0.04662 -0.04667 -0.09305 D15 1.32762 0.01071 0.00000 0.04800 0.04820 1.37581 D16 0.06631 0.00925 0.00000 0.07029 0.07004 0.13634 D17 -3.13697 0.00108 0.00000 0.00391 0.00345 -3.13351 D18 -1.76297 0.01943 0.00000 0.09853 0.09832 -1.66465 D19 1.30712 0.00063 0.00000 -0.01562 -0.01500 1.29212 D20 -1.89615 -0.00754 0.00000 -0.08200 -0.08158 -1.97774 D21 -0.52216 0.01082 0.00000 0.01262 0.01328 -0.50888 D22 -3.13061 -0.00059 0.00000 -0.00338 -0.00340 -3.13401 D23 1.12996 0.00039 0.00000 0.00415 0.00460 1.13456 D24 -1.09651 -0.00219 0.00000 -0.01558 -0.01636 -1.11287 D25 1.11405 0.00122 0.00000 0.00788 0.00840 1.12246 D26 -0.90856 0.00220 0.00000 0.01542 0.01639 -0.89216 D27 -3.13503 -0.00038 0.00000 -0.00432 -0.00456 -3.13959 D28 -1.10947 -0.00152 0.00000 -0.01106 -0.01149 -1.12096 D29 -3.13208 -0.00054 0.00000 -0.00353 -0.00350 -3.13558 D30 0.92463 -0.00312 0.00000 -0.02326 -0.02446 0.90018 D31 -0.95975 -0.00498 0.00000 -0.03292 -0.03117 -0.99092 D32 1.15459 -0.00321 0.00000 -0.02873 -0.02779 1.12680 D33 -3.10038 -0.00213 0.00000 -0.02021 -0.02011 -3.12049 D34 -0.98604 -0.00036 0.00000 -0.01602 -0.01674 -1.00278 D35 1.14328 -0.00195 0.00000 -0.02195 -0.02135 1.12193 D36 -3.02557 -0.00019 0.00000 -0.01776 -0.01798 -3.04354 D37 -1.02076 0.00308 0.00000 0.04345 0.04415 -0.97660 D38 0.97279 0.00025 0.00000 0.02185 0.01974 0.99253 D39 -1.12870 -0.00024 0.00000 0.01139 0.01040 -1.11830 D40 3.11000 -0.00135 0.00000 0.00532 0.00532 3.11532 D41 -1.14116 0.00047 0.00000 0.01556 0.01433 -1.12683 D42 3.04054 -0.00002 0.00000 0.00510 0.00499 3.04553 D43 0.99606 -0.00113 0.00000 -0.00097 -0.00009 0.99597 D44 3.11294 -0.00163 0.00000 0.00534 0.00520 3.11814 D45 1.01145 -0.00212 0.00000 -0.00513 -0.00414 1.00732 D46 -1.03303 -0.00323 0.00000 -0.01120 -0.00922 -1.04225 D47 0.51822 -0.00741 0.00000 -0.00662 -0.00740 0.51083 D48 1.89000 -0.00178 0.00000 0.06414 0.06422 1.95422 D49 -1.29699 -0.00314 0.00000 0.01124 0.01062 -1.28637 D50 -1.34331 -0.00414 0.00000 -0.03932 -0.03975 -1.38306 D51 0.02846 0.00149 0.00000 0.03144 0.03187 0.06033 D52 3.12466 0.00012 0.00000 -0.02146 -0.02173 3.10292 D53 1.74187 -0.01445 0.00000 -0.09310 -0.09301 1.64885 D54 3.11364 -0.00882 0.00000 -0.02234 -0.02139 3.09225 D55 -0.07335 -0.01018 0.00000 -0.07524 -0.07500 -0.14834 D56 -0.51956 0.01042 0.00000 0.01403 0.01399 -0.50557 D57 1.26882 0.00237 0.00000 -0.00812 -0.00770 1.26112 D58 -1.93399 -0.00623 0.00000 -0.07443 -0.07425 -2.00824 D59 1.36664 0.00754 0.00000 0.04147 0.04127 1.40792 D60 -3.12816 -0.00051 0.00000 0.01932 0.01958 -3.10858 D61 -0.04779 -0.00910 0.00000 -0.04699 -0.04696 -0.09475 D62 -1.71865 0.01781 0.00000 0.09505 0.09425 -1.62440 D63 0.06973 0.00976 0.00000 0.07290 0.07256 0.14229 D64 -3.13309 0.00116 0.00000 0.00659 0.00602 -3.12707 D65 -1.84818 -0.00588 0.00000 -0.06211 -0.06285 -1.91103 D66 1.33693 -0.00466 0.00000 -0.01159 -0.01188 1.32505 Item Value Threshold Converged? Maximum Force 0.053757 0.000450 NO RMS Force 0.008817 0.000300 NO Maximum Displacement 0.138138 0.001800 NO RMS Displacement 0.033124 0.001200 NO Predicted change in Energy=-2.832661D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.682472 -0.978594 0.070823 2 1 0 -2.743324 -1.157488 0.062210 3 6 0 -1.072093 -0.599651 -1.105287 4 1 0 -1.634929 -0.417894 -1.996712 5 1 0 -0.022432 -0.378974 -1.138861 6 6 0 -0.987649 -1.250900 1.224722 7 1 0 0.066034 -1.059472 1.294849 8 1 0 -1.489401 -1.551149 2.124377 9 6 0 -0.421251 -2.975090 -0.493985 10 1 0 0.642451 -2.814088 -0.482357 11 6 0 -1.120202 -2.680015 -1.642244 12 1 0 -0.650389 -2.348663 -2.541958 13 1 0 -2.176854 -2.860367 -1.704383 14 6 0 -1.036631 -3.347614 0.680160 15 1 0 -2.090193 -3.548842 0.711771 16 1 0 -0.470139 -3.559955 1.566022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075864 0.000000 3 C 1.378185 2.113586 0.000000 4 H 2.142742 2.452489 1.069794 0.000000 5 H 2.139769 3.074396 1.073133 1.826903 0.000000 6 C 1.374196 2.107737 2.420784 3.389765 2.697855 7 H 2.135897 3.069446 2.695815 3.760222 2.528605 8 H 2.140603 2.445368 3.392672 4.276543 3.764932 9 C 2.428103 3.000842 2.537715 3.204756 2.704577 10 H 3.013355 3.808457 2.869047 3.636135 2.608226 11 C 2.479027 2.803173 2.149081 2.346867 2.598707 12 H 3.125525 3.546966 2.302368 2.234834 2.498537 13 H 2.633787 2.518241 2.586551 2.518892 3.334465 14 C 2.529952 2.844523 3.277252 4.013336 3.626329 15 H 2.680154 2.562632 3.610534 4.164851 4.212901 16 H 3.220062 3.633272 4.032572 4.891049 4.199461 6 7 8 9 10 6 C 0.000000 7 H 1.073224 0.000000 8 H 1.072979 1.830093 0.000000 9 C 2.499519 2.665889 3.166129 0.000000 10 H 2.831060 2.563083 3.596508 1.075880 0.000000 11 C 3.206155 3.558065 3.949440 1.376263 2.114298 12 H 3.937855 4.110518 4.807770 2.153859 2.475886 13 H 3.547428 4.155618 4.104394 2.135501 3.073104 14 C 2.166831 2.613294 2.349053 1.376983 2.110785 15 H 2.599858 3.344587 2.519362 2.137383 3.071343 16 H 2.390824 2.571660 2.320766 2.141982 2.447454 11 12 13 14 15 11 C 0.000000 12 H 1.067709 0.000000 13 H 1.073733 1.814791 0.000000 14 C 2.417898 3.395457 2.687669 0.000000 15 H 2.690191 3.755026 2.513823 1.073073 0.000000 16 H 3.389668 4.286633 3.754710 1.072732 1.831514 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244504 -1.098651 -0.439480 2 1 0 -0.243846 -1.111285 -1.515270 3 6 0 -1.419171 -0.789538 0.211674 4 1 0 -2.332146 -0.630191 -0.322689 5 1 0 -1.477057 -0.795817 1.283226 6 6 0 0.951804 -1.278081 0.212490 7 1 0 0.999580 -1.305830 1.284291 8 1 0 1.852676 -1.511148 -0.321733 9 6 0 0.248427 1.109416 0.442077 10 1 0 0.258777 1.136749 1.517561 11 6 0 -0.953508 1.265702 -0.209863 12 1 0 -1.870771 1.466439 0.298405 13 1 0 -0.999430 1.279626 -1.282523 14 6 0 1.418087 0.794788 -0.212895 15 1 0 1.465120 0.784353 -1.284886 16 1 0 2.340278 0.665294 0.319597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5074912 4.3370484 2.6367865 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.1078374309 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\chair_ts_guess_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999748 0.021796 -0.003777 -0.003771 Ang= 2.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724717. 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) = -231.555456933 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014826408 0.090735470 0.025676525 2 1 0.001026522 0.001094512 -0.000241989 3 6 -0.022346582 -0.023877676 0.007533947 4 1 -0.003217899 0.013064319 0.003008920 5 1 -0.000772520 0.001531539 0.000061217 6 6 -0.023245814 -0.014853432 -0.009194133 7 1 -0.000866841 0.001026078 0.001242324 8 1 -0.001614916 0.012470182 0.002210698 9 6 0.014421145 -0.088329879 -0.025763668 10 1 -0.001104845 -0.000646265 -0.000498510 11 6 0.019337578 0.015273927 0.011923085 12 1 0.006549660 -0.014700165 -0.005495096 13 1 0.000890643 -0.001687309 -0.000598970 14 6 0.023900394 0.021236627 -0.006250608 15 1 0.000888732 -0.002001115 0.000409271 16 1 0.000981153 -0.010336814 -0.004023014 ------------------------------------------------------------------- Cartesian Forces: Max 0.090735470 RMS 0.021580346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042020900 RMS 0.006721097 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07343 0.00374 0.00951 0.01104 0.01321 Eigenvalues --- 0.01446 0.01553 0.01708 0.01882 0.02147 Eigenvalues --- 0.02261 0.02299 0.02733 0.02887 0.03301 Eigenvalues --- 0.04604 0.05675 0.05916 0.06194 0.06321 Eigenvalues --- 0.06583 0.06954 0.07653 0.08145 0.09049 Eigenvalues --- 0.09681 0.10265 0.11450 0.30829 0.34057 Eigenvalues --- 0.37489 0.38918 0.39098 0.39455 0.39699 Eigenvalues --- 0.39832 0.39889 0.40018 0.40233 0.40423 Eigenvalues --- 0.41242 0.49779 Eigenvectors required to have negative eigenvalues: R12 R7 D54 D51 D48 1 -0.46952 0.37992 -0.22847 -0.19226 -0.17294 R8 D5 D14 D17 D65 1 0.16079 -0.15900 -0.15717 -0.15690 0.15676 RFO step: Lambda0=1.041146450D-04 Lambda=-4.75511206D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.569 Iteration 1 RMS(Cart)= 0.03141137 RMS(Int)= 0.00125157 Iteration 2 RMS(Cart)= 0.00098638 RMS(Int)= 0.00064375 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00064375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 -0.00119 0.00000 -0.00032 -0.00032 2.03277 R2 2.60439 -0.00969 0.00000 -0.00601 -0.00579 2.59861 R3 2.59685 -0.01034 0.00000 -0.00422 -0.00430 2.59256 R4 4.58845 0.04202 0.00000 0.21618 0.21576 4.80421 R5 2.02162 -0.00249 0.00000 -0.00009 -0.00018 2.02144 R6 2.02793 -0.00044 0.00000 -0.00060 -0.00060 2.02732 R7 4.06117 0.00921 0.00000 -0.02112 -0.02042 4.04076 R8 4.35085 0.00929 0.00000 0.04420 0.04423 4.39508 R9 4.22322 0.01052 0.00000 0.08370 0.08322 4.30644 R10 2.02810 -0.00059 0.00000 -0.00062 -0.00062 2.02748 R11 2.02764 -0.00088 0.00000 0.00038 0.00038 2.02802 R12 4.09472 0.02355 0.00000 -0.00937 -0.00929 4.08542 R13 2.03312 -0.00119 0.00000 -0.00033 -0.00033 2.03278 R14 2.60076 -0.00919 0.00000 -0.00521 -0.00525 2.59551 R15 2.60212 -0.01213 0.00000 -0.00504 -0.00481 2.59731 R16 2.01768 -0.00365 0.00000 -0.00115 -0.00107 2.01661 R17 2.02906 -0.00056 0.00000 -0.00033 -0.00033 2.02873 R18 2.02781 -0.00049 0.00000 -0.00066 -0.00066 2.02716 R19 2.02717 -0.00076 0.00000 0.00042 0.00042 2.02759 A1 2.06644 0.00034 0.00000 0.00301 0.00358 2.07002 A2 2.06274 -0.00087 0.00000 0.00129 0.00165 2.06439 A3 1.95368 0.00051 0.00000 0.03201 0.03179 1.98547 A4 2.14972 -0.00010 0.00000 -0.00893 -0.01112 2.13860 A5 1.36692 -0.00616 0.00000 -0.04651 -0.04622 1.32070 A6 1.33847 -0.00001 0.00000 -0.02628 -0.02656 1.31191 A7 2.12327 -0.00026 0.00000 0.00070 -0.00062 2.12265 A8 2.11348 0.00013 0.00000 -0.00126 -0.00159 2.11189 A9 1.50789 0.00908 0.00000 0.05386 0.05451 1.56240 A10 1.98750 0.00709 0.00000 0.05001 0.05030 2.03780 A11 2.04160 -0.00037 0.00000 -0.00488 -0.00480 2.03680 A12 1.51526 0.00178 0.00000 0.02872 0.02873 1.54399 A13 1.78559 -0.00651 0.00000 -0.03311 -0.03343 1.75215 A14 1.52832 -0.00388 0.00000 -0.02308 -0.02294 1.50538 A15 2.11290 -0.00067 0.00000 -0.00218 -0.00232 2.11058 A16 2.12123 0.00057 0.00000 -0.00176 -0.00414 2.11709 A17 1.54008 0.00434 0.00000 0.04064 0.04120 1.58128 A18 2.04231 -0.00069 0.00000 -0.00361 -0.00325 2.03906 A19 1.78361 -0.00845 0.00000 -0.04092 -0.04121 1.74240 A20 1.50011 0.01035 0.00000 0.05925 0.05944 1.55955 A21 1.96924 0.00021 0.00000 0.03216 0.03185 2.00110 A22 1.32223 -0.00376 0.00000 -0.03232 -0.03231 1.28992 A23 1.36123 -0.00300 0.00000 -0.04134 -0.04118 1.32005 A24 2.07036 0.00009 0.00000 0.00296 0.00343 2.07379 A25 2.06362 -0.00052 0.00000 0.00049 0.00094 2.06456 A26 2.14417 -0.00035 0.00000 -0.00861 -0.01085 2.13332 A27 1.55851 0.00651 0.00000 0.03996 0.04037 1.59889 A28 1.77122 -0.00596 0.00000 -0.03216 -0.03244 1.73878 A29 2.14853 0.00208 0.00000 0.00674 0.00572 2.15425 A30 2.10837 0.00012 0.00000 -0.00200 -0.00214 2.10624 A31 2.02237 -0.00240 0.00000 -0.00888 -0.00884 2.01352 A32 1.43910 0.00120 0.00000 -0.02104 -0.02066 1.41844 A33 1.51318 0.00822 0.00000 0.05644 0.05705 1.57022 A34 1.76833 -0.00883 0.00000 -0.04099 -0.04112 1.72720 A35 1.54286 0.00710 0.00000 0.04456 0.04454 1.58740 A36 2.11137 -0.00118 0.00000 -0.00223 -0.00223 2.10914 A37 2.11964 0.00075 0.00000 -0.00217 -0.00463 2.11501 A38 2.04546 -0.00041 0.00000 -0.00331 -0.00312 2.04234 D1 0.07329 0.00522 0.00000 0.04135 0.04147 0.11476 D2 3.10622 -0.00048 0.00000 -0.01993 -0.02008 3.08614 D3 -1.39315 -0.00260 0.00000 -0.02625 -0.02624 -1.41939 D4 -1.39182 -0.00041 0.00000 -0.01512 -0.01510 -1.40692 D5 3.11355 -0.00226 0.00000 -0.01307 -0.01280 3.10076 D6 -0.13670 -0.00796 0.00000 -0.07435 -0.07434 -0.21104 D7 1.64711 -0.01008 0.00000 -0.08066 -0.08050 1.56661 D8 1.64845 -0.00789 0.00000 -0.06954 -0.06936 1.57908 D9 1.97182 0.00270 0.00000 0.05436 0.05463 2.02645 D10 -1.27843 -0.00300 0.00000 -0.00691 -0.00691 -1.28535 D11 0.50538 -0.00512 0.00000 -0.01323 -0.01307 0.49231 D12 0.50672 -0.00293 0.00000 -0.00210 -0.00194 0.50478 D13 -3.10638 0.00098 0.00000 0.01905 0.01912 -3.08726 D14 -0.09305 -0.00651 0.00000 -0.05268 -0.05267 -0.14571 D15 1.37581 0.00832 0.00000 0.04242 0.04248 1.41830 D16 0.13634 0.00838 0.00000 0.07326 0.07311 0.20945 D17 -3.13351 0.00089 0.00000 0.00153 0.00132 -3.13219 D18 -1.66465 0.01572 0.00000 0.09663 0.09647 -1.56818 D19 1.29212 0.00035 0.00000 -0.00446 -0.00412 1.28800 D20 -1.97774 -0.00714 0.00000 -0.07620 -0.07590 -2.05364 D21 -0.50888 0.00768 0.00000 0.01890 0.01925 -0.48963 D22 -3.13401 -0.00061 0.00000 -0.00526 -0.00526 -3.13927 D23 1.13456 0.00061 0.00000 0.00528 0.00554 1.14010 D24 -1.11287 -0.00227 0.00000 -0.02086 -0.02133 -1.13420 D25 1.12246 0.00118 0.00000 0.00869 0.00902 1.13148 D26 -0.89216 0.00239 0.00000 0.01923 0.01982 -0.87234 D27 -3.13959 -0.00049 0.00000 -0.00691 -0.00705 3.13655 D28 -1.12096 -0.00159 0.00000 -0.01490 -0.01524 -1.13620 D29 -3.13558 -0.00037 0.00000 -0.00436 -0.00444 -3.14002 D30 0.90018 -0.00325 0.00000 -0.03050 -0.03131 0.86887 D31 -0.99092 -0.00318 0.00000 -0.02306 -0.02127 -1.01219 D32 1.12680 -0.00221 0.00000 -0.01942 -0.01845 1.10835 D33 -3.12049 -0.00177 0.00000 -0.01498 -0.01486 -3.13535 D34 -1.00278 -0.00080 0.00000 -0.01134 -0.01203 -1.01481 D35 1.12193 -0.00146 0.00000 -0.01459 -0.01396 1.10796 D36 -3.04354 -0.00049 0.00000 -0.01095 -0.01114 -3.05468 D37 -0.97660 0.00304 0.00000 0.03437 0.03494 -0.94166 D38 0.99253 -0.00065 0.00000 0.00872 0.00646 0.99898 D39 -1.11830 -0.00061 0.00000 0.00194 0.00085 -1.11745 D40 3.11532 -0.00106 0.00000 -0.00111 -0.00125 3.11407 D41 -1.12683 -0.00016 0.00000 0.00536 0.00411 -1.12272 D42 3.04553 -0.00012 0.00000 -0.00142 -0.00150 3.04403 D43 0.99597 -0.00057 0.00000 -0.00447 -0.00360 0.99236 D44 3.11814 -0.00134 0.00000 -0.00195 -0.00213 3.11601 D45 1.00732 -0.00130 0.00000 -0.00873 -0.00774 0.99958 D46 -1.04225 -0.00175 0.00000 -0.01177 -0.00984 -1.05209 D47 0.51083 -0.00519 0.00000 -0.01273 -0.01316 0.49766 D48 1.95422 0.00047 0.00000 0.05344 0.05348 2.00770 D49 -1.28637 -0.00219 0.00000 0.00084 0.00049 -1.28588 D50 -1.38306 -0.00359 0.00000 -0.03336 -0.03358 -1.41665 D51 0.06033 0.00208 0.00000 0.03281 0.03306 0.09339 D52 3.10292 -0.00058 0.00000 -0.01979 -0.01993 3.08299 D53 1.64885 -0.01207 0.00000 -0.08924 -0.08925 1.55960 D54 3.09225 -0.00640 0.00000 -0.02307 -0.02261 3.06964 D55 -0.14834 -0.00907 0.00000 -0.07567 -0.07560 -0.22394 D56 -0.50557 0.00708 0.00000 0.01827 0.01807 -0.48750 D57 1.26112 0.00164 0.00000 0.00416 0.00427 1.26539 D58 -2.00824 -0.00627 0.00000 -0.06918 -0.06912 -2.07736 D59 1.40792 0.00586 0.00000 0.03434 0.03418 1.44210 D60 -3.10858 0.00042 0.00000 0.02023 0.02038 -3.08819 D61 -0.09475 -0.00750 0.00000 -0.05311 -0.05300 -0.14775 D62 -1.62440 0.01428 0.00000 0.08986 0.08942 -1.53498 D63 0.14229 0.00884 0.00000 0.07575 0.07562 0.21791 D64 -3.12707 0.00093 0.00000 0.00241 0.00223 -3.12484 D65 -1.91103 -0.00587 0.00000 -0.05861 -0.05903 -1.97006 D66 1.32505 -0.00345 0.00000 -0.00871 -0.00891 1.31615 Item Value Threshold Converged? Maximum Force 0.042021 0.000450 NO RMS Force 0.006721 0.000300 NO Maximum Displacement 0.140513 0.001800 NO RMS Displacement 0.032164 0.001200 NO Predicted change in Energy=-2.383193D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714785 -0.935128 0.086990 2 1 0 -2.780246 -1.083132 0.083832 3 6 0 -1.091405 -0.612778 -1.095572 4 1 0 -1.648524 -0.406109 -1.985045 5 1 0 -0.038951 -0.407199 -1.127298 6 6 0 -1.018277 -1.249235 1.226456 7 1 0 0.037754 -1.072091 1.293686 8 1 0 -1.525221 -1.506242 2.136772 9 6 0 -0.389359 -3.019596 -0.514186 10 1 0 0.678298 -2.888275 -0.513202 11 6 0 -1.097139 -2.680240 -1.641280 12 1 0 -0.637480 -2.368050 -2.552351 13 1 0 -2.156030 -2.848872 -1.694595 14 6 0 -1.007527 -3.338604 0.671217 15 1 0 -2.062999 -3.526684 0.707906 16 1 0 -0.437582 -3.586522 1.545817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075696 0.000000 3 C 1.375124 2.112915 0.000000 4 H 2.139528 2.453448 1.069699 0.000000 5 H 2.135795 3.072200 1.072813 1.823857 0.000000 6 C 1.371922 2.106588 2.408784 3.379617 2.684821 7 H 2.132198 3.066756 2.682261 3.746617 2.511797 8 H 2.136285 2.443087 3.381497 4.267888 3.751139 9 C 2.542277 3.134303 2.573645 3.252574 2.706161 10 H 3.146722 3.946709 2.940899 3.706962 2.654674 11 C 2.532552 2.891300 2.138277 2.365137 2.559424 12 H 3.190607 3.632068 2.325775 2.278872 2.496787 13 H 2.651633 2.582689 2.548013 2.511775 3.281099 14 C 2.572592 2.928260 3.249416 4.008258 3.572944 15 H 2.687555 2.621995 3.561934 4.142676 4.146797 16 H 3.284709 3.727256 4.030828 4.903916 4.172834 6 7 8 9 10 6 C 0.000000 7 H 1.072895 0.000000 8 H 1.073182 1.828161 0.000000 9 C 2.561162 2.691394 3.256992 0.000000 10 H 2.931080 2.640769 3.713202 1.075703 0.000000 11 C 3.205918 3.533858 3.979347 1.373483 2.113767 12 H 3.959311 4.114298 4.849605 2.154111 2.481942 13 H 3.519355 4.110895 4.108521 2.131581 3.070937 14 C 2.161914 2.572385 2.402792 1.374437 2.108945 15 H 2.558733 3.283494 2.532401 2.133475 3.068123 16 H 2.429426 2.571357 2.420692 2.137134 2.443828 11 12 13 14 15 11 C 0.000000 12 H 1.067145 0.000000 13 H 1.073559 1.809124 0.000000 14 C 2.406058 3.386783 2.675063 0.000000 15 H 2.677318 3.742167 2.498018 1.072726 0.000000 16 H 3.378454 4.280142 3.741318 1.072952 1.829660 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297288 -1.159338 -0.409718 2 1 0 -0.318827 -1.249215 -1.481437 3 6 0 -1.430721 -0.726485 0.237532 4 1 0 -2.352899 -0.579431 -0.284213 5 1 0 -1.468501 -0.670978 1.308242 6 6 0 0.906462 -1.309387 0.231094 7 1 0 0.968956 -1.277515 1.301692 8 1 0 1.780948 -1.640584 -0.295499 9 6 0 0.298249 1.172007 0.410852 10 1 0 0.326139 1.277539 1.481003 11 6 0 -0.907874 1.292297 -0.235099 12 1 0 -1.813687 1.567458 0.257432 13 1 0 -0.962597 1.245811 -1.306255 14 6 0 1.432984 0.735991 -0.230508 15 1 0 1.466379 0.662604 -1.300200 16 1 0 2.363218 0.633800 0.294325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5014618 4.2540495 2.5977041 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.2074776207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\chair_ts_guess_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999678 0.018034 -0.003916 0.017416 Ang= 2.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724743. 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) = -231.579186061 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010864068 0.066829926 0.018766351 2 1 0.000512008 0.001771193 -0.000167172 3 6 -0.017829419 -0.023722602 0.001289233 4 1 -0.002729858 0.011953232 0.002091224 5 1 -0.000675007 0.002170163 0.000252276 6 6 -0.017497546 -0.018923756 -0.005620397 7 1 -0.000768961 0.001852339 0.001408865 8 1 -0.000492706 0.009472461 0.001806266 9 6 0.011234704 -0.064266464 -0.018552388 10 1 -0.000600307 -0.001202539 -0.000836729 11 6 0.012971356 0.020012423 0.008415356 12 1 0.006686298 -0.013503617 -0.005779474 13 1 0.000736887 -0.002375268 -0.000439955 14 6 0.018476062 0.020936967 -0.000091957 15 1 0.000812010 -0.002847323 0.000277587 16 1 0.000028547 -0.008157134 -0.002819089 ------------------------------------------------------------------- Cartesian Forces: Max 0.066829926 RMS 0.016551548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029583457 RMS 0.004675336 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07309 0.00930 0.01071 0.01249 0.01320 Eigenvalues --- 0.01462 0.01565 0.01717 0.01881 0.02143 Eigenvalues --- 0.02266 0.02293 0.02764 0.02872 0.03283 Eigenvalues --- 0.04588 0.05658 0.05885 0.06172 0.06302 Eigenvalues --- 0.06480 0.06902 0.07615 0.08084 0.08946 Eigenvalues --- 0.09523 0.10098 0.10665 0.30677 0.33997 Eigenvalues --- 0.37439 0.38910 0.39097 0.39434 0.39697 Eigenvalues --- 0.39829 0.39886 0.40013 0.40226 0.40422 Eigenvalues --- 0.41217 0.49656 Eigenvectors required to have negative eigenvalues: R12 R7 D54 D51 D48 1 -0.46772 0.38734 -0.22861 -0.19390 -0.17938 D65 R8 D5 D17 D1 1 0.16062 0.16007 -0.15885 -0.15622 -0.15558 RFO step: Lambda0=1.040982365D-04 Lambda=-3.35064059D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.03096523 RMS(Int)= 0.00092926 Iteration 2 RMS(Cart)= 0.00067247 RMS(Int)= 0.00068460 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00068460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03277 -0.00075 0.00000 -0.00040 -0.00040 2.03237 R2 2.59861 -0.00381 0.00000 -0.00109 -0.00080 2.59780 R3 2.59256 -0.00404 0.00000 0.00613 0.00629 2.59885 R4 4.80421 0.02958 0.00000 0.20521 0.20482 5.00903 R5 2.02144 -0.00106 0.00000 0.00136 0.00139 2.02283 R6 2.02732 -0.00025 0.00000 -0.00037 -0.00037 2.02695 R7 4.04076 0.00455 0.00000 -0.02575 -0.02532 4.01544 R8 4.39508 0.00651 0.00000 0.04897 0.04917 4.44425 R9 4.30644 0.00851 0.00000 0.10161 0.10113 4.40758 R10 2.02748 -0.00036 0.00000 -0.00057 -0.00057 2.02691 R11 2.02802 -0.00050 0.00000 0.00030 0.00030 2.02831 R12 4.08542 0.01388 0.00000 -0.03089 -0.03092 4.05450 R13 2.03278 -0.00074 0.00000 -0.00035 -0.00035 2.03243 R14 2.59551 -0.00317 0.00000 0.00050 0.00038 2.59589 R15 2.59731 -0.00532 0.00000 0.00397 0.00419 2.60150 R16 2.01661 -0.00153 0.00000 0.00094 0.00095 2.01756 R17 2.02873 -0.00033 0.00000 -0.00059 -0.00059 2.02814 R18 2.02716 -0.00029 0.00000 -0.00044 -0.00044 2.02672 R19 2.02759 -0.00040 0.00000 0.00048 0.00048 2.02807 A1 2.07002 0.00014 0.00000 0.00345 0.00399 2.07401 A2 2.06439 -0.00056 0.00000 0.00141 0.00189 2.06628 A3 1.98547 0.00127 0.00000 0.03434 0.03400 2.01947 A4 2.13860 -0.00034 0.00000 -0.01212 -0.01447 2.12412 A5 1.32070 -0.00466 0.00000 -0.04429 -0.04402 1.27668 A6 1.31191 -0.00083 0.00000 -0.03102 -0.03124 1.28067 A7 2.12265 0.00004 0.00000 -0.00021 -0.00181 2.12084 A8 2.11189 -0.00033 0.00000 -0.00425 -0.00476 2.10714 A9 1.56240 0.00673 0.00000 0.05321 0.05379 1.61619 A10 2.03780 0.00560 0.00000 0.04888 0.04907 2.08687 A11 2.03680 -0.00045 0.00000 -0.00541 -0.00542 2.03138 A12 1.54399 0.00188 0.00000 0.03350 0.03341 1.57741 A13 1.75215 -0.00431 0.00000 -0.02844 -0.02863 1.72352 A14 1.50538 -0.00275 0.00000 -0.02062 -0.02032 1.48506 A15 2.11058 -0.00070 0.00000 -0.00521 -0.00552 2.10506 A16 2.11709 0.00016 0.00000 -0.00439 -0.00713 2.10997 A17 1.58128 0.00362 0.00000 0.04630 0.04684 1.62812 A18 2.03906 -0.00050 0.00000 -0.00418 -0.00412 2.03494 A19 1.74240 -0.00556 0.00000 -0.03491 -0.03510 1.70730 A20 1.55955 0.00729 0.00000 0.05854 0.05869 1.61825 A21 2.00110 0.00109 0.00000 0.03413 0.03369 2.03478 A22 1.28992 -0.00314 0.00000 -0.03225 -0.03222 1.25770 A23 1.32005 -0.00255 0.00000 -0.03969 -0.03946 1.28059 A24 2.07379 -0.00005 0.00000 0.00155 0.00207 2.07585 A25 2.06456 -0.00044 0.00000 0.00022 0.00082 2.06538 A26 2.13332 -0.00038 0.00000 -0.00920 -0.01154 2.12178 A27 1.59889 0.00489 0.00000 0.04017 0.04065 1.63954 A28 1.73878 -0.00400 0.00000 -0.02726 -0.02753 1.71125 A29 2.15425 0.00098 0.00000 -0.00259 -0.00390 2.15035 A30 2.10624 -0.00017 0.00000 -0.00284 -0.00316 2.10307 A31 2.01352 -0.00121 0.00000 -0.00244 -0.00256 2.01096 A32 1.41844 -0.00006 0.00000 -0.02730 -0.02708 1.39135 A33 1.57022 0.00604 0.00000 0.05658 0.05699 1.62722 A34 1.72720 -0.00566 0.00000 -0.03297 -0.03303 1.69417 A35 1.58740 0.00520 0.00000 0.04764 0.04772 1.63512 A36 2.10914 -0.00093 0.00000 -0.00510 -0.00540 2.10374 A37 2.11501 0.00025 0.00000 -0.00415 -0.00688 2.10813 A38 2.04234 -0.00043 0.00000 -0.00494 -0.00500 2.03733 D1 0.11476 0.00433 0.00000 0.04346 0.04357 0.15832 D2 3.08614 -0.00105 0.00000 -0.02744 -0.02747 3.05867 D3 -1.41939 -0.00203 0.00000 -0.02870 -0.02871 -1.44810 D4 -1.40692 -0.00086 0.00000 -0.02216 -0.02217 -1.42909 D5 3.10076 -0.00143 0.00000 -0.01152 -0.01119 3.08957 D6 -0.21104 -0.00681 0.00000 -0.08242 -0.08222 -0.29327 D7 1.56661 -0.00779 0.00000 -0.08368 -0.08346 1.48315 D8 1.57908 -0.00662 0.00000 -0.07714 -0.07693 1.50216 D9 2.02645 0.00349 0.00000 0.06078 0.06090 2.08735 D10 -1.28535 -0.00189 0.00000 -0.01012 -0.01013 -1.29548 D11 0.49231 -0.00286 0.00000 -0.01138 -0.01137 0.48094 D12 0.50478 -0.00170 0.00000 -0.00484 -0.00483 0.49995 D13 -3.08726 0.00135 0.00000 0.02823 0.02827 -3.05899 D14 -0.14571 -0.00498 0.00000 -0.05516 -0.05504 -0.20075 D15 1.41830 0.00576 0.00000 0.04147 0.04157 1.45986 D16 0.20945 0.00704 0.00000 0.08286 0.08260 0.29206 D17 -3.13219 0.00071 0.00000 -0.00052 -0.00071 -3.13290 D18 -1.56818 0.01144 0.00000 0.09611 0.09590 -1.47228 D19 1.28800 0.00025 0.00000 0.00404 0.00440 1.29239 D20 -2.05364 -0.00608 0.00000 -0.07934 -0.07892 -2.13256 D21 -0.48963 0.00465 0.00000 0.01729 0.01769 -0.47194 D22 -3.13927 -0.00059 0.00000 -0.00743 -0.00743 3.13648 D23 1.14010 0.00076 0.00000 0.00647 0.00675 1.14685 D24 -1.13420 -0.00213 0.00000 -0.02492 -0.02528 -1.15948 D25 1.13148 0.00106 0.00000 0.00757 0.00801 1.13949 D26 -0.87234 0.00241 0.00000 0.02147 0.02220 -0.85014 D27 3.13655 -0.00049 0.00000 -0.00992 -0.00983 3.12671 D28 -1.13620 -0.00161 0.00000 -0.02018 -0.02057 -1.15677 D29 -3.14002 -0.00026 0.00000 -0.00627 -0.00638 3.13678 D30 0.86887 -0.00316 0.00000 -0.03766 -0.03841 0.83045 D31 -1.01219 -0.00159 0.00000 -0.01779 -0.01595 -1.02814 D32 1.10835 -0.00126 0.00000 -0.01575 -0.01475 1.09360 D33 -3.13535 -0.00133 0.00000 -0.01474 -0.01462 3.13321 D34 -1.01481 -0.00100 0.00000 -0.01270 -0.01343 -1.02824 D35 1.10796 -0.00096 0.00000 -0.01388 -0.01314 1.09483 D36 -3.05468 -0.00063 0.00000 -0.01184 -0.01194 -3.06662 D37 -0.94166 0.00261 0.00000 0.03322 0.03387 -0.90779 D38 0.99898 -0.00116 0.00000 0.00077 -0.00153 0.99745 D39 -1.11745 -0.00079 0.00000 -0.00132 -0.00249 -1.11994 D40 3.11407 -0.00075 0.00000 -0.00186 -0.00205 3.11201 D41 -1.12272 -0.00054 0.00000 0.00053 -0.00066 -1.12338 D42 3.04403 -0.00017 0.00000 -0.00156 -0.00162 3.04241 D43 0.99236 -0.00013 0.00000 -0.00210 -0.00118 0.99118 D44 3.11601 -0.00099 0.00000 -0.00361 -0.00375 3.11226 D45 0.99958 -0.00062 0.00000 -0.00571 -0.00471 0.99487 D46 -1.05209 -0.00057 0.00000 -0.00624 -0.00428 -1.05637 D47 0.49766 -0.00308 0.00000 -0.01209 -0.01252 0.48514 D48 2.00770 0.00212 0.00000 0.06074 0.06055 2.06825 D49 -1.28588 -0.00135 0.00000 -0.00429 -0.00461 -1.29049 D50 -1.41665 -0.00282 0.00000 -0.03554 -0.03567 -1.45231 D51 0.09339 0.00238 0.00000 0.03729 0.03741 0.13080 D52 3.08299 -0.00110 0.00000 -0.02773 -0.02776 3.05524 D53 1.55960 -0.00908 0.00000 -0.08846 -0.08837 1.47123 D54 3.06964 -0.00388 0.00000 -0.01562 -0.01529 3.05434 D55 -0.22394 -0.00735 0.00000 -0.08065 -0.08045 -0.30440 D56 -0.48750 0.00416 0.00000 0.01600 0.01610 -0.47141 D57 1.26539 0.00110 0.00000 0.01122 0.01135 1.27674 D58 -2.07736 -0.00557 0.00000 -0.07389 -0.07365 -2.15101 D59 1.44210 0.00421 0.00000 0.03582 0.03585 1.47795 D60 -3.08819 0.00116 0.00000 0.03104 0.03110 -3.05710 D61 -0.14775 -0.00552 0.00000 -0.05407 -0.05390 -0.20166 D62 -1.53498 0.01040 0.00000 0.08834 0.08812 -1.44687 D63 0.21791 0.00734 0.00000 0.08356 0.08337 0.30128 D64 -3.12484 0.00067 0.00000 -0.00155 -0.00163 -3.12647 D65 -1.97006 -0.00527 0.00000 -0.06359 -0.06371 -2.03377 D66 1.31615 -0.00204 0.00000 -0.00168 -0.00165 1.31450 Item Value Threshold Converged? Maximum Force 0.029583 0.000450 NO RMS Force 0.004675 0.000300 NO Maximum Displacement 0.144992 0.001800 NO RMS Displacement 0.031180 0.001200 NO Predicted change in Energy=-1.748641D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.746755 -0.892199 0.100730 2 1 0 -2.816152 -1.006405 0.103627 3 6 0 -1.111727 -0.625692 -1.089022 4 1 0 -1.661943 -0.389152 -1.976233 5 1 0 -0.057231 -0.431206 -1.115924 6 6 0 -1.047324 -1.255364 1.227771 7 1 0 0.009925 -1.086575 1.292495 8 1 0 -1.557139 -1.468234 2.148004 9 6 0 -0.360555 -3.060797 -0.533034 10 1 0 0.710264 -2.961113 -0.545022 11 6 0 -1.076244 -2.677302 -1.641064 12 1 0 -0.618841 -2.391253 -2.562385 13 1 0 -2.136261 -2.838749 -1.687518 14 6 0 -0.978776 -3.325518 0.668175 15 1 0 -2.034800 -3.508280 0.708890 16 1 0 -0.405915 -3.610917 1.529657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075482 0.000000 3 C 1.374699 2.114810 0.000000 4 H 2.138696 2.457440 1.070435 0.000000 5 H 2.132429 3.070798 1.072618 1.821263 0.000000 6 C 1.375250 2.110552 2.401700 3.375458 2.674402 7 H 2.131668 3.067009 2.672479 3.737128 2.496899 8 H 2.135205 2.444970 3.374405 4.264356 3.738767 9 C 2.650665 3.264325 2.608279 3.303653 2.710446 10 H 3.276331 4.083777 3.011608 3.780306 2.704701 11 C 2.582639 2.977099 2.124880 2.385584 2.521727 12 H 3.257535 3.722042 2.351795 2.332390 2.499888 13 H 2.671816 2.651025 2.511074 2.511744 3.231927 14 C 2.613967 3.012133 3.224047 4.010218 3.522683 15 H 2.701243 2.690025 3.520493 4.132537 4.087678 16 H 3.351285 3.824432 4.033264 4.924290 4.151053 6 7 8 9 10 6 C 0.000000 7 H 1.072593 0.000000 8 H 1.073338 1.825718 0.000000 9 C 2.613747 2.714289 3.340065 0.000000 10 H 3.023490 2.716770 3.823897 1.075515 0.000000 11 C 3.202024 3.509408 4.006262 1.373685 2.115057 12 H 3.979840 4.117965 4.890821 2.152503 2.482139 13 H 3.491676 4.068993 4.113991 2.129618 3.069686 14 C 2.145550 2.525900 2.444156 1.376654 2.111278 15 H 2.513957 3.222756 2.541849 2.132068 3.067094 16 H 2.459913 2.569333 2.509733 2.135271 2.443848 11 12 13 14 15 11 C 0.000000 12 H 1.067649 0.000000 13 H 1.073247 1.807819 0.000000 14 C 2.400472 3.382147 2.669457 0.000000 15 H 2.670512 3.735496 2.490248 1.072496 0.000000 16 H 3.372602 4.275246 3.733705 1.073207 1.826872 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622428 -1.100536 -0.379603 2 1 0 -0.707704 -1.247667 -1.441555 3 6 0 -1.555374 -0.317894 0.258267 4 1 0 -2.435225 0.026258 -0.244976 5 1 0 -1.544382 -0.211947 1.325584 6 6 0 0.538165 -1.494777 0.244024 7 1 0 0.632529 -1.434789 1.310772 8 1 0 1.261487 -2.099411 -0.269081 9 6 0 0.621287 1.114204 0.378105 10 1 0 0.710217 1.277918 1.437360 11 6 0 -0.542143 1.477860 -0.255295 12 1 0 -1.324344 2.022303 0.225971 13 1 0 -0.628912 1.399495 -1.322155 14 6 0 1.563787 0.325834 -0.242654 15 1 0 1.554407 0.201894 -1.307923 16 1 0 2.462161 0.037799 0.268946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5271506 4.1515591 2.5572253 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.2735944334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\chair_ts_guess_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991155 0.015230 -0.006149 0.131686 Ang= 15.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724701. 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) = -231.596608693 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005030381 0.045749347 0.013599780 2 1 0.000243252 0.002097502 -0.000086016 3 6 -0.014343288 -0.020809778 -0.001784256 4 1 -0.001994311 0.010203807 0.001631684 5 1 -0.000596604 0.002429214 0.000225505 6 6 -0.013444496 -0.019224847 -0.004906959 7 1 -0.000664221 0.002519386 0.001590722 8 1 0.000311964 0.006607463 0.001553865 9 6 0.006432659 -0.043873662 -0.012242851 10 1 -0.000307548 -0.001437614 -0.000969681 11 6 0.009195578 0.020209020 0.006553585 12 1 0.005720759 -0.011824589 -0.005395764 13 1 0.000617530 -0.002637741 -0.000561945 14 6 0.013745840 0.019419674 0.002287354 15 1 0.000725748 -0.003442366 0.000184693 16 1 -0.000612480 -0.005984816 -0.001679716 ------------------------------------------------------------------- Cartesian Forces: Max 0.045749347 RMS 0.012233743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018954382 RMS 0.003139842 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07264 0.00906 0.01079 0.01308 0.01396 Eigenvalues --- 0.01526 0.01596 0.01746 0.01881 0.02134 Eigenvalues --- 0.02262 0.02285 0.02839 0.02855 0.03257 Eigenvalues --- 0.04555 0.05623 0.05834 0.06141 0.06270 Eigenvalues --- 0.06342 0.06837 0.07562 0.07998 0.08816 Eigenvalues --- 0.09368 0.09905 0.10328 0.30466 0.33912 Eigenvalues --- 0.37361 0.38898 0.39096 0.39406 0.39695 Eigenvalues --- 0.39825 0.39882 0.40007 0.40216 0.40421 Eigenvalues --- 0.41187 0.49432 Eigenvectors required to have negative eigenvalues: R12 R7 D54 D51 D48 1 -0.46820 0.39418 -0.22793 -0.19447 -0.18424 D65 R8 D5 D1 D17 1 0.16290 0.15916 -0.15799 -0.15575 -0.15507 RFO step: Lambda0=7.126864533D-05 Lambda=-2.20615351D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.02940944 RMS(Int)= 0.00094601 Iteration 2 RMS(Cart)= 0.00070744 RMS(Int)= 0.00072691 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00072691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03237 -0.00046 0.00000 -0.00025 -0.00025 2.03212 R2 2.59780 -0.00094 0.00000 0.00141 0.00167 2.59948 R3 2.59885 -0.00159 0.00000 0.00968 0.00998 2.60882 R4 5.00903 0.01895 0.00000 0.18437 0.18384 5.19287 R5 2.02283 -0.00036 0.00000 0.00197 0.00209 2.02492 R6 2.02695 -0.00015 0.00000 -0.00010 -0.00010 2.02685 R7 4.01544 0.00155 0.00000 -0.03227 -0.03195 3.98349 R8 4.44425 0.00448 0.00000 0.05867 0.05893 4.50318 R9 4.40758 0.00673 0.00000 0.12701 0.12656 4.53414 R10 2.02691 -0.00016 0.00000 -0.00010 -0.00010 2.02681 R11 2.02831 -0.00013 0.00000 0.00067 0.00067 2.02898 R12 4.05450 0.00663 0.00000 -0.05607 -0.05605 3.99845 R13 2.03243 -0.00043 0.00000 -0.00021 -0.00021 2.03222 R14 2.59589 -0.00052 0.00000 0.00293 0.00284 2.59873 R15 2.60150 -0.00197 0.00000 0.00865 0.00893 2.61043 R16 2.01756 -0.00035 0.00000 0.00232 0.00235 2.01991 R17 2.02814 -0.00019 0.00000 -0.00062 -0.00062 2.02753 R18 2.02672 -0.00012 0.00000 0.00005 0.00005 2.02677 R19 2.02807 -0.00008 0.00000 0.00082 0.00082 2.02889 A1 2.07401 -0.00006 0.00000 0.00152 0.00203 2.07604 A2 2.06628 -0.00037 0.00000 0.00086 0.00149 2.06777 A3 2.01947 0.00131 0.00000 0.03458 0.03415 2.05362 A4 2.12412 -0.00031 0.00000 -0.01214 -0.01460 2.10952 A5 1.27668 -0.00314 0.00000 -0.03978 -0.03952 1.23715 A6 1.28067 -0.00103 0.00000 -0.03351 -0.03365 1.24702 A7 2.12084 0.00015 0.00000 -0.00180 -0.00377 2.11706 A8 2.10714 -0.00057 0.00000 -0.00723 -0.00790 2.09924 A9 1.61619 0.00458 0.00000 0.05123 0.05168 1.66787 A10 2.08687 0.00398 0.00000 0.04569 0.04562 2.13250 A11 2.03138 -0.00049 0.00000 -0.00716 -0.00735 2.02403 A12 1.57741 0.00179 0.00000 0.03986 0.03976 1.61716 A13 1.72352 -0.00260 0.00000 -0.02291 -0.02300 1.70052 A14 1.48506 -0.00172 0.00000 -0.01706 -0.01653 1.46853 A15 2.10506 -0.00070 0.00000 -0.00916 -0.00990 2.09516 A16 2.10997 -0.00004 0.00000 -0.00651 -0.00949 2.10048 A17 1.62812 0.00290 0.00000 0.05028 0.05069 1.67882 A18 2.03494 -0.00048 0.00000 -0.00748 -0.00794 2.02700 A19 1.70730 -0.00325 0.00000 -0.02271 -0.02272 1.68458 A20 1.61825 0.00476 0.00000 0.05588 0.05601 1.67426 A21 2.03478 0.00120 0.00000 0.03389 0.03341 2.06819 A22 1.25770 -0.00224 0.00000 -0.03030 -0.03028 1.22742 A23 1.28059 -0.00198 0.00000 -0.03810 -0.03793 1.24266 A24 2.07585 -0.00015 0.00000 -0.00034 0.00019 2.07604 A25 2.06538 -0.00026 0.00000 0.00056 0.00129 2.06666 A26 2.12178 -0.00038 0.00000 -0.00968 -0.01207 2.10971 A27 1.63954 0.00341 0.00000 0.04018 0.04064 1.68018 A28 1.71125 -0.00245 0.00000 -0.02130 -0.02151 1.68975 A29 2.15035 0.00035 0.00000 -0.00935 -0.01107 2.13928 A30 2.10307 -0.00037 0.00000 -0.00481 -0.00538 2.09769 A31 2.01096 -0.00059 0.00000 -0.00008 -0.00059 2.01038 A32 1.39135 -0.00077 0.00000 -0.03647 -0.03636 1.35500 A33 1.62722 0.00416 0.00000 0.05610 0.05638 1.68360 A34 1.69417 -0.00321 0.00000 -0.01963 -0.01956 1.67461 A35 1.63512 0.00361 0.00000 0.04795 0.04803 1.68315 A36 2.10374 -0.00076 0.00000 -0.00935 -0.01018 2.09356 A37 2.10813 -0.00001 0.00000 -0.00577 -0.00866 2.09947 A38 2.03733 -0.00052 0.00000 -0.00862 -0.00916 2.02817 D1 0.15832 0.00334 0.00000 0.04660 0.04663 0.20495 D2 3.05867 -0.00126 0.00000 -0.03506 -0.03496 3.02372 D3 -1.44810 -0.00159 0.00000 -0.03163 -0.03170 -1.47980 D4 -1.42909 -0.00107 0.00000 -0.02978 -0.02983 -1.45892 D5 3.08957 -0.00075 0.00000 -0.00727 -0.00701 3.08255 D6 -0.29327 -0.00536 0.00000 -0.08892 -0.08860 -0.38186 D7 1.48315 -0.00569 0.00000 -0.08549 -0.08534 1.39781 D8 1.50216 -0.00517 0.00000 -0.08364 -0.08347 1.41869 D9 2.08735 0.00337 0.00000 0.06723 0.06721 2.15456 D10 -1.29548 -0.00124 0.00000 -0.01443 -0.01438 -1.30986 D11 0.48094 -0.00157 0.00000 -0.01100 -0.01112 0.46981 D12 0.49995 -0.00105 0.00000 -0.00915 -0.00925 0.49070 D13 -3.05899 0.00161 0.00000 0.04244 0.04235 -3.01664 D14 -0.20075 -0.00356 0.00000 -0.05531 -0.05511 -0.25587 D15 1.45986 0.00377 0.00000 0.03984 0.03999 1.49985 D16 0.29206 0.00566 0.00000 0.09599 0.09567 0.38772 D17 -3.13290 0.00049 0.00000 -0.00176 -0.00180 -3.13469 D18 -1.47228 0.00781 0.00000 0.09339 0.09331 -1.37897 D19 1.29239 0.00055 0.00000 0.01862 0.01885 1.31124 D20 -2.13256 -0.00462 0.00000 -0.07913 -0.07861 -2.21117 D21 -0.47194 0.00271 0.00000 0.01602 0.01649 -0.45545 D22 3.13648 -0.00052 0.00000 -0.00896 -0.00896 3.12752 D23 1.14685 0.00072 0.00000 0.00811 0.00840 1.15524 D24 -1.15948 -0.00176 0.00000 -0.02771 -0.02793 -1.18741 D25 1.13949 0.00093 0.00000 0.00885 0.00932 1.14881 D26 -0.85014 0.00216 0.00000 0.02592 0.02667 -0.82347 D27 3.12671 -0.00032 0.00000 -0.00989 -0.00965 3.11706 D28 -1.15677 -0.00148 0.00000 -0.02508 -0.02541 -1.18218 D29 3.13678 -0.00025 0.00000 -0.00802 -0.00805 3.12873 D30 0.83045 -0.00272 0.00000 -0.04383 -0.04438 0.78608 D31 -1.02814 -0.00044 0.00000 -0.00882 -0.00692 -1.03506 D32 1.09360 -0.00052 0.00000 -0.00894 -0.00797 1.08563 D33 3.13321 -0.00086 0.00000 -0.01112 -0.01099 3.12222 D34 -1.02824 -0.00094 0.00000 -0.01125 -0.01204 -1.04027 D35 1.09483 -0.00046 0.00000 -0.00891 -0.00806 1.08677 D36 -3.06662 -0.00054 0.00000 -0.00903 -0.00910 -3.07572 D37 -0.90779 0.00219 0.00000 0.03407 0.03481 -0.87298 D38 0.99745 -0.00129 0.00000 -0.00734 -0.00957 0.98789 D39 -1.11994 -0.00082 0.00000 -0.00513 -0.00631 -1.12625 D40 3.11201 -0.00047 0.00000 -0.00198 -0.00224 3.10977 D41 -1.12338 -0.00066 0.00000 -0.00442 -0.00552 -1.12890 D42 3.04241 -0.00018 0.00000 -0.00220 -0.00226 3.04015 D43 0.99118 0.00017 0.00000 0.00094 0.00180 0.99298 D44 3.11226 -0.00062 0.00000 -0.00400 -0.00413 3.10813 D45 0.99487 -0.00014 0.00000 -0.00178 -0.00088 0.99399 D46 -1.05637 0.00020 0.00000 0.00136 0.00319 -1.05318 D47 0.48514 -0.00177 0.00000 -0.01237 -0.01278 0.47236 D48 2.06825 0.00263 0.00000 0.07005 0.06971 2.13796 D49 -1.29049 -0.00092 0.00000 -0.01113 -0.01135 -1.30185 D50 -1.45231 -0.00213 0.00000 -0.03723 -0.03733 -1.48964 D51 0.13080 0.00227 0.00000 0.04519 0.04517 0.17597 D52 3.05524 -0.00128 0.00000 -0.03599 -0.03590 3.01934 D53 1.47123 -0.00640 0.00000 -0.08751 -0.08740 1.38383 D54 3.05434 -0.00200 0.00000 -0.00509 -0.00490 3.04944 D55 -0.30440 -0.00556 0.00000 -0.08627 -0.08597 -0.39037 D56 -0.47141 0.00245 0.00000 0.01495 0.01527 -0.45613 D57 1.27674 0.00110 0.00000 0.02460 0.02466 1.30140 D58 -2.15101 -0.00430 0.00000 -0.07443 -0.07406 -2.22507 D59 1.47795 0.00294 0.00000 0.03598 0.03614 1.51408 D60 -3.05710 0.00159 0.00000 0.04563 0.04552 -3.01157 D61 -0.20166 -0.00381 0.00000 -0.05341 -0.05319 -0.25485 D62 -1.44687 0.00718 0.00000 0.08606 0.08607 -1.36080 D63 0.30128 0.00583 0.00000 0.09571 0.09546 0.39673 D64 -3.12647 0.00043 0.00000 -0.00332 -0.00326 -3.12973 D65 -2.03377 -0.00421 0.00000 -0.06837 -0.06822 -2.10198 D66 1.31450 -0.00084 0.00000 0.00936 0.00959 1.32408 Item Value Threshold Converged? Maximum Force 0.018954 0.000450 NO RMS Force 0.003140 0.000300 NO Maximum Displacement 0.143975 0.001800 NO RMS Displacement 0.029349 0.001200 NO Predicted change in Energy=-1.212629D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.774139 -0.851761 0.113113 2 1 0 -2.846582 -0.930217 0.122437 3 6 0 -1.132523 -0.638709 -1.084871 4 1 0 -1.676508 -0.366345 -1.966973 5 1 0 -0.077018 -0.449447 -1.106845 6 6 0 -1.073910 -1.269555 1.227109 7 1 0 -0.017234 -1.097879 1.292749 8 1 0 -1.584152 -1.439410 2.156419 9 6 0 -0.336314 -3.097803 -0.549592 10 1 0 0.736684 -3.030916 -0.575933 11 6 0 -1.056822 -2.670777 -1.640307 12 1 0 -0.596588 -2.421646 -2.572319 13 1 0 -2.116902 -2.830708 -1.682883 14 6 0 -0.952087 -3.306909 0.669139 15 1 0 -2.006856 -3.496762 0.710588 16 1 0 -0.378524 -3.629912 1.517317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075349 0.000000 3 C 1.375583 2.116736 0.000000 4 H 2.138205 2.460215 1.071543 0.000000 5 H 2.128467 3.068022 1.072563 1.817991 0.000000 6 C 1.380529 2.116085 2.397218 3.373585 2.667154 7 H 2.130453 3.066423 2.666043 3.730163 2.486381 8 H 2.134602 2.447465 3.369132 4.261732 3.728320 9 C 2.747948 3.384006 2.639624 3.356479 2.718741 10 H 3.395251 4.211941 3.078247 3.854663 2.758253 11 C 2.626374 3.056150 2.107971 2.408553 2.485740 12 H 3.326065 3.814256 2.382980 2.399361 2.511401 13 H 2.694313 2.720934 2.476183 2.519473 3.188001 14 C 2.648147 3.088148 3.198187 4.015070 3.476342 15 H 2.721610 2.763732 3.486632 4.132550 4.038993 16 H 3.411400 3.914761 4.035740 4.947313 4.134306 6 7 8 9 10 6 C 0.000000 7 H 1.072541 0.000000 8 H 1.073692 1.821483 0.000000 9 C 2.653904 2.737832 3.410258 0.000000 10 H 3.103483 2.792310 3.922361 1.075403 0.000000 11 C 3.191519 3.486770 4.026098 1.375188 2.116425 12 H 3.998851 4.126349 4.929608 2.148570 2.476768 13 H 3.463104 4.033074 4.118224 2.127482 3.067307 14 C 2.115889 2.478437 2.469627 1.381378 2.116204 15 H 2.469339 3.170512 2.549863 2.130242 3.065805 16 H 2.477715 2.567519 2.580754 2.134721 2.446258 11 12 13 14 15 11 C 0.000000 12 H 1.068892 0.000000 13 H 1.072921 1.808254 0.000000 14 C 2.397743 3.378923 2.667502 0.000000 15 H 2.666743 3.731248 2.486853 1.072521 0.000000 16 H 3.369067 4.269962 3.728533 1.073644 1.822089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318406 -0.130860 -0.348993 2 1 0 -1.560064 -0.149276 -1.396675 3 6 0 -1.139857 1.083584 0.271873 4 1 0 -1.414975 2.000595 -0.209383 5 1 0 -1.005595 1.132936 1.334854 6 6 0 -0.897489 -1.301251 0.250069 7 1 0 -0.760308 -1.341220 1.313050 8 1 0 -1.035341 -2.244046 -0.244853 9 6 0 1.325974 0.144524 0.345726 10 1 0 1.581420 0.177796 1.389820 11 6 0 0.886694 1.293562 -0.268999 12 1 0 0.935597 2.252365 0.200930 13 1 0 0.733759 1.312750 -1.330791 14 6 0 1.147959 -1.089815 -0.248348 15 1 0 1.011358 -1.158472 -1.309916 16 1 0 1.484899 -1.981889 0.244996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5600162 4.0684093 2.5212385 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5144059991 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\chair_ts_guess_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.887599 0.007441 -0.011696 0.460408 Ang= 54.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724645. 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) = -231.608658980 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000587051 0.027550614 0.008445049 2 1 0.000107684 0.002041867 0.000011531 3 6 -0.010855636 -0.015102278 -0.002732371 4 1 -0.001305979 0.007830700 0.001273463 5 1 -0.000449582 0.002213275 -0.000018796 6 6 -0.009099951 -0.016754299 -0.004076894 7 1 -0.000480762 0.002661935 0.001724257 8 1 0.000738474 0.003890990 0.001304496 9 6 0.002216156 -0.026310308 -0.007195415 10 1 -0.000151957 -0.001371659 -0.000845329 11 6 0.006651986 0.016251193 0.004772466 12 1 0.004170531 -0.009347599 -0.004442578 13 1 0.000425984 -0.002346644 -0.000788934 14 6 0.008922390 0.016100774 0.002965514 15 1 0.000556985 -0.003488191 0.000281161 16 1 -0.000859272 -0.003820370 -0.000677620 ------------------------------------------------------------------- Cartesian Forces: Max 0.027550614 RMS 0.008235216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010313579 RMS 0.001922630 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07226 0.00868 0.01077 0.01297 0.01401 Eigenvalues --- 0.01531 0.01610 0.01766 0.01879 0.02118 Eigenvalues --- 0.02249 0.02273 0.02815 0.02919 0.03224 Eigenvalues --- 0.04508 0.05573 0.05760 0.06101 0.06145 Eigenvalues --- 0.06253 0.06760 0.07495 0.07890 0.08671 Eigenvalues --- 0.09174 0.09741 0.10168 0.30200 0.33792 Eigenvalues --- 0.37236 0.38882 0.39095 0.39370 0.39691 Eigenvalues --- 0.39820 0.39876 0.40000 0.40205 0.40421 Eigenvalues --- 0.41156 0.49182 Eigenvectors required to have negative eigenvalues: R12 R7 D54 D51 D48 1 -0.47314 0.39824 -0.22624 -0.19258 -0.18496 D65 R8 D5 D1 D17 1 0.16141 0.15985 -0.15648 -0.15345 -0.15339 RFO step: Lambda0=6.079570033D-06 Lambda=-1.26130025D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.743 Iteration 1 RMS(Cart)= 0.02654659 RMS(Int)= 0.00093773 Iteration 2 RMS(Cart)= 0.00069287 RMS(Int)= 0.00071807 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00071807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03212 -0.00026 0.00000 0.00009 0.00009 2.03221 R2 2.59948 0.00043 0.00000 0.00461 0.00486 2.60433 R3 2.60882 0.00016 0.00000 0.01119 0.01153 2.62035 R4 5.19287 0.01031 0.00000 0.14930 0.14862 5.34148 R5 2.02492 -0.00001 0.00000 0.00229 0.00247 2.02739 R6 2.02685 -0.00005 0.00000 0.00030 0.00030 2.02715 R7 3.98349 0.00011 0.00000 -0.04087 -0.04071 3.94278 R8 4.50318 0.00298 0.00000 0.07226 0.07248 4.57566 R9 4.53414 0.00505 0.00000 0.16408 0.16375 4.69789 R10 2.02681 0.00006 0.00000 0.00086 0.00086 2.02767 R11 2.02898 0.00016 0.00000 0.00117 0.00117 2.03015 R12 3.99845 0.00150 0.00000 -0.07204 -0.07185 3.92660 R13 2.03222 -0.00022 0.00000 0.00010 0.00010 2.03231 R14 2.59873 0.00058 0.00000 0.00570 0.00573 2.60445 R15 2.61043 0.00006 0.00000 0.00980 0.01005 2.62048 R16 2.01991 0.00027 0.00000 0.00322 0.00333 2.02324 R17 2.02753 -0.00004 0.00000 -0.00025 -0.00025 2.02728 R18 2.02677 0.00008 0.00000 0.00098 0.00098 2.02775 R19 2.02889 0.00015 0.00000 0.00131 0.00131 2.03021 A1 2.07604 -0.00021 0.00000 -0.00197 -0.00151 2.07454 A2 2.06777 -0.00028 0.00000 0.00002 0.00074 2.06851 A3 2.05362 0.00100 0.00000 0.03265 0.03223 2.08585 A4 2.10952 -0.00009 0.00000 -0.00938 -0.01172 2.09781 A5 1.23715 -0.00169 0.00000 -0.03221 -0.03206 1.20510 A6 1.24702 -0.00094 0.00000 -0.03295 -0.03299 1.21403 A7 2.11706 0.00019 0.00000 -0.00547 -0.00792 2.10914 A8 2.09924 -0.00058 0.00000 -0.00911 -0.00982 2.08941 A9 1.66787 0.00261 0.00000 0.04733 0.04762 1.71548 A10 2.13250 0.00232 0.00000 0.03965 0.03913 2.17163 A11 2.02403 -0.00051 0.00000 -0.01009 -0.01055 2.01348 A12 1.61716 0.00152 0.00000 0.04868 0.04870 1.66587 A13 1.70052 -0.00132 0.00000 -0.01797 -0.01807 1.68246 A14 1.46853 -0.00088 0.00000 -0.01515 -0.01436 1.45417 A15 2.09516 -0.00067 0.00000 -0.01285 -0.01412 2.08104 A16 2.10048 0.00000 0.00000 -0.00710 -0.00965 2.09083 A17 1.67882 0.00205 0.00000 0.04952 0.04970 1.72852 A18 2.02700 -0.00055 0.00000 -0.01354 -0.01450 2.01250 A19 1.68458 -0.00139 0.00000 -0.00502 -0.00479 1.67979 A20 1.67426 0.00259 0.00000 0.04547 0.04551 1.71977 A21 2.06819 0.00095 0.00000 0.03074 0.03030 2.09849 A22 1.22742 -0.00129 0.00000 -0.02527 -0.02524 1.20218 A23 1.24266 -0.00131 0.00000 -0.03270 -0.03263 1.21003 A24 2.07604 -0.00022 0.00000 -0.00368 -0.00320 2.07284 A25 2.06666 -0.00020 0.00000 0.00010 0.00086 2.06752 A26 2.10971 -0.00018 0.00000 -0.00669 -0.00886 2.10085 A27 1.68018 0.00208 0.00000 0.03873 0.03899 1.71917 A28 1.68975 -0.00126 0.00000 -0.01482 -0.01494 1.67480 A29 2.13928 0.00011 0.00000 -0.01545 -0.01778 2.12150 A30 2.09769 -0.00045 0.00000 -0.00715 -0.00796 2.08973 A31 2.01038 -0.00037 0.00000 -0.00179 -0.00300 2.00738 A32 1.35500 -0.00093 0.00000 -0.04983 -0.04982 1.30517 A33 1.68360 0.00255 0.00000 0.04995 0.05003 1.73363 A34 1.67461 -0.00131 0.00000 -0.00136 -0.00114 1.67348 A35 1.68315 0.00210 0.00000 0.04156 0.04164 1.72478 A36 2.09356 -0.00062 0.00000 -0.01274 -0.01410 2.07947 A37 2.09947 -0.00004 0.00000 -0.00659 -0.00899 2.09048 A38 2.02817 -0.00062 0.00000 -0.01465 -0.01566 2.01251 D1 0.20495 0.00223 0.00000 0.05113 0.05097 0.25591 D2 3.02372 -0.00114 0.00000 -0.04098 -0.04074 2.98298 D3 -1.47980 -0.00122 0.00000 -0.03499 -0.03516 -1.51496 D4 -1.45892 -0.00109 0.00000 -0.03968 -0.03973 -1.49864 D5 3.08255 -0.00034 0.00000 0.00206 0.00205 3.08460 D6 -0.38186 -0.00372 0.00000 -0.09004 -0.08966 -0.47152 D7 1.39781 -0.00380 0.00000 -0.08406 -0.08408 1.31373 D8 1.41869 -0.00367 0.00000 -0.08875 -0.08864 1.33004 D9 2.15456 0.00264 0.00000 0.07434 0.07410 2.22866 D10 -1.30986 -0.00073 0.00000 -0.01776 -0.01761 -1.32746 D11 0.46981 -0.00081 0.00000 -0.01177 -0.01203 0.45779 D12 0.49070 -0.00068 0.00000 -0.01646 -0.01659 0.47410 D13 -3.01664 0.00157 0.00000 0.05810 0.05781 -2.95883 D14 -0.25587 -0.00222 0.00000 -0.04593 -0.04572 -0.30159 D15 1.49985 0.00210 0.00000 0.03664 0.03678 1.53663 D16 0.38772 0.00412 0.00000 0.10722 0.10688 0.49461 D17 -3.13469 0.00033 0.00000 0.00319 0.00335 -3.13134 D18 -1.37897 0.00465 0.00000 0.08576 0.08585 -1.29312 D19 1.31124 0.00080 0.00000 0.03547 0.03543 1.34667 D20 -2.21117 -0.00298 0.00000 -0.06856 -0.06810 -2.27928 D21 -0.45545 0.00134 0.00000 0.01401 0.01440 -0.44105 D22 3.12752 -0.00035 0.00000 -0.00720 -0.00719 3.12033 D23 1.15524 0.00062 0.00000 0.01295 0.01317 1.16842 D24 -1.18741 -0.00130 0.00000 -0.02601 -0.02602 -1.21343 D25 1.14881 0.00075 0.00000 0.01354 0.01396 1.16277 D26 -0.82347 0.00172 0.00000 0.03369 0.03432 -0.78915 D27 3.11706 -0.00020 0.00000 -0.00527 -0.00487 3.11219 D28 -1.18218 -0.00121 0.00000 -0.02586 -0.02602 -1.20820 D29 3.12873 -0.00024 0.00000 -0.00571 -0.00566 3.12307 D30 0.78608 -0.00216 0.00000 -0.04467 -0.04485 0.74122 D31 -1.03506 0.00033 0.00000 0.00597 0.00780 -1.02727 D32 1.08563 0.00004 0.00000 0.00367 0.00450 1.09014 D33 3.12222 -0.00039 0.00000 -0.00091 -0.00086 3.12136 D34 -1.04027 -0.00067 0.00000 -0.00321 -0.00415 -1.04443 D35 1.08677 0.00003 0.00000 0.00320 0.00407 1.09084 D36 -3.07572 -0.00026 0.00000 0.00090 0.00078 -3.07495 D37 -0.87298 0.00169 0.00000 0.03343 0.03434 -0.83865 D38 0.98789 -0.00120 0.00000 -0.01366 -0.01538 0.97250 D39 -1.12625 -0.00079 0.00000 -0.00985 -0.01082 -1.13707 D40 3.10977 -0.00029 0.00000 -0.00193 -0.00222 3.10755 D41 -1.12890 -0.00065 0.00000 -0.00938 -0.01026 -1.13916 D42 3.04015 -0.00024 0.00000 -0.00557 -0.00570 3.03445 D43 0.99298 0.00026 0.00000 0.00235 0.00290 0.99589 D44 3.10813 -0.00032 0.00000 -0.00294 -0.00309 3.10504 D45 0.99399 0.00009 0.00000 0.00087 0.00147 0.99546 D46 -1.05318 0.00059 0.00000 0.00879 0.01008 -1.04310 D47 0.47236 -0.00092 0.00000 -0.01333 -0.01377 0.45859 D48 2.13796 0.00231 0.00000 0.08128 0.08084 2.21881 D49 -1.30185 -0.00062 0.00000 -0.01808 -0.01812 -1.31996 D50 -1.48964 -0.00147 0.00000 -0.03799 -0.03817 -1.52782 D51 0.17597 0.00176 0.00000 0.05663 0.05644 0.23241 D52 3.01934 -0.00117 0.00000 -0.04273 -0.04252 2.97682 D53 1.38383 -0.00403 0.00000 -0.08179 -0.08187 1.30196 D54 3.04944 -0.00080 0.00000 0.01283 0.01274 3.06218 D55 -0.39037 -0.00373 0.00000 -0.08653 -0.08622 -0.47659 D56 -0.45613 0.00122 0.00000 0.01360 0.01400 -0.44213 D57 1.30140 0.00109 0.00000 0.03950 0.03940 1.34080 D58 -2.22507 -0.00283 0.00000 -0.06486 -0.06444 -2.28951 D59 1.51408 0.00176 0.00000 0.03429 0.03448 1.54856 D60 -3.01157 0.00163 0.00000 0.06020 0.05988 -2.95170 D61 -0.25485 -0.00229 0.00000 -0.04416 -0.04397 -0.29882 D62 -1.36080 0.00431 0.00000 0.07842 0.07865 -1.28215 D63 0.39673 0.00418 0.00000 0.10433 0.10405 0.50078 D64 -3.12973 0.00026 0.00000 -0.00003 0.00020 -3.12953 D65 -2.10198 -0.00284 0.00000 -0.07322 -0.07271 -2.17469 D66 1.32408 -0.00003 0.00000 0.02226 0.02254 1.34662 Item Value Threshold Converged? Maximum Force 0.010314 0.000450 NO RMS Force 0.001923 0.000300 NO Maximum Displacement 0.135381 0.001800 NO RMS Displacement 0.026467 0.001200 NO Predicted change in Energy=-7.322260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.793773 -0.816091 0.124425 2 1 0 -2.868200 -0.858577 0.141260 3 6 0 -1.153385 -0.651488 -1.084756 4 1 0 -1.694869 -0.335888 -1.955500 5 1 0 -0.097928 -0.460968 -1.105875 6 6 0 -1.095219 -1.289215 1.224843 7 1 0 -0.041365 -1.100840 1.297180 8 1 0 -1.603024 -1.424053 2.161911 9 6 0 -0.319520 -3.128144 -0.561585 10 1 0 0.754649 -3.093534 -0.601132 11 6 0 -1.038344 -2.659377 -1.640026 12 1 0 -0.570109 -2.462403 -2.582499 13 1 0 -2.097573 -2.823304 -1.685211 14 6 0 -0.930605 -3.285741 0.673189 15 1 0 -1.981733 -3.497824 0.712809 16 1 0 -0.358476 -3.641310 1.510114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075398 0.000000 3 C 1.378155 2.118157 0.000000 4 H 2.136929 2.458925 1.072849 0.000000 5 H 2.125004 3.063959 1.072722 1.813210 0.000000 6 C 1.386631 2.122043 2.396732 3.373870 2.666988 7 H 2.127762 3.063632 2.666857 3.728158 2.487430 8 H 2.134795 2.450197 3.367473 4.259767 3.724415 9 C 2.826592 3.484350 2.665120 3.410466 2.731150 10 H 3.493943 4.321020 3.136570 3.929257 2.812837 11 C 2.661140 3.124777 2.086427 2.434985 2.450041 12 H 3.396341 3.907984 2.421334 2.486016 2.531622 13 H 2.719555 2.791059 2.443117 2.534258 3.148783 14 C 2.673083 3.150928 3.174790 4.024393 3.440605 15 H 2.751948 2.842203 3.466847 4.147289 4.009841 16 H 3.458624 3.989497 4.037854 4.972147 4.126241 6 7 8 9 10 6 C 0.000000 7 H 1.072999 0.000000 8 H 1.074311 1.814113 0.000000 9 C 2.678561 2.764478 3.459586 0.000000 10 H 3.164136 2.864970 3.997523 1.075454 0.000000 11 C 3.176169 3.471337 4.037278 1.378218 2.117219 12 H 4.018452 4.145519 4.965330 2.142451 2.465588 13 H 3.438975 4.011175 4.123448 2.125307 3.063237 14 C 2.077867 2.440062 2.476756 1.386697 2.121537 15 H 2.434345 3.138797 2.558093 2.126898 3.062299 16 H 2.481234 2.569025 2.624875 2.134665 2.448769 11 12 13 14 15 11 C 0.000000 12 H 1.070653 0.000000 13 H 1.072790 1.807904 0.000000 14 C 2.398938 3.377476 2.671649 0.000000 15 H 2.669983 3.731465 2.493772 1.073041 0.000000 16 H 3.368946 4.264281 3.728766 1.074339 1.814179 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.374671 -0.001393 -0.319964 2 1 0 -1.680285 0.006617 -1.350991 3 6 0 -1.014218 1.187663 0.276300 4 1 0 -1.252128 2.127615 -0.182932 5 1 0 -0.848776 1.222595 1.335612 6 6 0 -1.001628 -1.208898 0.250575 7 1 0 -0.858548 -1.264709 1.312525 8 1 0 -1.277966 -2.131868 -0.224721 9 6 0 1.379376 0.016344 0.316064 10 1 0 1.697892 0.028243 1.343200 11 6 0 0.998299 1.202169 -0.273922 12 1 0 1.206712 2.147683 0.183096 13 1 0 0.824260 1.238244 -1.331886 14 6 0 1.015278 -1.196578 -0.248897 15 1 0 0.866195 -1.255079 -1.309919 16 1 0 1.308028 -2.115187 0.225086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5881304 4.0135437 2.4913332 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9427205259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\chair_ts_guess_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998740 0.000395 -0.010594 0.049053 Ang= 5.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724631. 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) = -231.615908670 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001695032 0.012463459 0.003512916 2 1 0.000066630 0.001635325 0.000140249 3 6 -0.007013663 -0.007701211 -0.001841748 4 1 -0.000794220 0.004817436 0.000774937 5 1 -0.000239513 0.001659949 -0.000269828 6 6 -0.004570605 -0.012167106 -0.002853184 7 1 -0.000200614 0.001800753 0.001508538 8 1 0.000568715 0.001684139 0.000928215 9 6 -0.000121703 -0.011786517 -0.004026197 10 1 -0.000055584 -0.001081455 -0.000511573 11 6 0.004363835 0.008997423 0.003223412 12 1 0.002524911 -0.005770815 -0.003052386 13 1 0.000149137 -0.001629362 -0.000898944 14 6 0.003913021 0.011348156 0.002856470 15 1 0.000274958 -0.002461346 0.000537229 16 1 -0.000560335 -0.001808827 -0.000028107 ------------------------------------------------------------------- Cartesian Forces: Max 0.012463459 RMS 0.004520383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003832744 RMS 0.001002817 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07176 0.00845 0.01074 0.01278 0.01390 Eigenvalues --- 0.01524 0.01628 0.01761 0.01872 0.02097 Eigenvalues --- 0.02242 0.02260 0.02774 0.02915 0.03186 Eigenvalues --- 0.04457 0.05505 0.05655 0.05949 0.06053 Eigenvalues --- 0.06208 0.06669 0.07420 0.07762 0.08527 Eigenvalues --- 0.08934 0.09552 0.10145 0.29913 0.33621 Eigenvalues --- 0.37040 0.38858 0.39094 0.39326 0.39688 Eigenvalues --- 0.39814 0.39870 0.39994 0.40193 0.40421 Eigenvalues --- 0.41122 0.48893 Eigenvectors required to have negative eigenvalues: R12 R7 D54 D51 D48 1 0.48405 -0.39829 0.22218 0.18578 0.17833 R8 R15 D65 D5 R3 1 -0.16658 -0.15490 -0.15370 0.15357 -0.15175 RFO step: Lambda0=4.593943252D-05 Lambda=-5.21794275D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.924 Iteration 1 RMS(Cart)= 0.02395367 RMS(Int)= 0.00097654 Iteration 2 RMS(Cart)= 0.00069798 RMS(Int)= 0.00067440 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00067440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03221 -0.00013 0.00000 0.00061 0.00061 2.03282 R2 2.60433 0.00061 0.00000 0.00831 0.00851 2.61284 R3 2.62035 0.00113 0.00000 0.00693 0.00711 2.62746 R4 5.34148 0.00383 0.00000 0.09773 0.09688 5.43837 R5 2.02739 0.00015 0.00000 0.00234 0.00246 2.02985 R6 2.02715 0.00006 0.00000 0.00086 0.00086 2.02801 R7 3.94278 -0.00009 0.00000 -0.05588 -0.05594 3.88684 R8 4.57566 0.00182 0.00000 0.08103 0.08103 4.65669 R9 4.69789 0.00327 0.00000 0.20461 0.20451 4.90240 R10 2.02767 0.00022 0.00000 0.00188 0.00188 2.02955 R11 2.03015 0.00033 0.00000 0.00182 0.00182 2.03198 R12 3.92660 -0.00192 0.00000 -0.06921 -0.06872 3.85788 R13 2.03231 -0.00007 0.00000 0.00044 0.00044 2.03276 R14 2.60445 0.00046 0.00000 0.01084 0.01119 2.61564 R15 2.62048 0.00137 0.00000 0.00792 0.00823 2.62871 R16 2.02324 0.00061 0.00000 0.00472 0.00499 2.02823 R17 2.02728 0.00014 0.00000 0.00062 0.00062 2.02790 R18 2.02775 0.00024 0.00000 0.00188 0.00188 2.02964 R19 2.03021 0.00028 0.00000 0.00189 0.00189 2.03210 A1 2.07454 -0.00024 0.00000 -0.00638 -0.00591 2.06863 A2 2.06851 -0.00029 0.00000 -0.00321 -0.00252 2.06599 A3 2.08585 0.00058 0.00000 0.03019 0.02986 2.11571 A4 2.09781 0.00021 0.00000 0.00037 -0.00141 2.09640 A5 1.20510 -0.00050 0.00000 -0.02044 -0.02042 1.18467 A6 1.21403 -0.00064 0.00000 -0.02469 -0.02455 1.18948 A7 2.10914 0.00019 0.00000 -0.01323 -0.01611 2.09303 A8 2.08941 -0.00036 0.00000 -0.00885 -0.00950 2.07991 A9 1.71548 0.00095 0.00000 0.04004 0.04013 1.75561 A10 2.17163 0.00086 0.00000 0.02991 0.02869 2.20032 A11 2.01348 -0.00046 0.00000 -0.01323 -0.01409 1.99939 A12 1.66587 0.00107 0.00000 0.05982 0.06033 1.72619 A13 1.68246 -0.00046 0.00000 -0.01237 -0.01267 1.66979 A14 1.45417 -0.00029 0.00000 -0.01412 -0.01303 1.44114 A15 2.08104 -0.00046 0.00000 -0.00909 -0.01014 2.07090 A16 2.09083 0.00010 0.00000 -0.00609 -0.00726 2.08357 A17 1.72852 0.00117 0.00000 0.03780 0.03764 1.76615 A18 2.01250 -0.00050 0.00000 -0.01887 -0.01957 1.99293 A19 1.67979 -0.00027 0.00000 0.00718 0.00733 1.68712 A20 1.71977 0.00090 0.00000 0.02689 0.02701 1.74678 A21 2.09849 0.00059 0.00000 0.02792 0.02756 2.12606 A22 1.20218 -0.00046 0.00000 -0.01894 -0.01888 1.18330 A23 1.21003 -0.00082 0.00000 -0.02528 -0.02522 1.18482 A24 2.07284 -0.00013 0.00000 -0.00550 -0.00513 2.06771 A25 2.06752 -0.00014 0.00000 -0.00093 -0.00033 2.06719 A26 2.10085 -0.00006 0.00000 -0.00264 -0.00419 2.09666 A27 1.71917 0.00096 0.00000 0.03727 0.03716 1.75634 A28 1.67480 -0.00045 0.00000 -0.00891 -0.00892 1.66588 A29 2.12150 0.00016 0.00000 -0.02083 -0.02399 2.09751 A30 2.08973 -0.00036 0.00000 -0.00976 -0.01076 2.07896 A31 2.00738 -0.00036 0.00000 -0.00875 -0.01088 1.99649 A32 1.30517 -0.00061 0.00000 -0.06604 -0.06614 1.23903 A33 1.73363 0.00132 0.00000 0.03834 0.03824 1.77187 A34 1.67348 -0.00026 0.00000 0.00822 0.00838 1.68186 A35 1.72478 0.00075 0.00000 0.02499 0.02502 1.74981 A36 2.07947 -0.00035 0.00000 -0.00846 -0.00955 2.06992 A37 2.09048 0.00002 0.00000 -0.00617 -0.00730 2.08318 A38 2.01251 -0.00055 0.00000 -0.01963 -0.02031 1.99220 D1 0.25591 0.00102 0.00000 0.05255 0.05208 0.30800 D2 2.98298 -0.00085 0.00000 -0.04857 -0.04815 2.93482 D3 -1.51496 -0.00092 0.00000 -0.04098 -0.04130 -1.55626 D4 -1.49864 -0.00093 0.00000 -0.05375 -0.05363 -1.55227 D5 3.08460 -0.00022 0.00000 0.01883 0.01823 3.10283 D6 -0.47152 -0.00209 0.00000 -0.08230 -0.08200 -0.55352 D7 1.31373 -0.00216 0.00000 -0.07470 -0.07515 1.23858 D8 1.33004 -0.00216 0.00000 -0.08748 -0.08747 1.24257 D9 2.22866 0.00152 0.00000 0.07970 0.07906 2.30772 D10 -1.32746 -0.00036 0.00000 -0.02143 -0.02118 -1.34864 D11 0.45779 -0.00042 0.00000 -0.01383 -0.01432 0.44347 D12 0.47410 -0.00043 0.00000 -0.02660 -0.02665 0.44745 D13 -2.95883 0.00105 0.00000 0.06392 0.06362 -2.89521 D14 -0.30159 -0.00106 0.00000 -0.01925 -0.01917 -0.32076 D15 1.53663 0.00079 0.00000 0.03505 0.03514 1.57177 D16 0.49461 0.00228 0.00000 0.09810 0.09801 0.59262 D17 -3.13134 0.00017 0.00000 0.01493 0.01523 -3.11611 D18 -1.29312 0.00202 0.00000 0.06923 0.06954 -1.22358 D19 1.34667 0.00061 0.00000 0.03927 0.03909 1.38576 D20 -2.27928 -0.00151 0.00000 -0.04390 -0.04369 -2.32297 D21 -0.44105 0.00034 0.00000 0.01040 0.01062 -0.43044 D22 3.12033 -0.00008 0.00000 0.00250 0.00253 3.12286 D23 1.16842 0.00040 0.00000 0.02300 0.02316 1.19158 D24 -1.21343 -0.00075 0.00000 -0.01552 -0.01546 -1.22888 D25 1.16277 0.00054 0.00000 0.02476 0.02493 1.18770 D26 -0.78915 0.00102 0.00000 0.04525 0.04557 -0.74359 D27 3.11219 -0.00013 0.00000 0.00674 0.00694 3.11914 D28 -1.20820 -0.00081 0.00000 -0.01782 -0.01771 -1.22591 D29 3.12307 -0.00033 0.00000 0.00268 0.00293 3.12599 D30 0.74122 -0.00148 0.00000 -0.03584 -0.03569 0.70553 D31 -1.02727 0.00059 0.00000 0.02678 0.02839 -0.99888 D32 1.09014 0.00032 0.00000 0.02252 0.02305 1.11318 D33 3.12136 -0.00004 0.00000 0.01831 0.01823 3.13958 D34 -1.04443 -0.00032 0.00000 0.01404 0.01289 -1.03154 D35 1.09084 0.00031 0.00000 0.02348 0.02426 1.11509 D36 -3.07495 0.00004 0.00000 0.01922 0.01892 -3.05603 D37 -0.83865 0.00108 0.00000 0.02909 0.03037 -0.80828 D38 0.97250 -0.00081 0.00000 -0.01417 -0.01504 0.95746 D39 -1.13707 -0.00067 0.00000 -0.01585 -0.01641 -1.15348 D40 3.10755 -0.00019 0.00000 -0.00233 -0.00250 3.10505 D41 -1.13916 -0.00053 0.00000 -0.01499 -0.01549 -1.15465 D42 3.03445 -0.00039 0.00000 -0.01666 -0.01685 3.01759 D43 0.99589 0.00009 0.00000 -0.00314 -0.00295 0.99294 D44 3.10504 -0.00013 0.00000 -0.00249 -0.00261 3.10243 D45 0.99546 0.00001 0.00000 -0.00416 -0.00398 0.99149 D46 -1.04310 0.00049 0.00000 0.00936 0.00993 -1.03317 D47 0.45859 -0.00040 0.00000 -0.01471 -0.01530 0.44329 D48 2.21881 0.00137 0.00000 0.09328 0.09269 2.31150 D49 -1.31996 -0.00035 0.00000 -0.02443 -0.02435 -1.34432 D50 -1.52782 -0.00091 0.00000 -0.03981 -0.04018 -1.56800 D51 0.23241 0.00086 0.00000 0.06818 0.06781 0.30021 D52 2.97682 -0.00086 0.00000 -0.04953 -0.04924 2.92758 D53 1.30196 -0.00214 0.00000 -0.07271 -0.07313 1.22883 D54 3.06218 -0.00037 0.00000 0.03529 0.03486 3.09704 D55 -0.47659 -0.00209 0.00000 -0.08243 -0.08218 -0.55877 D56 -0.44213 0.00034 0.00000 0.01031 0.01052 -0.43161 D57 1.34080 0.00073 0.00000 0.04081 0.04070 1.38149 D58 -2.28951 -0.00142 0.00000 -0.04220 -0.04195 -2.33146 D59 1.54856 0.00070 0.00000 0.03184 0.03183 1.58039 D60 -2.95170 0.00109 0.00000 0.06233 0.06201 -2.88968 D61 -0.29882 -0.00106 0.00000 -0.02067 -0.02063 -0.31945 D62 -1.28215 0.00192 0.00000 0.06544 0.06561 -1.21654 D63 0.50078 0.00231 0.00000 0.09593 0.09579 0.59657 D64 -3.12953 0.00017 0.00000 0.01293 0.01315 -3.11638 D65 -2.17469 -0.00139 0.00000 -0.08012 -0.07919 -2.25388 D66 1.34662 0.00027 0.00000 0.03247 0.03244 1.37906 Item Value Threshold Converged? Maximum Force 0.003833 0.000450 NO RMS Force 0.001003 0.000300 NO Maximum Displacement 0.111062 0.001800 NO RMS Displacement 0.023967 0.001200 NO Predicted change in Energy=-3.148862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801956 -0.791535 0.134106 2 1 0 -2.877279 -0.799805 0.162222 3 6 0 -1.174483 -0.665050 -1.091462 4 1 0 -1.723286 -0.298888 -1.939128 5 1 0 -0.120854 -0.463361 -1.121322 6 6 0 -1.108552 -1.308374 1.222804 7 1 0 -0.058534 -1.100443 1.310461 8 1 0 -1.614945 -1.423574 2.164353 9 6 0 -0.309904 -3.150081 -0.568114 10 1 0 0.764728 -3.147998 -0.615725 11 6 0 -1.018965 -2.640672 -1.642160 12 1 0 -0.538930 -2.512294 -2.593497 13 1 0 -2.076443 -2.814088 -1.699194 14 6 0 -0.917633 -3.266479 0.677736 15 1 0 -1.964237 -3.504121 0.719010 16 1 0 -0.348199 -3.641994 1.509056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075722 0.000000 3 C 1.382656 2.118820 0.000000 4 H 2.132415 2.449141 1.074150 0.000000 5 H 2.123654 3.059177 1.073175 1.806557 0.000000 6 C 1.390394 2.124117 2.402924 3.375616 2.680397 7 H 2.125736 3.058457 2.684053 3.738144 2.514622 8 H 2.134560 2.447673 3.371898 4.256197 3.734967 9 C 2.877860 3.556488 2.682680 3.465059 2.749589 10 H 3.564132 4.402662 3.186204 4.007373 2.871787 11 C 2.680952 3.177722 2.056826 2.463374 2.412168 12 H 3.463534 3.999311 2.464214 2.594237 2.557384 13 H 2.743548 2.857192 2.408575 2.551180 3.111941 14 C 2.683824 3.192249 3.156496 4.037779 3.424754 15 H 2.779671 2.908090 3.458590 4.171005 4.003886 16 H 3.482673 4.035870 4.038271 4.995718 4.132103 6 7 8 9 10 6 C 0.000000 7 H 1.073992 0.000000 8 H 1.075276 1.804429 0.000000 9 C 2.690188 2.791638 3.485733 0.000000 10 H 3.205244 2.929238 4.045407 1.075688 0.000000 11 C 3.160864 3.465934 4.040551 1.384139 2.119554 12 H 4.042035 4.179114 4.998025 2.135744 2.452596 13 H 3.426669 4.008311 4.132009 2.124357 3.059028 14 C 2.041501 2.414562 2.468314 1.391052 2.125422 15 H 2.409836 3.123970 2.557283 2.125759 3.058691 16 H 2.471003 2.565702 2.637318 2.134966 2.448945 11 12 13 14 15 11 C 0.000000 12 H 1.073293 0.000000 13 H 1.073119 1.804107 0.000000 14 C 2.404957 3.378339 2.682777 0.000000 15 H 2.685927 3.740043 2.517230 1.074038 0.000000 16 H 3.373830 4.259523 3.736993 1.075341 1.804095 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407008 0.025924 -0.293164 2 1 0 -1.766045 0.039691 -1.307107 3 6 0 -0.975000 1.212286 0.270444 4 1 0 -1.255408 2.149550 -0.173071 5 1 0 -0.797141 1.254760 1.327925 6 6 0 -1.008700 -1.190316 0.250257 7 1 0 -0.869963 -1.258763 1.313048 8 1 0 -1.332454 -2.105775 -0.211627 9 6 0 1.410612 -0.014577 0.291176 10 1 0 1.780355 -0.011321 1.301317 11 6 0 1.009756 1.186164 -0.268625 12 1 0 1.315522 2.115732 0.172246 13 1 0 0.828991 1.235099 -1.325277 14 6 0 0.970525 -1.218396 -0.249348 15 1 0 0.824295 -1.282089 -1.311477 16 1 0 1.270740 -2.143392 0.209576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6001254 3.9936837 2.4692905 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5695900496 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\chair_ts_guess_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.000096 -0.007467 0.010637 Ang= -1.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.618968159 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001039802 0.002159770 0.000281658 2 1 0.000071323 0.000949563 0.000141660 3 6 -0.001992516 -0.001139497 -0.000280460 4 1 -0.000472532 0.001284182 -0.000202694 5 1 -0.000024987 0.001203555 -0.000221026 6 6 -0.000409629 -0.006371790 -0.001061611 7 1 0.000020891 0.000214078 0.000548975 8 1 -0.000087433 0.000432383 0.000267168 9 6 -0.001337848 -0.001165171 -0.001583833 10 1 -0.000063593 -0.000650295 -0.000142782 11 6 0.001533828 0.000763197 0.001967482 12 1 0.001177167 -0.001163246 -0.001188726 13 1 -0.000116022 -0.000981417 -0.000712893 14 6 0.000474946 0.005468805 0.001819982 15 1 0.000064142 -0.000591391 0.000382840 16 1 0.000122461 -0.000412725 -0.000015740 ------------------------------------------------------------------- Cartesian Forces: Max 0.006371790 RMS 0.001518612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002990233 RMS 0.000443850 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07054 0.00884 0.01072 0.01235 0.01385 Eigenvalues --- 0.01507 0.01621 0.01719 0.01854 0.02081 Eigenvalues --- 0.02239 0.02298 0.02736 0.02883 0.03152 Eigenvalues --- 0.04408 0.05407 0.05520 0.05768 0.06006 Eigenvalues --- 0.06171 0.06576 0.07347 0.07634 0.08397 Eigenvalues --- 0.08715 0.09345 0.10149 0.29660 0.33375 Eigenvalues --- 0.36735 0.38822 0.39093 0.39276 0.39685 Eigenvalues --- 0.39807 0.39864 0.39988 0.40181 0.40420 Eigenvalues --- 0.41085 0.48619 Eigenvectors required to have negative eigenvalues: R12 R7 D54 R8 D51 1 -0.49791 0.39502 -0.21445 0.18167 -0.17400 D48 R15 R3 D5 D17 1 -0.16438 0.15784 0.15439 -0.14761 -0.14759 RFO step: Lambda0=1.370183361D-04 Lambda=-6.76636045D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01218731 RMS(Int)= 0.00027318 Iteration 2 RMS(Cart)= 0.00019046 RMS(Int)= 0.00019349 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00019349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03282 -0.00007 0.00000 0.00032 0.00032 2.03314 R2 2.61284 0.00049 0.00000 0.01201 0.01212 2.62496 R3 2.62746 0.00120 0.00000 0.00032 0.00036 2.62783 R4 5.43837 -0.00011 0.00000 0.01386 0.01363 5.45200 R5 2.02985 0.00045 0.00000 0.00261 0.00263 2.03248 R6 2.02801 0.00021 0.00000 0.00106 0.00106 2.02907 R7 3.88684 0.00038 0.00000 -0.04663 -0.04686 3.83998 R8 4.65669 0.00063 0.00000 0.01841 0.01841 4.67510 R9 4.90240 0.00116 0.00000 0.09265 0.09271 4.99511 R10 2.02955 0.00011 0.00000 0.00061 0.00061 2.03016 R11 2.03198 0.00023 0.00000 0.00118 0.00118 2.03315 R12 3.85788 -0.00299 0.00000 -0.01773 -0.01751 3.84037 R13 2.03276 -0.00006 0.00000 0.00046 0.00046 2.03322 R14 2.61564 -0.00056 0.00000 0.00635 0.00649 2.62214 R15 2.62871 0.00080 0.00000 -0.00494 -0.00490 2.62381 R16 2.02823 0.00073 0.00000 0.00263 0.00267 2.03090 R17 2.02790 0.00031 0.00000 0.00132 0.00132 2.02922 R18 2.02964 0.00008 0.00000 0.00070 0.00070 2.03033 R19 2.03210 0.00020 0.00000 0.00118 0.00118 2.03328 A1 2.06863 -0.00001 0.00000 -0.00197 -0.00180 2.06683 A2 2.06599 -0.00011 0.00000 -0.00144 -0.00134 2.06465 A3 2.11571 0.00022 0.00000 0.01867 0.01858 2.13428 A4 2.09640 0.00003 0.00000 0.00062 0.00026 2.09666 A5 1.18467 0.00012 0.00000 -0.00875 -0.00880 1.17587 A6 1.18948 -0.00046 0.00000 -0.01007 -0.00996 1.17952 A7 2.09303 0.00021 0.00000 -0.01111 -0.01204 2.08098 A8 2.07991 -0.00008 0.00000 -0.00729 -0.00758 2.07234 A9 1.75561 -0.00020 0.00000 0.02044 0.02045 1.77606 A10 2.20032 -0.00009 0.00000 0.01661 0.01615 2.21646 A11 1.99939 -0.00030 0.00000 -0.00964 -0.01018 1.98921 A12 1.72619 0.00041 0.00000 0.03195 0.03216 1.75835 A13 1.66979 0.00015 0.00000 0.00409 0.00403 1.67382 A14 1.44114 0.00010 0.00000 -0.00273 -0.00241 1.43873 A15 2.07090 -0.00009 0.00000 0.00535 0.00535 2.07625 A16 2.08357 -0.00004 0.00000 -0.00509 -0.00511 2.07846 A17 1.76615 0.00049 0.00000 0.01363 0.01354 1.77970 A18 1.99293 -0.00011 0.00000 -0.00589 -0.00590 1.98703 A19 1.68712 -0.00008 0.00000 -0.00598 -0.00601 1.68111 A20 1.74678 0.00001 0.00000 0.00207 0.00213 1.74890 A21 2.12606 0.00020 0.00000 0.01031 0.01026 2.13632 A22 1.18330 0.00016 0.00000 -0.00189 -0.00193 1.18137 A23 1.18482 -0.00031 0.00000 0.00003 0.00007 1.18488 A24 2.06771 -0.00005 0.00000 -0.00503 -0.00491 2.06280 A25 2.06719 -0.00021 0.00000 -0.00497 -0.00494 2.06225 A26 2.09666 0.00020 0.00000 0.00984 0.00966 2.10632 A27 1.75634 0.00015 0.00000 0.01360 0.01349 1.76982 A28 1.66588 0.00016 0.00000 0.00792 0.00788 1.67376 A29 2.09751 0.00023 0.00000 -0.01423 -0.01492 2.08259 A30 2.07896 -0.00015 0.00000 -0.00606 -0.00640 2.07256 A31 1.99649 -0.00021 0.00000 -0.00757 -0.00835 1.98814 A32 1.23903 0.00008 0.00000 -0.03554 -0.03569 1.20334 A33 1.77187 0.00045 0.00000 0.00231 0.00224 1.77411 A34 1.68186 0.00001 0.00000 0.00041 0.00042 1.68227 A35 1.74981 -0.00002 0.00000 0.00342 0.00346 1.75326 A36 2.06992 -0.00007 0.00000 0.00619 0.00618 2.07610 A37 2.08318 -0.00006 0.00000 -0.00306 -0.00304 2.08014 A38 1.99220 -0.00012 0.00000 -0.00654 -0.00655 1.98565 D1 0.30800 -0.00010 0.00000 0.02235 0.02213 0.33013 D2 2.93482 -0.00056 0.00000 -0.04080 -0.04060 2.89422 D3 -1.55626 -0.00054 0.00000 -0.02570 -0.02576 -1.58202 D4 -1.55227 -0.00056 0.00000 -0.03884 -0.03889 -1.59115 D5 3.10283 -0.00042 0.00000 0.01307 0.01278 3.11561 D6 -0.55352 -0.00088 0.00000 -0.05008 -0.04995 -0.60348 D7 1.23858 -0.00086 0.00000 -0.03497 -0.03512 1.20347 D8 1.24257 -0.00089 0.00000 -0.04811 -0.04824 1.19433 D9 2.30772 0.00021 0.00000 0.04071 0.04037 2.34809 D10 -1.34864 -0.00025 0.00000 -0.02245 -0.02236 -1.37099 D11 0.44347 -0.00023 0.00000 -0.00734 -0.00752 0.43595 D12 0.44745 -0.00025 0.00000 -0.02048 -0.02064 0.42681 D13 -2.89521 0.00015 0.00000 0.02236 0.02233 -2.87288 D14 -0.32076 -0.00034 0.00000 0.00981 0.00980 -0.31096 D15 1.57177 -0.00002 0.00000 0.01929 0.01925 1.59102 D16 0.59262 0.00045 0.00000 0.03172 0.03176 0.62438 D17 -3.11611 -0.00004 0.00000 0.01917 0.01923 -3.09688 D18 -1.22358 0.00028 0.00000 0.02866 0.02868 -1.19490 D19 1.38576 0.00006 0.00000 0.00468 0.00468 1.39045 D20 -2.32297 -0.00043 0.00000 -0.00787 -0.00785 -2.33082 D21 -0.43044 -0.00011 0.00000 0.00162 0.00160 -0.42884 D22 3.12286 0.00016 0.00000 0.01077 0.01077 3.13363 D23 1.19158 0.00017 0.00000 0.01982 0.01974 1.21131 D24 -1.22888 -0.00029 0.00000 0.00278 0.00284 -1.22605 D25 1.18770 0.00016 0.00000 0.02123 0.02123 1.20893 D26 -0.74359 0.00018 0.00000 0.03028 0.03019 -0.71339 D27 3.11914 -0.00029 0.00000 0.01325 0.01329 3.13243 D28 -1.22591 -0.00024 0.00000 0.00036 0.00034 -1.22556 D29 3.12599 -0.00023 0.00000 0.00941 0.00931 3.13530 D30 0.70553 -0.00069 0.00000 -0.00763 -0.00759 0.69794 D31 -0.99888 0.00032 0.00000 0.02539 0.02561 -0.97327 D32 1.11318 0.00025 0.00000 0.02431 0.02432 1.13750 D33 3.13958 0.00003 0.00000 0.02056 0.02049 -3.12311 D34 -1.03154 -0.00005 0.00000 0.01948 0.01920 -1.01234 D35 1.11509 0.00023 0.00000 0.02360 0.02371 1.13881 D36 -3.05603 0.00015 0.00000 0.02253 0.02242 -3.03361 D37 -0.80828 0.00031 0.00000 0.00513 0.00555 -0.80272 D38 0.95746 -0.00025 0.00000 -0.00379 -0.00384 0.95361 D39 -1.15348 -0.00029 0.00000 -0.01101 -0.01104 -1.16452 D40 3.10505 -0.00017 0.00000 -0.00504 -0.00508 3.09997 D41 -1.15465 -0.00025 0.00000 -0.01109 -0.01110 -1.16576 D42 3.01759 -0.00029 0.00000 -0.01831 -0.01830 2.99929 D43 0.99294 -0.00017 0.00000 -0.01235 -0.01234 0.98060 D44 3.10243 -0.00012 0.00000 -0.00390 -0.00391 3.09852 D45 0.99149 -0.00016 0.00000 -0.01112 -0.01110 0.98038 D46 -1.03317 -0.00003 0.00000 -0.00516 -0.00514 -1.03831 D47 0.44329 -0.00001 0.00000 -0.00823 -0.00849 0.43479 D48 2.31150 0.00009 0.00000 0.03840 0.03818 2.34968 D49 -1.34432 -0.00025 0.00000 -0.02405 -0.02402 -1.36833 D50 -1.56800 -0.00031 0.00000 -0.02035 -0.02051 -1.58851 D51 0.30021 -0.00022 0.00000 0.02629 0.02616 0.32637 D52 2.92758 -0.00056 0.00000 -0.03616 -0.03604 2.89155 D53 1.22883 -0.00055 0.00000 -0.02189 -0.02217 1.20666 D54 3.09704 -0.00045 0.00000 0.02474 0.02450 3.12155 D55 -0.55877 -0.00079 0.00000 -0.03771 -0.03769 -0.59646 D56 -0.43161 -0.00015 0.00000 0.00359 0.00361 -0.42800 D57 1.38149 0.00011 0.00000 0.00763 0.00764 1.38914 D58 -2.33146 -0.00040 0.00000 -0.00086 -0.00084 -2.33229 D59 1.58039 -0.00001 0.00000 0.01646 0.01641 1.59681 D60 -2.88968 0.00025 0.00000 0.02050 0.02044 -2.86924 D61 -0.31945 -0.00026 0.00000 0.01201 0.01196 -0.30749 D62 -1.21654 0.00020 0.00000 0.01802 0.01806 -1.19848 D63 0.59657 0.00046 0.00000 0.02206 0.02209 0.61866 D64 -3.11638 -0.00005 0.00000 0.01356 0.01361 -3.10277 D65 -2.25388 -0.00012 0.00000 -0.03583 -0.03544 -2.28932 D66 1.37906 0.00020 0.00000 0.02330 0.02324 1.40230 Item Value Threshold Converged? Maximum Force 0.002990 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.055286 0.001800 NO RMS Displacement 0.012152 0.001200 NO Predicted change in Energy=-2.857711D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.802657 -0.782808 0.138944 2 1 0 -2.877770 -0.770549 0.177958 3 6 0 -1.184837 -0.676577 -1.100621 4 1 0 -1.741882 -0.285250 -1.933303 5 1 0 -0.134371 -0.457191 -1.136742 6 6 0 -1.109815 -1.314895 1.220880 7 1 0 -0.058790 -1.113509 1.315455 8 1 0 -1.617552 -1.427906 2.162682 9 6 0 -0.313080 -3.151064 -0.565454 10 1 0 0.761773 -3.163521 -0.612020 11 6 0 -1.009896 -2.626584 -1.644682 12 1 0 -0.515771 -2.531737 -2.594334 13 1 0 -2.064343 -2.815290 -1.719613 14 6 0 -0.916319 -3.264245 0.679981 15 1 0 -1.961704 -3.506884 0.731405 16 1 0 -0.342460 -3.640749 1.508611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075890 0.000000 3 C 1.389067 2.123586 0.000000 4 H 2.132010 2.446054 1.075544 0.000000 5 H 2.125225 3.058246 1.073738 1.802267 0.000000 6 C 1.390587 2.123597 2.408827 3.377654 2.691752 7 H 2.129464 3.059112 2.701169 3.751432 2.539633 8 H 2.132119 2.441188 3.376520 4.254200 3.745439 9 C 2.885075 3.577311 2.677583 3.482151 2.759576 10 H 3.578833 4.426811 3.195765 4.037143 2.898730 11 C 2.685015 3.202474 2.032027 2.470010 2.393912 12 H 3.490794 4.045544 2.473954 2.643296 2.563939 13 H 2.766532 2.905754 2.393904 2.559443 3.102445 14 C 2.689954 3.212140 3.152566 4.047866 3.433872 15 H 2.792292 2.938199 3.459838 4.186635 4.016186 16 H 3.489411 4.054193 4.037822 5.006448 4.144422 6 7 8 9 10 6 C 0.000000 7 H 1.074316 0.000000 8 H 1.075899 1.801770 0.000000 9 C 2.682778 2.784621 3.480467 0.000000 10 H 3.206210 2.931046 4.046297 1.075933 0.000000 11 C 3.153088 3.457805 4.037586 1.387575 2.119789 12 H 4.048389 4.184095 5.006153 2.130963 2.441484 13 H 3.436395 4.016210 4.146888 2.124088 3.055317 14 C 2.032235 2.401010 2.462169 1.388458 2.120236 15 H 2.402107 3.112947 2.547380 2.127537 3.056144 16 H 2.466013 2.550434 2.636350 2.131291 2.438062 11 12 13 14 15 11 C 0.000000 12 H 1.074707 0.000000 13 H 1.073817 1.801004 0.000000 14 C 2.412349 3.379075 2.697698 0.000000 15 H 2.706780 3.755286 2.548789 1.074406 0.000000 16 H 3.378943 4.253716 3.750692 1.075963 1.801089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417655 0.003858 -0.281956 2 1 0 -1.804158 0.007481 -1.286019 3 6 0 -0.979779 1.204539 0.262228 4 1 0 -1.304943 2.130354 -0.178149 5 1 0 -0.811693 1.260487 1.321252 6 6 0 -0.984329 -1.204266 0.253206 7 1 0 -0.833949 -1.279040 1.314313 8 1 0 -1.300860 -2.123745 -0.207148 9 6 0 1.412161 0.001310 0.279998 10 1 0 1.800728 0.004919 1.283310 11 6 0 0.983650 1.204946 -0.261302 12 1 0 1.314019 2.127647 0.179689 13 1 0 0.815518 1.264279 -1.320213 14 6 0 0.983983 -1.207387 -0.252478 15 1 0 0.834632 -1.284430 -1.313660 16 1 0 1.302525 -2.125956 0.208454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5934669 4.0068596 2.4641933 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5249148287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\chair_ts_guess_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000089 -0.002465 -0.006817 Ang= 0.83 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619243576 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002024303 -0.001612578 0.000313952 2 1 0.000182807 0.000354556 -0.000042748 3 6 -0.000158730 -0.000040535 0.000199629 4 1 -0.000179388 -0.000382975 -0.000331549 5 1 0.000074569 0.000798805 -0.000156755 6 6 -0.001135459 -0.000944935 -0.000332422 7 1 -0.000161308 -0.000053853 -0.000221332 8 1 -0.000006483 0.000297333 0.000078207 9 6 0.000873093 -0.000793380 -0.000016019 10 1 0.000000302 -0.000165054 -0.000087027 11 6 -0.001713345 0.000471754 0.001180564 12 1 0.000690045 0.000806174 -0.000407677 13 1 -0.000147887 -0.000581879 -0.000485814 14 6 -0.000631905 0.001502244 0.000677194 15 1 0.000079911 0.000299128 -0.000142800 16 1 0.000209475 0.000045194 -0.000225402 ------------------------------------------------------------------- Cartesian Forces: Max 0.002024303 RMS 0.000671466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000979746 RMS 0.000258597 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06918 0.00629 0.01077 0.01161 0.01379 Eigenvalues --- 0.01457 0.01561 0.01831 0.01859 0.02068 Eigenvalues --- 0.02237 0.02373 0.02775 0.02910 0.03150 Eigenvalues --- 0.04411 0.05336 0.05457 0.05721 0.05990 Eigenvalues --- 0.06166 0.06531 0.07325 0.07590 0.08349 Eigenvalues --- 0.08630 0.09331 0.10120 0.29592 0.33246 Eigenvalues --- 0.36543 0.38799 0.39092 0.39251 0.39685 Eigenvalues --- 0.39803 0.39862 0.39987 0.40175 0.40420 Eigenvalues --- 0.41076 0.48529 Eigenvectors required to have negative eigenvalues: R12 R7 D54 R8 D51 1 -0.50234 0.39461 -0.20854 0.19082 -0.16953 R3 D48 R15 R14 D14 1 0.15923 -0.15793 0.15720 -0.15019 -0.14668 RFO step: Lambda0=7.133516136D-06 Lambda=-2.38403564D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01184242 RMS(Int)= 0.00019753 Iteration 2 RMS(Cart)= 0.00018616 RMS(Int)= 0.00008727 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03314 -0.00018 0.00000 0.00057 0.00057 2.03371 R2 2.62496 -0.00021 0.00000 -0.00395 -0.00399 2.62097 R3 2.62783 -0.00098 0.00000 -0.01115 -0.01118 2.61665 R4 5.45200 -0.00054 0.00000 -0.00392 -0.00371 5.44829 R5 2.03248 0.00027 0.00000 0.00081 0.00084 2.03332 R6 2.02907 0.00024 0.00000 0.00108 0.00108 2.03015 R7 3.83998 -0.00016 0.00000 -0.02774 -0.02792 3.81206 R8 4.67510 -0.00010 0.00000 -0.01799 -0.01800 4.65709 R9 4.99511 -0.00016 0.00000 0.02095 0.02096 5.01607 R10 2.03016 -0.00019 0.00000 -0.00026 -0.00026 2.02990 R11 2.03315 0.00004 0.00000 0.00038 0.00038 2.03354 R12 3.84037 -0.00089 0.00000 -0.00916 -0.00924 3.83113 R13 2.03322 0.00001 0.00000 -0.00037 -0.00037 2.03285 R14 2.62214 0.00058 0.00000 0.01271 0.01273 2.63487 R15 2.62381 0.00027 0.00000 0.00569 0.00568 2.62948 R16 2.03090 0.00091 0.00000 0.00509 0.00508 2.03598 R17 2.02922 0.00028 0.00000 0.00081 0.00081 2.03003 R18 2.03033 -0.00015 0.00000 -0.00071 -0.00071 2.02962 R19 2.03328 -0.00008 0.00000 0.00003 0.00003 2.03331 A1 2.06683 -0.00033 0.00000 -0.00948 -0.00949 2.05734 A2 2.06465 -0.00032 0.00000 -0.00926 -0.00934 2.05531 A3 2.13428 -0.00010 0.00000 0.00338 0.00343 2.13772 A4 2.09666 0.00071 0.00000 0.02485 0.02475 2.12141 A5 1.17587 0.00038 0.00000 0.01170 0.01161 1.18748 A6 1.17952 0.00026 0.00000 0.01290 0.01289 1.19240 A7 2.08098 0.00012 0.00000 -0.01059 -0.01059 2.07040 A8 2.07234 0.00004 0.00000 0.00194 0.00185 2.07419 A9 1.77606 -0.00035 0.00000 -0.00662 -0.00657 1.76949 A10 2.21646 -0.00011 0.00000 -0.00402 -0.00407 2.21239 A11 1.98921 -0.00017 0.00000 -0.00348 -0.00366 1.98555 A12 1.75835 -0.00004 0.00000 0.01157 0.01151 1.76987 A13 1.67382 0.00042 0.00000 0.01837 0.01832 1.69213 A14 1.43873 0.00014 0.00000 0.00643 0.00647 1.44521 A15 2.07625 -0.00011 0.00000 0.00373 0.00366 2.07991 A16 2.07846 0.00001 0.00000 -0.00132 -0.00127 2.07719 A17 1.77970 -0.00008 0.00000 -0.01322 -0.01315 1.76655 A18 1.98703 0.00005 0.00000 -0.00041 -0.00042 1.98661 A19 1.68111 0.00003 0.00000 -0.00006 -0.00006 1.68105 A20 1.74890 0.00015 0.00000 0.01045 0.01039 1.75929 A21 2.13632 0.00012 0.00000 0.00954 0.00948 2.14580 A22 1.18137 -0.00021 0.00000 -0.01434 -0.01437 1.16701 A23 1.18488 -0.00044 0.00000 -0.01468 -0.01470 1.17018 A24 2.06280 0.00030 0.00000 0.00529 0.00532 2.06812 A25 2.06225 0.00027 0.00000 0.00411 0.00411 2.06636 A26 2.10632 -0.00066 0.00000 -0.01576 -0.01599 2.09033 A27 1.76982 0.00012 0.00000 0.02158 0.02168 1.79150 A28 1.67376 0.00023 0.00000 0.01232 0.01229 1.68605 A29 2.08259 -0.00013 0.00000 -0.01196 -0.01209 2.07050 A30 2.07256 -0.00001 0.00000 -0.00384 -0.00428 2.06828 A31 1.98814 0.00012 0.00000 -0.00432 -0.00454 1.98360 A32 1.20334 0.00003 0.00000 -0.01233 -0.01244 1.19089 A33 1.77411 0.00035 0.00000 0.01702 0.01713 1.79124 A34 1.68227 -0.00026 0.00000 -0.01099 -0.01102 1.67125 A35 1.75326 -0.00004 0.00000 0.00090 0.00087 1.75414 A36 2.07610 -0.00005 0.00000 0.00086 0.00085 2.07695 A37 2.08014 -0.00019 0.00000 -0.00680 -0.00683 2.07331 A38 1.98565 0.00020 0.00000 0.00171 0.00170 1.98735 D1 0.33013 -0.00027 0.00000 -0.01180 -0.01180 0.31832 D2 2.89422 -0.00034 0.00000 -0.03554 -0.03550 2.85872 D3 -1.58202 -0.00004 0.00000 -0.01705 -0.01706 -1.59908 D4 -1.59115 -0.00017 0.00000 -0.02742 -0.02745 -1.61860 D5 3.11561 -0.00013 0.00000 0.00520 0.00525 3.12086 D6 -0.60348 -0.00019 0.00000 -0.01855 -0.01846 -0.62193 D7 1.20347 0.00010 0.00000 -0.00005 -0.00002 1.20345 D8 1.19433 -0.00003 0.00000 -0.01043 -0.01040 1.18393 D9 2.34809 -0.00017 0.00000 -0.00129 -0.00140 2.34669 D10 -1.37099 -0.00024 0.00000 -0.02503 -0.02510 -1.39610 D11 0.43595 0.00006 0.00000 -0.00654 -0.00666 0.42928 D12 0.42681 -0.00007 0.00000 -0.01691 -0.01705 0.40976 D13 -2.87288 0.00000 0.00000 0.00726 0.00725 -2.86563 D14 -0.31096 -0.00008 0.00000 0.01083 0.01080 -0.30016 D15 1.59102 0.00005 0.00000 0.01425 0.01424 1.60527 D16 0.62438 -0.00014 0.00000 -0.00966 -0.00974 0.61464 D17 -3.09688 -0.00023 0.00000 -0.00609 -0.00619 -3.10307 D18 -1.19490 -0.00009 0.00000 -0.00266 -0.00274 -1.19764 D19 1.39045 -0.00005 0.00000 -0.00362 -0.00356 1.38689 D20 -2.33082 -0.00013 0.00000 -0.00005 0.00000 -2.33083 D21 -0.42884 0.00001 0.00000 0.00337 0.00344 -0.42540 D22 3.13363 0.00003 0.00000 0.00714 0.00714 3.14078 D23 1.21131 -0.00019 0.00000 0.01028 0.01034 1.22166 D24 -1.22605 0.00010 0.00000 0.00244 0.00233 -1.22372 D25 1.20893 0.00020 0.00000 0.01318 0.01315 1.22208 D26 -0.71339 -0.00002 0.00000 0.01631 0.01635 -0.69704 D27 3.13243 0.00027 0.00000 0.00847 0.00833 3.14076 D28 -1.22556 -0.00020 0.00000 0.00205 0.00204 -1.22352 D29 3.13530 -0.00042 0.00000 0.00518 0.00524 3.14054 D30 0.69794 -0.00013 0.00000 -0.00265 -0.00278 0.69516 D31 -0.97327 0.00003 0.00000 0.01524 0.01529 -0.95798 D32 1.13750 0.00011 0.00000 0.02008 0.02020 1.15770 D33 -3.12311 0.00004 0.00000 0.02481 0.02490 -3.09821 D34 -1.01234 0.00012 0.00000 0.02965 0.02981 -0.98253 D35 1.13881 0.00011 0.00000 0.02125 0.02119 1.16000 D36 -3.03361 0.00020 0.00000 0.02609 0.02610 -3.00751 D37 -0.80272 -0.00021 0.00000 -0.01642 -0.01628 -0.81900 D38 0.95361 -0.00005 0.00000 -0.00202 -0.00209 0.95152 D39 -1.16452 -0.00001 0.00000 -0.00389 -0.00388 -1.16840 D40 3.09997 -0.00015 0.00000 -0.00302 -0.00301 3.09696 D41 -1.16576 0.00008 0.00000 -0.00250 -0.00257 -1.16833 D42 2.99929 0.00012 0.00000 -0.00437 -0.00436 2.99493 D43 0.98060 -0.00002 0.00000 -0.00350 -0.00349 0.97711 D44 3.09852 -0.00001 0.00000 -0.00424 -0.00432 3.09419 D45 0.98038 0.00003 0.00000 -0.00611 -0.00611 0.97427 D46 -1.03831 -0.00011 0.00000 -0.00524 -0.00524 -1.04355 D47 0.43479 0.00008 0.00000 -0.00181 -0.00188 0.43292 D48 2.34968 -0.00027 0.00000 0.01070 0.01055 2.36023 D49 -1.36833 -0.00026 0.00000 -0.02836 -0.02838 -1.39672 D50 -1.58851 0.00008 0.00000 -0.00607 -0.00606 -1.59457 D51 0.32637 -0.00027 0.00000 0.00644 0.00637 0.33275 D52 2.89155 -0.00026 0.00000 -0.03262 -0.03256 2.85899 D53 1.20666 -0.00014 0.00000 -0.02569 -0.02557 1.18109 D54 3.12155 -0.00049 0.00000 -0.01318 -0.01314 3.10841 D55 -0.59646 -0.00048 0.00000 -0.05224 -0.05207 -0.64854 D56 -0.42800 0.00005 0.00000 -0.00174 -0.00170 -0.42970 D57 1.38914 -0.00006 0.00000 -0.00399 -0.00390 1.38523 D58 -2.33229 -0.00005 0.00000 -0.01131 -0.01124 -2.34353 D59 1.59681 -0.00003 0.00000 0.00261 0.00259 1.59940 D60 -2.86924 -0.00015 0.00000 0.00036 0.00039 -2.86885 D61 -0.30749 -0.00014 0.00000 -0.00696 -0.00694 -0.31443 D62 -1.19848 0.00018 0.00000 0.02200 0.02185 -1.17663 D63 0.61866 0.00007 0.00000 0.01975 0.01965 0.63831 D64 -3.10277 0.00008 0.00000 0.01243 0.01231 -3.09046 D65 -2.28932 -0.00001 0.00000 -0.02965 -0.02954 -2.31885 D66 1.40230 0.00002 0.00000 0.00731 0.00736 1.40966 Item Value Threshold Converged? Maximum Force 0.000980 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.053525 0.001800 NO RMS Displacement 0.011818 0.001200 NO Predicted change in Energy=-1.185936D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.789128 -0.794893 0.138188 2 1 0 -2.864296 -0.776787 0.181532 3 6 0 -1.188246 -0.679877 -1.106544 4 1 0 -1.767010 -0.286717 -1.923982 5 1 0 -0.144026 -0.432505 -1.157063 6 6 0 -1.108473 -1.315312 1.225935 7 1 0 -0.057557 -1.118335 1.329043 8 1 0 -1.625328 -1.419233 2.164048 9 6 0 -0.307674 -3.165561 -0.567191 10 1 0 0.766745 -3.191845 -0.613522 11 6 0 -1.006575 -2.616410 -1.641472 12 1 0 -0.505389 -2.524896 -2.590798 13 1 0 -2.057859 -2.820093 -1.727017 14 6 0 -0.918676 -3.258382 0.679497 15 1 0 -1.966805 -3.487331 0.729939 16 1 0 -0.349179 -3.640580 1.508552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076194 0.000000 3 C 1.386955 2.116051 0.000000 4 H 2.123976 2.424333 1.075986 0.000000 5 H 2.124938 3.051268 1.074310 1.800971 0.000000 6 C 1.384673 2.112747 2.418801 3.378409 2.718121 7 H 2.126285 3.051430 2.720807 3.767757 2.580419 8 H 2.126203 2.424490 3.381488 4.244367 3.767979 9 C 2.883111 3.578148 2.691641 3.501183 2.800771 10 H 3.583704 4.432728 3.221032 4.071485 2.956163 11 C 2.664115 3.187269 2.017254 2.466889 2.397516 12 H 3.476817 4.038086 2.464427 2.654388 2.562084 13 H 2.766341 2.909982 2.392016 2.557613 3.112584 14 C 2.668236 3.192448 3.148222 4.040862 3.458123 15 H 2.762419 2.907454 3.443925 4.162588 4.026817 16 H 3.471208 4.035853 4.038381 5.004091 4.176043 6 7 8 9 10 6 C 0.000000 7 H 1.074177 0.000000 8 H 1.076102 1.801577 0.000000 9 C 2.698148 2.801677 3.499363 0.000000 10 H 3.228223 2.958459 4.071739 1.075739 0.000000 11 C 3.150439 3.459600 4.037088 1.394313 2.128960 12 H 4.048981 4.188570 5.008524 2.131789 2.443924 13 H 3.447553 4.029478 4.158110 2.127837 3.058833 14 C 2.027348 2.396506 2.466925 1.391463 2.125316 15 H 2.387554 3.101015 2.539745 2.130446 3.060146 16 H 2.462372 2.545386 2.644355 2.129806 2.439230 11 12 13 14 15 11 C 0.000000 12 H 1.077395 0.000000 13 H 1.074246 1.800951 0.000000 14 C 2.409721 3.376927 2.698360 0.000000 15 H 2.702617 3.753573 2.547573 1.074028 0.000000 16 H 3.376943 4.251331 3.749892 1.075980 1.801787 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404201 0.015624 -0.273275 2 1 0 -1.798086 0.020571 -1.274786 3 6 0 -0.965834 1.219845 0.257131 4 1 0 -1.295136 2.135597 -0.201895 5 1 0 -0.819570 1.295910 1.318716 6 6 0 -0.998933 -1.198727 0.254387 7 1 0 -0.846667 -1.284363 1.314263 8 1 0 -1.335568 -2.108567 -0.211300 9 6 0 1.425663 -0.015171 0.277410 10 1 0 1.827466 -0.019465 1.275282 11 6 0 0.984666 1.194842 -0.256912 12 1 0 1.330180 2.112652 0.189211 13 1 0 0.833550 1.261775 -1.318367 14 6 0 0.963338 -1.214784 -0.254902 15 1 0 0.799177 -1.285562 -1.313948 16 1 0 1.276467 -2.138327 0.199796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5892750 4.0218465 2.4647148 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5966667412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\chair_ts_guess_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000011 -0.000719 0.005076 Ang= -0.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. 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) = -231.619141904 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004746831 0.002623599 0.002988546 2 1 -0.000144418 -0.000222790 -0.000251469 3 6 0.002924977 -0.002082186 -0.002045408 4 1 0.000137369 -0.000849222 -0.000525710 5 1 0.000242926 -0.000372917 -0.000154828 6 6 0.002397052 0.000229545 0.000048703 7 1 0.000120878 -0.000203224 -0.000304607 8 1 -0.000017531 -0.000405167 -0.000301863 9 6 -0.004239186 0.004173855 0.002792304 10 1 -0.000217261 0.000081325 -0.000109822 11 6 0.002005223 -0.000831927 -0.000822559 12 1 -0.000633418 0.000621268 0.000609381 13 1 -0.000148034 0.000357921 -0.000083141 14 6 0.002530359 -0.002960698 -0.002031754 15 1 0.000094005 -0.000114375 -0.000191575 16 1 -0.000306110 -0.000045007 0.000383804 ------------------------------------------------------------------- Cartesian Forces: Max 0.004746831 RMS 0.001661808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003041821 RMS 0.000658486 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07312 -0.00728 0.01099 0.01133 0.01426 Eigenvalues --- 0.01501 0.01617 0.01855 0.01931 0.02232 Eigenvalues --- 0.02273 0.02374 0.02889 0.03143 0.03672 Eigenvalues --- 0.04429 0.05300 0.05446 0.05941 0.05998 Eigenvalues --- 0.06240 0.06707 0.07309 0.07570 0.08334 Eigenvalues --- 0.08799 0.10094 0.10688 0.29573 0.33367 Eigenvalues --- 0.36466 0.38801 0.39091 0.39250 0.39685 Eigenvalues --- 0.39805 0.39861 0.39987 0.40197 0.40420 Eigenvalues --- 0.41266 0.48507 Eigenvectors required to have negative eigenvalues: R12 R7 D54 R8 D51 1 -0.47550 0.42309 -0.19706 0.19646 -0.17036 D48 R15 D65 R3 R2 1 -0.16666 0.16088 0.15933 0.15378 -0.15355 RFO step: Lambda0=4.699121381D-05 Lambda=-7.45891464D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.05082502 RMS(Int)= 0.00296751 Iteration 2 RMS(Cart)= 0.00266588 RMS(Int)= 0.00095143 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00095143 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03371 0.00013 0.00000 -0.00035 -0.00035 2.03336 R2 2.62097 0.00304 0.00000 0.03548 0.03517 2.65614 R3 2.61665 0.00137 0.00000 0.04471 0.04522 2.66187 R4 5.44829 -0.00033 0.00000 -0.01768 -0.01620 5.43209 R5 2.03332 0.00042 0.00000 0.01103 0.01147 2.04479 R6 2.03015 0.00016 0.00000 0.00179 0.00179 2.03194 R7 3.81206 -0.00075 0.00000 -0.06007 -0.06165 3.75041 R8 4.65709 -0.00046 0.00000 -0.01651 -0.01823 4.63886 R9 5.01607 -0.00080 0.00000 0.10664 0.10728 5.12334 R10 2.02990 0.00005 0.00000 -0.00142 -0.00142 2.02848 R11 2.03354 -0.00022 0.00000 0.00045 0.00045 2.03399 R12 3.83113 0.00078 0.00000 -0.09981 -0.10002 3.73112 R13 2.03285 -0.00021 0.00000 0.00251 0.00251 2.03536 R14 2.63487 -0.00118 0.00000 -0.03484 -0.03470 2.60017 R15 2.62948 -0.00258 0.00000 -0.01971 -0.01991 2.60957 R16 2.03598 -0.00034 0.00000 -0.00707 -0.00606 2.02992 R17 2.03003 0.00008 0.00000 0.00289 0.00289 2.03292 R18 2.02962 -0.00008 0.00000 0.00040 0.00040 2.03002 R19 2.03331 0.00015 0.00000 0.00202 0.00202 2.03533 A1 2.05734 0.00086 0.00000 0.01710 0.01813 2.07547 A2 2.05531 0.00114 0.00000 0.01961 0.02050 2.07581 A3 2.13772 0.00037 0.00000 0.06347 0.06237 2.20008 A4 2.12141 -0.00223 0.00000 -0.04504 -0.04720 2.07421 A5 1.18748 -0.00106 0.00000 -0.03149 -0.03249 1.15499 A6 1.19240 -0.00100 0.00000 -0.05615 -0.05538 1.13702 A7 2.07040 0.00004 0.00000 -0.03882 -0.03964 2.03075 A8 2.07419 -0.00007 0.00000 0.00638 0.00497 2.07916 A9 1.76949 0.00052 0.00000 0.05441 0.05540 1.82489 A10 2.21239 0.00046 0.00000 0.04957 0.04637 2.25876 A11 1.98555 0.00011 0.00000 -0.01166 -0.01233 1.97322 A12 1.76987 -0.00037 0.00000 0.00823 0.00825 1.77811 A13 1.69213 -0.00032 0.00000 0.01369 0.01237 1.70451 A14 1.44521 -0.00032 0.00000 -0.04101 -0.03938 1.40583 A15 2.07991 0.00006 0.00000 -0.00204 -0.00191 2.07800 A16 2.07719 -0.00017 0.00000 -0.02749 -0.02941 2.04778 A17 1.76655 0.00055 0.00000 0.06402 0.06451 1.83106 A18 1.98661 0.00019 0.00000 -0.00063 -0.00071 1.98590 A19 1.68105 -0.00047 0.00000 -0.03917 -0.03898 1.64207 A20 1.75929 -0.00026 0.00000 0.02762 0.02788 1.78717 A21 2.14580 -0.00042 0.00000 -0.00426 -0.00379 2.14201 A22 1.16701 0.00107 0.00000 0.03696 0.03665 1.20366 A23 1.17018 0.00122 0.00000 0.03296 0.03261 1.20280 A24 2.06812 -0.00114 0.00000 -0.03868 -0.03818 2.02995 A25 2.06636 -0.00089 0.00000 -0.04004 -0.03991 2.02645 A26 2.09033 0.00234 0.00000 0.08636 0.08557 2.17591 A27 1.79150 -0.00065 0.00000 -0.00927 -0.00995 1.78156 A28 1.68605 0.00030 0.00000 0.05777 0.05657 1.74262 A29 2.07050 0.00001 0.00000 -0.06537 -0.06450 2.00600 A30 2.06828 0.00021 0.00000 0.03109 0.03000 2.09828 A31 1.98360 -0.00014 0.00000 -0.00618 -0.00815 1.97545 A32 1.19089 -0.00014 0.00000 -0.06463 -0.06574 1.12516 A33 1.79124 -0.00085 0.00000 -0.02930 -0.02889 1.76235 A34 1.67125 0.00050 0.00000 0.01728 0.01679 1.68804 A35 1.75414 0.00016 0.00000 0.04686 0.04697 1.80110 A36 2.07695 -0.00001 0.00000 0.00565 0.00564 2.08259 A37 2.07331 0.00033 0.00000 -0.01136 -0.01107 2.06223 A38 1.98735 -0.00020 0.00000 -0.01248 -0.01321 1.97414 D1 0.31832 0.00013 0.00000 -0.04598 -0.04671 0.27161 D2 2.85872 0.00030 0.00000 -0.12793 -0.12740 2.73132 D3 -1.59908 0.00022 0.00000 -0.07552 -0.07480 -1.67388 D4 -1.61860 0.00011 0.00000 -0.14486 -0.14615 -1.76476 D5 3.12086 -0.00038 0.00000 -0.06954 -0.06952 3.05134 D6 -0.62193 -0.00021 0.00000 -0.15149 -0.15021 -0.77215 D7 1.20345 -0.00029 0.00000 -0.09908 -0.09761 1.10584 D8 1.18393 -0.00039 0.00000 -0.16843 -0.16897 1.01496 D9 2.34669 -0.00003 0.00000 0.01127 0.00909 2.35578 D10 -1.39610 0.00015 0.00000 -0.07068 -0.07160 -1.46770 D11 0.42928 0.00007 0.00000 -0.01826 -0.01900 0.41029 D12 0.40976 -0.00004 0.00000 -0.08761 -0.09035 0.31941 D13 -2.86563 -0.00026 0.00000 0.03292 0.03293 -2.83270 D14 -0.30016 -0.00005 0.00000 -0.02392 -0.02352 -0.32368 D15 1.60527 -0.00006 0.00000 0.04050 0.03999 1.64526 D16 0.61464 0.00030 0.00000 0.05690 0.05619 0.67083 D17 -3.10307 0.00051 0.00000 0.00006 -0.00026 -3.10333 D18 -1.19764 0.00050 0.00000 0.06448 0.06325 -1.13439 D19 1.38689 -0.00009 0.00000 -0.01423 -0.01367 1.37322 D20 -2.33083 0.00013 0.00000 -0.07107 -0.07012 -2.40095 D21 -0.42540 0.00011 0.00000 -0.00665 -0.00661 -0.43201 D22 3.14078 -0.00018 0.00000 0.02300 0.02318 -3.11922 D23 1.22166 0.00054 0.00000 0.04918 0.04865 1.27031 D24 -1.22372 -0.00051 0.00000 -0.00690 -0.00653 -1.23025 D25 1.22208 -0.00059 0.00000 0.03174 0.03231 1.25438 D26 -0.69704 0.00014 0.00000 0.05792 0.05777 -0.63927 D27 3.14076 -0.00092 0.00000 0.00183 0.00259 -3.13983 D28 -1.22352 0.00059 0.00000 0.00444 0.00328 -1.22024 D29 3.14054 0.00131 0.00000 0.03062 0.02875 -3.11390 D30 0.69516 0.00026 0.00000 -0.02546 -0.02643 0.66873 D31 -0.95798 0.00005 0.00000 0.06357 0.06404 -0.89394 D32 1.15770 0.00020 0.00000 0.11323 0.11302 1.27073 D33 -3.09821 -0.00005 0.00000 0.08260 0.08276 -3.01545 D34 -0.98253 0.00010 0.00000 0.13225 0.13174 -0.85079 D35 1.16000 0.00002 0.00000 0.08899 0.09010 1.25010 D36 -3.00751 0.00017 0.00000 0.13864 0.13908 -2.86842 D37 -0.81900 -0.00005 0.00000 -0.09804 -0.09670 -0.91570 D38 0.95152 0.00012 0.00000 -0.01398 -0.01488 0.93664 D39 -1.16840 0.00018 0.00000 -0.01808 -0.01865 -1.18706 D40 3.09696 0.00023 0.00000 -0.01893 -0.02005 3.07691 D41 -1.16833 0.00006 0.00000 -0.01615 -0.01614 -1.18447 D42 2.99493 0.00012 0.00000 -0.02025 -0.01991 2.97502 D43 0.97711 0.00017 0.00000 -0.02110 -0.02131 0.95580 D44 3.09419 0.00004 0.00000 -0.01105 -0.01039 3.08380 D45 0.97427 0.00010 0.00000 -0.01515 -0.01416 0.96011 D46 -1.04355 0.00015 0.00000 -0.01600 -0.01555 -1.05911 D47 0.43292 0.00029 0.00000 -0.02526 -0.02655 0.40637 D48 2.36023 0.00017 0.00000 -0.02900 -0.02941 2.33082 D49 -1.39672 0.00025 0.00000 -0.10042 -0.10081 -1.49753 D50 -1.59457 0.00011 0.00000 -0.04302 -0.04341 -1.63798 D51 0.33275 -0.00001 0.00000 -0.04676 -0.04628 0.28647 D52 2.85899 0.00007 0.00000 -0.11818 -0.11768 2.74131 D53 1.18109 0.00084 0.00000 -0.02874 -0.02907 1.15202 D54 3.10841 0.00072 0.00000 -0.03248 -0.03194 3.07647 D55 -0.64854 0.00080 0.00000 -0.10390 -0.10334 -0.75188 D56 -0.42970 -0.00002 0.00000 0.00746 0.00853 -0.42117 D57 1.38523 0.00005 0.00000 0.01194 0.01253 1.39776 D58 -2.34353 0.00021 0.00000 -0.02537 -0.02481 -2.36833 D59 1.59940 0.00017 0.00000 0.02375 0.02410 1.62350 D60 -2.86885 0.00023 0.00000 0.02822 0.02810 -2.84075 D61 -0.31443 0.00039 0.00000 -0.00908 -0.00923 -0.32366 D62 -1.17663 -0.00051 0.00000 0.00924 0.00950 -1.16713 D63 0.63831 -0.00045 0.00000 0.01371 0.01350 0.65180 D64 -3.09046 -0.00029 0.00000 -0.02359 -0.02384 -3.11429 D65 -2.31885 0.00040 0.00000 -0.01578 -0.01229 -2.33114 D66 1.40966 0.00021 0.00000 0.03838 0.03928 1.44894 Item Value Threshold Converged? Maximum Force 0.003042 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.246999 0.001800 NO RMS Displacement 0.050281 0.001200 NO Predicted change in Energy=-2.186181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.808465 -0.756464 0.154332 2 1 0 -2.877871 -0.664870 0.230317 3 6 0 -1.210221 -0.701498 -1.116379 4 1 0 -1.823020 -0.313617 -1.919415 5 1 0 -0.177876 -0.411699 -1.196743 6 6 0 -1.098570 -1.353566 1.214370 7 1 0 -0.039093 -1.196686 1.286072 8 1 0 -1.593796 -1.415023 2.168039 9 6 0 -0.360194 -3.137175 -0.551146 10 1 0 0.715479 -3.173873 -0.591773 11 6 0 -0.993944 -2.601176 -1.648551 12 1 0 -0.387186 -2.530225 -2.532117 13 1 0 -2.019080 -2.851448 -1.857723 14 6 0 -0.925215 -3.252876 0.703575 15 1 0 -1.966537 -3.501978 0.790698 16 1 0 -0.323884 -3.666583 1.495590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076008 0.000000 3 C 1.405569 2.143825 0.000000 4 H 2.120555 2.420214 1.082054 0.000000 5 H 2.145480 3.064403 1.075257 1.799548 0.000000 6 C 1.408603 2.146759 2.422818 3.380374 2.747409 7 H 2.145998 3.075079 2.718183 3.773242 2.607649 8 H 2.129506 2.442610 3.382846 4.239448 3.785927 9 C 2.874538 3.614094 2.640939 3.461864 2.806823 10 H 3.573630 4.459046 3.177448 4.048169 2.965414 11 C 2.704958 3.290685 1.984632 2.448196 2.379897 12 H 3.518987 4.161022 2.454780 2.711157 2.513003 13 H 2.912333 3.143017 2.413738 2.546141 3.127188 14 C 2.704417 3.276372 3.146902 4.040468 3.498859 15 H 2.822728 3.032117 3.471548 4.186999 4.086447 16 H 3.531535 4.139329 4.049655 5.015182 4.226611 6 7 8 9 10 6 C 0.000000 7 H 1.073427 0.000000 8 H 1.076341 1.800733 0.000000 9 C 2.616009 2.691462 3.446962 0.000000 10 H 3.141089 2.829302 4.005355 1.077065 0.000000 11 C 3.124707 3.390626 4.041428 1.375948 2.089710 12 H 3.990834 4.059317 4.979061 2.072043 2.322733 13 H 3.539596 4.067190 4.295456 2.130889 3.030577 14 C 1.974421 2.313533 2.443227 1.380928 2.091900 15 H 2.355533 3.045457 2.528118 2.124610 3.035142 16 H 2.455457 2.495074 2.671027 2.114407 2.383301 11 12 13 14 15 11 C 0.000000 12 H 1.074187 0.000000 13 H 1.075775 1.794735 0.000000 14 C 2.441707 3.358780 2.813882 0.000000 15 H 2.776206 3.805228 2.727652 1.074241 0.000000 16 H 3.386694 4.185420 3.844846 1.077051 1.795070 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431847 -0.195690 -0.261301 2 1 0 -1.899222 -0.270591 -1.227605 3 6 0 -1.110353 1.076952 0.241341 4 1 0 -1.580214 1.919630 -0.248522 5 1 0 -1.009417 1.209966 1.303554 6 6 0 -0.767113 -1.321329 0.263319 7 1 0 -0.552962 -1.357398 1.314548 8 1 0 -1.005745 -2.279869 -0.164193 9 6 0 1.374084 0.181351 0.236256 10 1 0 1.788109 0.229135 1.229416 11 6 0 0.797432 1.336195 -0.240231 12 1 0 1.057045 2.228024 0.299324 13 1 0 0.699707 1.495460 -1.299654 14 6 0 1.122617 -1.083703 -0.257063 15 1 0 0.979896 -1.217728 -1.313312 16 1 0 1.613883 -1.919281 0.212520 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5672422 4.0893407 2.4658541 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9100189586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\chair_ts_guess_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997358 0.000716 -0.003996 -0.072529 Ang= 8.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724636. 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) = -231.615458703 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016448452 -0.012683436 0.000381662 2 1 0.001042898 -0.002493271 -0.000376624 3 6 -0.011864932 0.007659997 0.003208715 4 1 0.003835003 -0.001237401 0.000488435 5 1 0.000272232 -0.003569501 0.000709470 6 6 -0.007226211 0.011732529 -0.004444219 7 1 -0.000319383 0.003816560 0.000649626 8 1 0.001392428 -0.001599478 0.001237595 9 6 0.018971722 -0.009490535 0.006167664 10 1 0.000885609 0.000953719 0.000195906 11 6 -0.006487859 -0.000124021 -0.008674961 12 1 -0.002071244 0.003609601 -0.004363318 13 1 -0.001118387 0.004496826 0.003323743 14 6 -0.012964189 -0.003407534 0.001612714 15 1 -0.000863894 -0.000367156 -0.000646366 16 1 0.000067754 0.002703101 0.000529957 ------------------------------------------------------------------- Cartesian Forces: Max 0.018971722 RMS 0.006083583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013228597 RMS 0.002667281 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07229 0.00248 0.01121 0.01214 0.01430 Eigenvalues --- 0.01509 0.01731 0.01887 0.01951 0.02220 Eigenvalues --- 0.02255 0.02506 0.02995 0.03129 0.03732 Eigenvalues --- 0.04393 0.05192 0.05367 0.05935 0.05965 Eigenvalues --- 0.06211 0.06785 0.07284 0.07591 0.08265 Eigenvalues --- 0.08798 0.10075 0.12325 0.29552 0.33542 Eigenvalues --- 0.36184 0.38782 0.39089 0.39207 0.39685 Eigenvalues --- 0.39801 0.39861 0.39988 0.40220 0.40420 Eigenvalues --- 0.42014 0.48330 Eigenvectors required to have negative eigenvalues: R12 R7 R8 D54 D51 1 0.47056 -0.43787 -0.19824 0.19051 0.16385 R15 R2 D48 D65 R3 1 -0.16214 0.16072 0.16016 -0.15670 -0.15354 RFO step: Lambda0=1.050753698D-04 Lambda=-6.44254695D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03178943 RMS(Int)= 0.00124634 Iteration 2 RMS(Cart)= 0.00124773 RMS(Int)= 0.00045409 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00045409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 -0.00128 0.00000 0.00038 0.00038 2.03374 R2 2.65614 -0.00691 0.00000 -0.03165 -0.03162 2.62452 R3 2.66187 -0.01118 0.00000 -0.03533 -0.03504 2.62683 R4 5.43209 -0.00050 0.00000 0.00262 0.00356 5.43565 R5 2.04479 -0.00239 0.00000 -0.01065 -0.01046 2.03432 R6 2.03194 -0.00075 0.00000 -0.00144 -0.00144 2.03051 R7 3.75041 0.00043 0.00000 0.05687 0.05617 3.80658 R8 4.63886 0.00100 0.00000 -0.00072 -0.00129 4.63758 R9 5.12334 -0.00254 0.00000 -0.07628 -0.07608 5.04727 R10 2.02848 0.00029 0.00000 0.00168 0.00168 2.03017 R11 2.03399 0.00055 0.00000 -0.00045 -0.00045 2.03354 R12 3.73112 0.00319 0.00000 0.04968 0.04935 3.78046 R13 2.03536 0.00084 0.00000 -0.00160 -0.00160 2.03376 R14 2.60017 0.01323 0.00000 0.02906 0.02872 2.62889 R15 2.60957 0.00715 0.00000 0.02140 0.02116 2.63074 R16 2.02992 0.00343 0.00000 0.00789 0.00823 2.03815 R17 2.03292 -0.00063 0.00000 -0.00223 -0.00223 2.03069 R18 2.03002 0.00087 0.00000 0.00035 0.00035 2.03037 R19 2.03533 -0.00061 0.00000 -0.00174 -0.00174 2.03359 A1 2.07547 -0.00446 0.00000 -0.02093 -0.02067 2.05480 A2 2.07581 -0.00324 0.00000 -0.01797 -0.01769 2.05812 A3 2.20008 -0.00174 0.00000 -0.03554 -0.03579 2.16429 A4 2.07421 0.00845 0.00000 0.04535 0.04474 2.11895 A5 1.15499 0.00402 0.00000 0.02921 0.02890 1.18388 A6 1.13702 0.00396 0.00000 0.03519 0.03516 1.17218 A7 2.03075 0.00096 0.00000 0.02158 0.02111 2.05187 A8 2.07916 -0.00028 0.00000 0.01085 0.00972 2.08888 A9 1.82489 -0.00090 0.00000 -0.03427 -0.03371 1.79118 A10 2.25876 0.00002 0.00000 -0.02258 -0.02350 2.23526 A11 1.97322 0.00002 0.00000 0.01061 0.00981 1.98303 A12 1.77811 -0.00014 0.00000 -0.00760 -0.00776 1.77036 A13 1.70451 -0.00003 0.00000 -0.02381 -0.02390 1.68061 A14 1.40583 0.00013 0.00000 -0.00187 -0.00110 1.40473 A15 2.07800 -0.00066 0.00000 -0.00794 -0.00748 2.07052 A16 2.04778 0.00123 0.00000 0.01777 0.01723 2.06501 A17 1.83106 -0.00197 0.00000 -0.04408 -0.04355 1.78750 A18 1.98590 -0.00081 0.00000 -0.00563 -0.00561 1.98029 A19 1.64207 0.00322 0.00000 0.04903 0.04885 1.69091 A20 1.78717 -0.00081 0.00000 -0.01029 -0.01036 1.77681 A21 2.14201 0.00065 0.00000 0.00252 0.00267 2.14468 A22 1.20366 -0.00288 0.00000 -0.01697 -0.01703 1.18663 A23 1.20280 -0.00362 0.00000 -0.02703 -0.02697 1.17583 A24 2.02995 0.00277 0.00000 0.02498 0.02523 2.05518 A25 2.02645 0.00412 0.00000 0.03082 0.03085 2.05730 A26 2.17591 -0.00761 0.00000 -0.05895 -0.05918 2.11673 A27 1.78156 0.00011 0.00000 0.00416 0.00410 1.78566 A28 1.74262 -0.00216 0.00000 -0.05431 -0.05468 1.68794 A29 2.00600 0.00279 0.00000 0.05364 0.05293 2.05893 A30 2.09828 -0.00063 0.00000 -0.00530 -0.00667 2.09161 A31 1.97545 -0.00025 0.00000 0.00663 0.00467 1.98011 A32 1.12516 0.00058 0.00000 0.05069 0.04995 1.17511 A33 1.76235 0.00087 0.00000 0.01868 0.01861 1.78096 A34 1.68804 -0.00047 0.00000 0.00452 0.00454 1.69258 A35 1.80110 -0.00118 0.00000 -0.03688 -0.03675 1.76436 A36 2.08259 0.00052 0.00000 -0.01045 -0.01058 2.07201 A37 2.06223 -0.00051 0.00000 0.01089 0.01112 2.07335 A38 1.97414 0.00044 0.00000 0.00656 0.00647 1.98061 D1 0.27161 0.00038 0.00000 0.01127 0.01103 0.28265 D2 2.73132 0.00143 0.00000 0.07927 0.07963 2.81095 D3 -1.67388 0.00066 0.00000 0.03200 0.03232 -1.64156 D4 -1.76476 0.00137 0.00000 0.06997 0.06957 -1.69519 D5 3.05134 0.00196 0.00000 0.02697 0.02717 3.07851 D6 -0.77215 0.00300 0.00000 0.09498 0.09577 -0.67638 D7 1.10584 0.00224 0.00000 0.04771 0.04846 1.15430 D8 1.01496 0.00294 0.00000 0.08567 0.08571 1.10067 D9 2.35578 0.00078 0.00000 -0.01459 -0.01523 2.34055 D10 -1.46770 0.00183 0.00000 0.05342 0.05337 -1.41433 D11 0.41029 0.00106 0.00000 0.00615 0.00606 0.41634 D12 0.31941 0.00177 0.00000 0.04411 0.04331 0.36271 D13 -2.83270 0.00179 0.00000 0.00282 0.00300 -2.82970 D14 -0.32368 0.00111 0.00000 0.00787 0.00798 -0.31570 D15 1.64526 -0.00060 0.00000 -0.02548 -0.02558 1.61967 D16 0.67083 0.00046 0.00000 -0.01227 -0.01258 0.65825 D17 -3.10333 -0.00022 0.00000 -0.00723 -0.00760 -3.11093 D18 -1.13439 -0.00192 0.00000 -0.04058 -0.04116 -1.17555 D19 1.37322 0.00161 0.00000 0.02699 0.02742 1.40064 D20 -2.40095 0.00093 0.00000 0.03203 0.03240 -2.36855 D21 -0.43201 -0.00078 0.00000 -0.00132 -0.00116 -0.43317 D22 -3.11922 -0.00024 0.00000 -0.00541 -0.00539 -3.12461 D23 1.27031 -0.00186 0.00000 -0.02569 -0.02600 1.24431 D24 -1.23025 0.00261 0.00000 0.01636 0.01663 -1.21362 D25 1.25438 0.00251 0.00000 -0.00467 -0.00423 1.25015 D26 -0.63927 0.00089 0.00000 -0.02494 -0.02484 -0.66411 D27 -3.13983 0.00536 0.00000 0.01711 0.01779 -3.12204 D28 -1.22024 -0.00148 0.00000 0.00203 0.00145 -1.21880 D29 -3.11390 -0.00311 0.00000 -0.01824 -0.01916 -3.13306 D30 0.66873 0.00136 0.00000 0.02381 0.02346 0.69219 D31 -0.89394 0.00117 0.00000 -0.02143 -0.02115 -0.91509 D32 1.27073 -0.00029 0.00000 -0.04608 -0.04637 1.22436 D33 -3.01545 0.00053 0.00000 -0.02816 -0.02799 -3.04344 D34 -0.85079 -0.00093 0.00000 -0.05281 -0.05320 -0.90399 D35 1.25010 0.00055 0.00000 -0.03034 -0.02957 1.22053 D36 -2.86842 -0.00090 0.00000 -0.05499 -0.05479 -2.92321 D37 -0.91570 0.00140 0.00000 0.04019 0.04000 -0.87570 D38 0.93664 0.00117 0.00000 0.02048 0.02004 0.95667 D39 -1.18706 0.00054 0.00000 0.02528 0.02482 -1.16223 D40 3.07691 0.00051 0.00000 0.02591 0.02538 3.10229 D41 -1.18447 0.00122 0.00000 0.02237 0.02257 -1.16190 D42 2.97502 0.00059 0.00000 0.02716 0.02735 3.00237 D43 0.95580 0.00056 0.00000 0.02779 0.02791 0.98371 D44 3.08380 0.00132 0.00000 0.01651 0.01673 3.10053 D45 0.96011 0.00069 0.00000 0.02131 0.02151 0.98162 D46 -1.05911 0.00066 0.00000 0.02193 0.02207 -1.03704 D47 0.40637 -0.00091 0.00000 0.00872 0.00821 0.41458 D48 2.33082 -0.00082 0.00000 -0.00920 -0.00945 2.32136 D49 -1.49753 0.00195 0.00000 0.07512 0.07509 -1.42244 D50 -1.63798 -0.00012 0.00000 0.01641 0.01613 -1.62184 D51 0.28647 -0.00003 0.00000 -0.00150 -0.00153 0.28494 D52 2.74131 0.00275 0.00000 0.08282 0.08301 2.82432 D53 1.15202 -0.00152 0.00000 0.01348 0.01327 1.16529 D54 3.07647 -0.00143 0.00000 -0.00443 -0.00440 3.07207 D55 -0.75188 0.00134 0.00000 0.07989 0.08014 -0.67174 D56 -0.42117 0.00059 0.00000 -0.01051 -0.00996 -0.43113 D57 1.39776 0.00076 0.00000 0.00307 0.00339 1.40115 D58 -2.36833 0.00167 0.00000 0.01734 0.01771 -2.35062 D59 1.62350 -0.00070 0.00000 -0.02281 -0.02277 1.60073 D60 -2.84075 -0.00054 0.00000 -0.00923 -0.00943 -2.85017 D61 -0.32366 0.00038 0.00000 0.00504 0.00490 -0.31876 D62 -1.16713 0.00094 0.00000 -0.01888 -0.01886 -1.18599 D63 0.65180 0.00110 0.00000 -0.00530 -0.00551 0.64629 D64 -3.11429 0.00201 0.00000 0.00897 0.00881 -3.10548 D65 -2.33114 0.00006 0.00000 0.01276 0.01399 -2.31715 D66 1.44894 -0.00225 0.00000 -0.05917 -0.05927 1.38967 Item Value Threshold Converged? Maximum Force 0.013229 0.000450 NO RMS Force 0.002667 0.000300 NO Maximum Displacement 0.133892 0.001800 NO RMS Displacement 0.032014 0.001200 NO Predicted change in Energy=-3.582575D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.785010 -0.785295 0.147721 2 1 0 -2.858379 -0.735723 0.208142 3 6 0 -1.203327 -0.688145 -1.109689 4 1 0 -1.811840 -0.307450 -1.911981 5 1 0 -0.164379 -0.428222 -1.196708 6 6 0 -1.097179 -1.334574 1.223566 7 1 0 -0.045842 -1.134966 1.318466 8 1 0 -1.605672 -1.411703 2.168812 9 6 0 -0.321388 -3.158987 -0.557407 10 1 0 0.753565 -3.192256 -0.597583 11 6 0 -0.993977 -2.617833 -1.648310 12 1 0 -0.451027 -2.508342 -2.573769 13 1 0 -2.039472 -2.823479 -1.787601 14 6 0 -0.929345 -3.255662 0.691216 15 1 0 -1.975422 -3.496174 0.738844 16 1 0 -0.360779 -3.649945 1.515428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076211 0.000000 3 C 1.388838 2.116161 0.000000 4 H 2.114574 2.402828 1.076517 0.000000 5 H 2.135751 3.053816 1.074498 1.800091 0.000000 6 C 1.390059 2.119324 2.423472 3.376001 2.747602 7 H 2.125469 3.050013 2.726785 3.773502 2.615271 8 H 2.123525 2.422901 3.381417 4.232581 3.790948 9 C 2.876422 3.590905 2.681024 3.491071 2.808991 10 H 3.576773 4.441834 3.219045 4.078119 2.973459 11 C 2.685080 3.234926 2.014357 2.465013 2.384653 12 H 3.486389 4.083693 2.454099 2.670898 2.511048 13 H 2.822129 3.002053 2.391308 2.529365 3.098771 14 C 2.670255 3.210082 3.148089 4.030804 3.484802 15 H 2.781106 2.946413 3.449381 4.149890 4.054450 16 H 3.479264 4.054589 4.046404 5.002497 4.215893 6 7 8 9 10 6 C 0.000000 7 H 1.074318 0.000000 8 H 1.076106 1.797983 0.000000 9 C 2.664995 2.773353 3.483483 0.000000 10 H 3.192620 2.922797 4.048372 1.076218 0.000000 11 C 3.147233 3.449582 4.049610 1.391148 2.118465 12 H 4.026785 4.147268 5.002789 2.122702 2.413316 13 H 3.488823 4.058730 4.223091 2.139570 3.058300 14 C 2.000536 2.381465 2.457823 1.392127 2.120663 15 H 2.383020 3.103957 2.554711 2.128330 3.053813 16 H 2.447123 2.542262 2.643180 2.130548 2.432295 11 12 13 14 15 11 C 0.000000 12 H 1.078544 0.000000 13 H 1.074594 1.800147 0.000000 14 C 2.425775 3.383401 2.750218 0.000000 15 H 2.726393 3.777962 2.615252 1.074426 0.000000 16 H 3.387541 4.246520 3.796190 1.076128 1.798277 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414386 -0.005897 -0.262484 2 1 0 -1.841747 -0.013734 -1.250174 3 6 0 -0.977108 1.211603 0.242839 4 1 0 -1.320851 2.106550 -0.246856 5 1 0 -0.834164 1.327889 1.301418 6 6 0 -0.962220 -1.211757 0.260689 7 1 0 -0.807754 -1.287173 1.321167 8 1 0 -1.311584 -2.125605 -0.187452 9 6 0 1.412876 -0.003008 0.267031 10 1 0 1.820802 -0.010443 1.262916 11 6 0 0.977166 1.214695 -0.245464 12 1 0 1.303943 2.116804 0.247154 13 1 0 0.841666 1.331108 -1.305106 14 6 0 0.968468 -1.210999 -0.263323 15 1 0 0.815773 -1.283946 -1.324338 16 1 0 1.305143 -2.129269 0.185545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5689345 4.0510214 2.4624611 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6257251292 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\chair_ts_guess_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997782 -0.000663 0.002852 0.066505 Ang= -7.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724608. 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) = -231.618925327 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002460828 -0.000084006 -0.001390090 2 1 -0.000028371 -0.001280404 -0.000174193 3 6 -0.000711306 0.003363329 0.001059000 4 1 0.001167911 -0.000455788 -0.001254460 5 1 0.000131184 -0.001295343 0.000866155 6 6 0.002365983 0.001359253 0.000725762 7 1 0.000481101 -0.000739023 -0.000117374 8 1 0.000078876 -0.001113413 0.000250479 9 6 0.000295217 0.000696410 -0.001368568 10 1 -0.000072392 0.000766936 0.000291682 11 6 0.002177449 -0.002634870 -0.000521990 12 1 -0.001423345 -0.000104229 0.000896838 13 1 -0.000020267 0.000574607 0.001879341 14 6 -0.002007347 0.000365279 -0.001071630 15 1 -0.000291308 0.000369934 0.000004479 16 1 0.000317445 0.000211328 -0.000075431 ------------------------------------------------------------------- Cartesian Forces: Max 0.003363329 RMS 0.001170254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002597438 RMS 0.000482315 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07099 0.00314 0.01027 0.01132 0.01428 Eigenvalues --- 0.01512 0.01780 0.01846 0.01932 0.02231 Eigenvalues --- 0.02287 0.02527 0.02987 0.03284 0.03808 Eigenvalues --- 0.04503 0.05339 0.05445 0.05970 0.06139 Eigenvalues --- 0.06234 0.06874 0.07325 0.07590 0.08383 Eigenvalues --- 0.08851 0.10146 0.12752 0.29806 0.34185 Eigenvalues --- 0.36400 0.38826 0.39092 0.39249 0.39692 Eigenvalues --- 0.39809 0.39863 0.39992 0.40227 0.40425 Eigenvalues --- 0.42440 0.48513 Eigenvectors required to have negative eigenvalues: R12 R7 D54 R8 D51 1 0.46535 -0.43625 0.19687 -0.19581 0.17010 D48 R15 R2 D65 D14 1 0.16470 -0.16402 0.16131 -0.15818 0.14515 RFO step: Lambda0=3.941856259D-05 Lambda=-1.48839469D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03583206 RMS(Int)= 0.00171848 Iteration 2 RMS(Cart)= 0.00141531 RMS(Int)= 0.00077098 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00077097 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03374 -0.00004 0.00000 -0.00153 -0.00153 2.03222 R2 2.62452 -0.00034 0.00000 0.00492 0.00462 2.62914 R3 2.62683 0.00142 0.00000 0.00240 0.00246 2.62929 R4 5.43565 -0.00001 0.00000 0.02614 0.02535 5.46100 R5 2.03432 0.00014 0.00000 -0.00069 -0.00025 2.03407 R6 2.03051 -0.00026 0.00000 -0.00107 -0.00107 2.02944 R7 3.80658 0.00096 0.00000 0.02268 0.02147 3.82805 R8 4.63758 0.00014 0.00000 0.03804 0.03687 4.67445 R9 5.04727 -0.00049 0.00000 -0.10186 -0.10074 4.94653 R10 2.03017 0.00032 0.00000 0.00009 0.00009 2.03026 R11 2.03354 0.00026 0.00000 -0.00032 -0.00032 2.03322 R12 3.78046 -0.00101 0.00000 0.07049 0.07148 3.85194 R13 2.03376 -0.00011 0.00000 -0.00132 -0.00132 2.03244 R14 2.62889 -0.00260 0.00000 -0.01467 -0.01393 2.61496 R15 2.63074 -0.00062 0.00000 -0.01429 -0.01364 2.61710 R16 2.03815 -0.00119 0.00000 -0.01159 -0.01102 2.02714 R17 2.03069 -0.00033 0.00000 -0.00165 -0.00165 2.02904 R18 2.03037 0.00020 0.00000 -0.00071 -0.00071 2.02966 R19 2.03359 0.00003 0.00000 -0.00041 -0.00041 2.03318 A1 2.05480 0.00028 0.00000 0.02041 0.02073 2.07553 A2 2.05812 0.00023 0.00000 0.01002 0.01039 2.06851 A3 2.16429 -0.00028 0.00000 -0.03741 -0.03756 2.12673 A4 2.11895 -0.00060 0.00000 -0.03311 -0.03410 2.08485 A5 1.18388 -0.00011 0.00000 -0.00909 -0.00938 1.17450 A6 1.17218 -0.00024 0.00000 0.00790 0.00855 1.18074 A7 2.05187 0.00062 0.00000 0.05229 0.05177 2.10364 A8 2.08888 -0.00015 0.00000 -0.02916 -0.02904 2.05983 A9 1.79118 -0.00034 0.00000 -0.01928 -0.01956 1.77162 A10 2.23526 -0.00060 0.00000 -0.02222 -0.02469 2.21058 A11 1.98303 0.00000 0.00000 0.00408 0.00401 1.98704 A12 1.77036 -0.00013 0.00000 -0.02834 -0.02790 1.74246 A13 1.68061 -0.00036 0.00000 -0.00103 -0.00200 1.67860 A14 1.40473 0.00014 0.00000 0.04893 0.04956 1.45429 A15 2.07052 0.00045 0.00000 0.01364 0.01280 2.08333 A16 2.06501 0.00029 0.00000 0.03207 0.03030 2.09531 A17 1.78750 -0.00044 0.00000 -0.01766 -0.01833 1.76917 A18 1.98029 -0.00013 0.00000 0.00996 0.00777 1.98806 A19 1.69091 -0.00002 0.00000 -0.02131 -0.02095 1.66996 A20 1.77681 -0.00056 0.00000 -0.05545 -0.05416 1.72265 A21 2.14468 0.00003 0.00000 -0.00334 -0.00308 2.14160 A22 1.18663 0.00010 0.00000 -0.01353 -0.01420 1.17243 A23 1.17583 -0.00026 0.00000 0.00268 0.00263 1.17846 A24 2.05518 0.00008 0.00000 0.01442 0.01464 2.06982 A25 2.05730 0.00013 0.00000 0.00621 0.00633 2.06363 A26 2.11673 -0.00021 0.00000 -0.02084 -0.02136 2.09536 A27 1.78566 0.00032 0.00000 -0.00508 -0.00562 1.78004 A28 1.68794 -0.00044 0.00000 -0.01437 -0.01571 1.67223 A29 2.05893 0.00011 0.00000 0.02302 0.02422 2.08315 A30 2.09161 -0.00022 0.00000 -0.03209 -0.03184 2.05977 A31 1.98011 0.00017 0.00000 0.01162 0.01082 1.99093 A32 1.17511 0.00060 0.00000 0.03304 0.03243 1.20754 A33 1.78096 0.00041 0.00000 -0.00367 -0.00389 1.77708 A34 1.69258 0.00002 0.00000 -0.02054 -0.02060 1.67198 A35 1.76436 -0.00055 0.00000 -0.01328 -0.01297 1.75139 A36 2.07201 0.00033 0.00000 0.01019 0.01021 2.08223 A37 2.07335 -0.00046 0.00000 0.00054 0.00018 2.07353 A38 1.98061 0.00020 0.00000 0.01097 0.01061 1.99122 D1 0.28265 -0.00004 0.00000 0.04601 0.04532 0.32797 D2 2.81095 0.00077 0.00000 0.09494 0.09544 2.90639 D3 -1.64156 0.00006 0.00000 0.06999 0.07042 -1.57114 D4 -1.69519 0.00039 0.00000 0.12364 0.12321 -1.57198 D5 3.07851 -0.00025 0.00000 0.03966 0.03814 3.11665 D6 -0.67638 0.00056 0.00000 0.08860 0.08826 -0.58811 D7 1.15430 -0.00015 0.00000 0.06365 0.06325 1.21755 D8 1.10067 0.00018 0.00000 0.11729 0.11603 1.21670 D9 2.34055 -0.00046 0.00000 -0.00398 -0.00569 2.33486 D10 -1.41433 0.00036 0.00000 0.04495 0.04443 -1.36990 D11 0.41634 -0.00036 0.00000 0.02000 0.01941 0.43576 D12 0.36271 -0.00003 0.00000 0.07365 0.07220 0.43491 D13 -2.82970 -0.00070 0.00000 -0.07219 -0.07274 -2.90245 D14 -0.31570 0.00028 0.00000 0.02438 0.02482 -0.29088 D15 1.61967 -0.00057 0.00000 -0.04071 -0.04076 1.57891 D16 0.65825 -0.00050 0.00000 -0.06778 -0.06761 0.59064 D17 -3.11093 0.00048 0.00000 0.02878 0.02995 -3.08098 D18 -1.17555 -0.00037 0.00000 -0.03631 -0.03563 -1.21119 D19 1.40064 -0.00024 0.00000 -0.03020 -0.03077 1.36987 D20 -2.36855 0.00073 0.00000 0.06636 0.06680 -2.30175 D21 -0.43317 -0.00011 0.00000 0.00127 0.00121 -0.43196 D22 -3.12461 0.00012 0.00000 -0.01434 -0.01432 -3.13893 D23 1.24431 -0.00003 0.00000 -0.02507 -0.02503 1.21929 D24 -1.21362 0.00013 0.00000 -0.00467 -0.00462 -1.21824 D25 1.25015 -0.00022 0.00000 -0.04137 -0.04193 1.20822 D26 -0.66411 -0.00037 0.00000 -0.05210 -0.05264 -0.71674 D27 -3.12204 -0.00021 0.00000 -0.03170 -0.03223 3.12891 D28 -1.21880 0.00033 0.00000 0.01031 0.01067 -1.20813 D29 -3.13306 0.00018 0.00000 -0.00042 -0.00004 -3.13309 D30 0.69219 0.00034 0.00000 0.01998 0.02037 0.71256 D31 -0.91509 -0.00027 0.00000 -0.06605 -0.06638 -0.98146 D32 1.22436 -0.00056 0.00000 -0.10632 -0.10647 1.11789 D33 -3.04344 -0.00077 0.00000 -0.10482 -0.10494 3.13481 D34 -0.90399 -0.00106 0.00000 -0.14509 -0.14503 -1.04902 D35 1.22053 -0.00064 0.00000 -0.10257 -0.10269 1.11784 D36 -2.92321 -0.00093 0.00000 -0.14284 -0.14278 -3.06599 D37 -0.87570 0.00059 0.00000 0.09419 0.09600 -0.77970 D38 0.95667 0.00065 0.00000 0.01424 0.01434 0.97102 D39 -1.16223 0.00019 0.00000 0.01113 0.01110 -1.15113 D40 3.10229 0.00010 0.00000 0.00840 0.00830 3.11060 D41 -1.16190 0.00030 0.00000 0.01170 0.01216 -1.14975 D42 3.00237 -0.00016 0.00000 0.00859 0.00891 3.01128 D43 0.98371 -0.00025 0.00000 0.00586 0.00611 0.98983 D44 3.10053 0.00057 0.00000 0.02048 0.02069 3.12122 D45 0.98162 0.00011 0.00000 0.01737 0.01744 0.99907 D46 -1.03704 0.00002 0.00000 0.01464 0.01464 -1.02239 D47 0.41458 0.00005 0.00000 0.02538 0.02493 0.43951 D48 2.32136 0.00028 0.00000 0.04965 0.04945 2.37082 D49 -1.42244 0.00046 0.00000 0.05844 0.05883 -1.36361 D50 -1.62184 -0.00001 0.00000 0.03713 0.03693 -1.58492 D51 0.28494 0.00022 0.00000 0.06140 0.06145 0.34638 D52 2.82432 0.00040 0.00000 0.07019 0.07083 2.89514 D53 1.16529 0.00001 0.00000 0.03796 0.03717 1.20246 D54 3.07207 0.00024 0.00000 0.06223 0.06169 3.13376 D55 -0.67174 0.00043 0.00000 0.07103 0.07107 -0.60067 D56 -0.43113 -0.00056 0.00000 -0.00410 -0.00417 -0.43530 D57 1.40115 -0.00015 0.00000 -0.02726 -0.02763 1.37353 D58 -2.35062 0.00003 0.00000 0.01428 0.01407 -2.33655 D59 1.60073 -0.00064 0.00000 -0.00817 -0.00796 1.59277 D60 -2.85017 -0.00024 0.00000 -0.03133 -0.03142 -2.88159 D61 -0.31876 -0.00005 0.00000 0.01021 0.01028 -0.30848 D62 -1.18599 -0.00066 0.00000 -0.01060 -0.00985 -1.19584 D63 0.64629 -0.00025 0.00000 -0.03375 -0.03331 0.61298 D64 -3.10548 -0.00007 0.00000 0.00778 0.00839 -3.09710 D65 -2.31715 -0.00019 0.00000 0.01013 0.01365 -2.30350 D66 1.38967 -0.00023 0.00000 0.01689 0.01912 1.40879 Item Value Threshold Converged? Maximum Force 0.002597 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.168745 0.001800 NO RMS Displacement 0.035961 0.001200 NO Predicted change in Energy=-9.004365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.814123 -0.785055 0.137531 2 1 0 -2.888786 -0.786417 0.177422 3 6 0 -1.186923 -0.674499 -1.099426 4 1 0 -1.723293 -0.296347 -1.952603 5 1 0 -0.136080 -0.453512 -1.114293 6 6 0 -1.108621 -1.304723 1.218318 7 1 0 -0.054286 -1.114902 1.299602 8 1 0 -1.600353 -1.446635 2.164731 9 6 0 -0.311126 -3.150759 -0.566461 10 1 0 0.763483 -3.165454 -0.608249 11 6 0 -1.008291 -2.619355 -1.637168 12 1 0 -0.523204 -2.533575 -2.590085 13 1 0 -2.062720 -2.812541 -1.698305 14 6 0 -0.920222 -3.259601 0.672541 15 1 0 -1.968337 -3.488314 0.724763 16 1 0 -0.346592 -3.637066 1.500828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075403 0.000000 3 C 1.391282 2.130541 0.000000 4 H 2.148429 2.477004 1.076384 0.000000 5 H 2.119625 3.058879 1.073931 1.801863 0.000000 6 C 1.391363 2.126286 2.403175 3.383694 2.666734 7 H 2.134534 3.066200 2.689267 3.745992 2.504200 8 H 2.143111 2.458728 3.379621 4.276765 3.725907 9 C 2.889837 3.576004 2.680100 3.473223 2.757880 10 H 3.586996 4.429014 3.201593 4.027794 2.901710 11 C 2.676486 3.191968 2.025719 2.450937 2.392702 12 H 3.487647 4.038271 2.473610 2.617592 2.579629 13 H 2.746415 2.881999 2.386818 2.551688 3.101295 14 C 2.684898 3.199535 3.145433 4.039453 3.417863 15 H 2.770602 2.906382 3.443229 4.173367 3.993659 16 H 3.485139 4.042319 4.030419 4.998189 4.125310 6 7 8 9 10 6 C 0.000000 7 H 1.074366 0.000000 8 H 1.075935 1.802448 0.000000 9 C 2.688732 2.773603 3.467788 0.000000 10 H 3.209897 2.917774 4.028830 1.075522 0.000000 11 C 3.145175 3.434840 4.022467 1.383779 2.120397 12 H 4.044344 4.166795 4.994993 2.126252 2.445917 13 H 3.419139 3.987886 4.123412 2.112710 3.049622 14 C 2.038361 2.396411 2.444597 1.384908 2.117581 15 H 2.398078 3.102760 2.525347 2.127804 3.056795 16 H 2.469883 2.547007 2.609726 2.124013 2.429586 11 12 13 14 15 11 C 0.000000 12 H 1.072715 0.000000 13 H 1.073723 1.800889 0.000000 14 C 2.398422 3.365927 2.669471 0.000000 15 H 2.693603 3.740073 2.517307 1.074049 0.000000 16 H 3.364609 4.240807 3.722819 1.075913 1.804012 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417226 -0.003163 -0.290074 2 1 0 -1.793614 -0.006161 -1.297454 3 6 0 -0.985539 1.198133 0.263281 4 1 0 -1.291986 2.137840 -0.162916 5 1 0 -0.822270 1.235116 1.324084 6 6 0 -0.983388 -1.205040 0.260530 7 1 0 -0.815407 -1.269070 1.319749 8 1 0 -1.265903 -2.138737 -0.193377 9 6 0 1.415922 0.008318 0.279402 10 1 0 1.807295 0.008956 1.281187 11 6 0 0.971739 1.203256 -0.258805 12 1 0 1.304399 2.128796 0.169483 13 1 0 0.801602 1.246974 -1.318061 14 6 0 0.988351 -1.195106 -0.256250 15 1 0 0.823421 -1.270236 -1.314897 16 1 0 1.313298 -2.111864 0.203701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6167212 4.0069043 2.4742453 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8086413687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\chair_ts_guess_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000110 0.001352 -0.001465 Ang= 0.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724608. 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) = -231.618906245 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004657812 -0.000668627 0.002681555 2 1 0.000081395 0.000368036 -0.000189464 3 6 0.001106991 -0.003111349 -0.000966194 4 1 -0.001082240 0.000431996 0.001867915 5 1 0.000061635 0.001269094 -0.000732318 6 6 -0.002593984 -0.002109037 -0.001987604 7 1 -0.000751390 0.001310001 -0.000327251 8 1 -0.000732354 0.002275289 -0.000409769 9 6 0.002137053 -0.000411710 0.003552326 10 1 0.000217418 -0.000451351 -0.000366124 11 6 -0.004706552 0.001926108 -0.002308417 12 1 0.001058971 0.001428527 -0.001957600 13 1 -0.000357779 -0.000446271 -0.001698522 14 6 0.001214700 -0.001478788 0.002558624 15 1 0.000306719 -0.000317540 -0.000304371 16 1 -0.000618396 -0.000014378 0.000587216 ------------------------------------------------------------------- Cartesian Forces: Max 0.004706552 RMS 0.001720620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006125006 RMS 0.000921606 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05633 0.00565 0.01067 0.01081 0.01441 Eigenvalues --- 0.01476 0.01563 0.01842 0.01958 0.02246 Eigenvalues --- 0.02504 0.02832 0.02922 0.03102 0.03832 Eigenvalues --- 0.04713 0.05400 0.05480 0.06017 0.06206 Eigenvalues --- 0.06572 0.07043 0.07342 0.07600 0.08402 Eigenvalues --- 0.08913 0.10119 0.12977 0.29997 0.34452 Eigenvalues --- 0.36684 0.38857 0.39094 0.39256 0.39705 Eigenvalues --- 0.39817 0.39864 0.39995 0.40230 0.40426 Eigenvalues --- 0.42958 0.48708 Eigenvectors required to have negative eigenvalues: R12 R7 R8 D54 D51 1 0.48358 -0.41966 -0.22768 0.19403 0.16911 R15 D48 R3 R2 D5 1 -0.15130 0.14745 -0.14720 0.14541 0.14523 RFO step: Lambda0=6.640242339D-05 Lambda=-8.55515645D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01425130 RMS(Int)= 0.00030978 Iteration 2 RMS(Cart)= 0.00027236 RMS(Int)= 0.00014284 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00014284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03222 -0.00009 0.00000 0.00068 0.00068 2.03290 R2 2.62914 -0.00024 0.00000 -0.00446 -0.00453 2.62461 R3 2.62929 -0.00359 0.00000 -0.00446 -0.00446 2.62484 R4 5.46100 -0.00045 0.00000 -0.01421 -0.01433 5.44667 R5 2.03407 -0.00053 0.00000 -0.00152 -0.00144 2.03263 R6 2.02944 0.00033 0.00000 0.00044 0.00044 2.02987 R7 3.82805 -0.00091 0.00000 -0.00129 -0.00136 3.82670 R8 4.67445 -0.00007 0.00000 -0.02072 -0.02097 4.65347 R9 4.94653 0.00005 0.00000 0.03288 0.03305 4.97958 R10 2.03026 -0.00053 0.00000 -0.00041 -0.00041 2.02984 R11 2.03322 -0.00033 0.00000 -0.00003 -0.00003 2.03319 R12 3.85194 0.00106 0.00000 -0.02819 -0.02808 3.82387 R13 2.03244 0.00024 0.00000 0.00053 0.00053 2.03297 R14 2.61496 0.00613 0.00000 0.00993 0.01004 2.62501 R15 2.61710 0.00223 0.00000 0.00812 0.00825 2.62534 R16 2.02714 0.00215 0.00000 0.00610 0.00621 2.03334 R17 2.02904 0.00053 0.00000 0.00097 0.00097 2.03001 R18 2.02966 -0.00025 0.00000 0.00035 0.00035 2.03001 R19 2.03318 0.00013 0.00000 0.00011 0.00011 2.03329 A1 2.07553 -0.00089 0.00000 -0.01158 -0.01155 2.06398 A2 2.06851 -0.00060 0.00000 -0.00577 -0.00571 2.06280 A3 2.12673 0.00014 0.00000 0.01070 0.01067 2.13741 A4 2.08485 0.00168 0.00000 0.01762 0.01750 2.10236 A5 1.17450 0.00075 0.00000 0.00515 0.00518 1.17968 A6 1.18074 0.00050 0.00000 -0.00188 -0.00180 1.17894 A7 2.10364 -0.00086 0.00000 -0.02465 -0.02473 2.07891 A8 2.05983 0.00012 0.00000 0.01304 0.01301 2.07284 A9 1.77162 0.00029 0.00000 0.00553 0.00547 1.77709 A10 2.21058 0.00082 0.00000 0.01035 0.01008 2.22065 A11 1.98704 0.00020 0.00000 -0.00020 -0.00026 1.98679 A12 1.74246 0.00009 0.00000 0.01305 0.01310 1.75557 A13 1.67860 0.00069 0.00000 0.00450 0.00437 1.68298 A14 1.45429 0.00011 0.00000 -0.01581 -0.01578 1.43851 A15 2.08333 -0.00067 0.00000 -0.00700 -0.00726 2.07607 A16 2.09531 -0.00087 0.00000 -0.01882 -0.01933 2.07598 A17 1.76917 0.00090 0.00000 0.00868 0.00861 1.77778 A18 1.98806 0.00060 0.00000 0.00080 0.00012 1.98818 A19 1.66996 0.00029 0.00000 0.01105 0.01110 1.68106 A20 1.72265 0.00070 0.00000 0.03084 0.03119 1.75384 A21 2.14160 -0.00025 0.00000 -0.00357 -0.00352 2.13808 A22 1.17243 -0.00023 0.00000 0.00699 0.00690 1.17933 A23 1.17846 0.00017 0.00000 0.00053 0.00050 1.17896 A24 2.06982 0.00006 0.00000 -0.00628 -0.00627 2.06355 A25 2.06363 0.00017 0.00000 -0.00111 -0.00110 2.06253 A26 2.09536 -0.00027 0.00000 0.00763 0.00758 2.10294 A27 1.78004 -0.00093 0.00000 -0.00261 -0.00265 1.77739 A28 1.67223 0.00069 0.00000 0.01102 0.01084 1.68306 A29 2.08315 0.00065 0.00000 -0.00301 -0.00290 2.08025 A30 2.05977 -0.00001 0.00000 0.01222 0.01228 2.07205 A31 1.99093 -0.00031 0.00000 -0.00549 -0.00563 1.98531 A32 1.20754 -0.00057 0.00000 -0.00533 -0.00540 1.20214 A33 1.77708 -0.00097 0.00000 0.00052 0.00047 1.77755 A34 1.67198 0.00014 0.00000 0.01025 0.01024 1.68222 A35 1.75139 0.00064 0.00000 0.00096 0.00102 1.75240 A36 2.08223 -0.00060 0.00000 -0.00753 -0.00750 2.07473 A37 2.07353 0.00101 0.00000 0.00578 0.00573 2.07926 A38 1.99122 -0.00030 0.00000 -0.00475 -0.00478 1.98644 D1 0.32797 0.00021 0.00000 -0.01174 -0.01186 0.31611 D2 2.90639 -0.00077 0.00000 -0.03441 -0.03434 2.87205 D3 -1.57114 0.00026 0.00000 -0.02140 -0.02132 -1.59246 D4 -1.57198 0.00010 0.00000 -0.03807 -0.03812 -1.61010 D5 3.11665 0.00065 0.00000 -0.01209 -0.01234 3.10431 D6 -0.58811 -0.00032 0.00000 -0.03476 -0.03482 -0.62293 D7 1.21755 0.00070 0.00000 -0.02176 -0.02180 1.19574 D8 1.21670 0.00055 0.00000 -0.03842 -0.03860 1.17810 D9 2.33486 0.00087 0.00000 0.00518 0.00490 2.33976 D10 -1.36990 -0.00011 0.00000 -0.01749 -0.01758 -1.38748 D11 0.43576 0.00092 0.00000 -0.00448 -0.00456 0.43120 D12 0.43491 0.00076 0.00000 -0.02115 -0.02136 0.41355 D13 -2.90245 0.00098 0.00000 0.02943 0.02929 -2.87316 D14 -0.29088 -0.00081 0.00000 -0.02291 -0.02275 -0.31364 D15 1.57891 0.00030 0.00000 0.01316 0.01315 1.59206 D16 0.59064 0.00060 0.00000 0.03098 0.03095 0.62160 D17 -3.08098 -0.00120 0.00000 -0.02136 -0.02109 -3.10207 D18 -1.21119 -0.00009 0.00000 0.01471 0.01482 -1.19637 D19 1.36987 0.00049 0.00000 0.01668 0.01656 1.38643 D20 -2.30175 -0.00130 0.00000 -0.03566 -0.03548 -2.33723 D21 -0.43196 -0.00019 0.00000 0.00041 0.00043 -0.43153 D22 -3.13893 -0.00021 0.00000 -0.00110 -0.00110 -3.14003 D23 1.21929 -0.00022 0.00000 0.00203 0.00207 1.22136 D24 -1.21824 0.00014 0.00000 -0.00142 -0.00143 -1.21967 D25 1.20822 0.00051 0.00000 0.01240 0.01230 1.22052 D26 -0.71674 0.00050 0.00000 0.01553 0.01548 -0.70126 D27 3.12891 0.00086 0.00000 0.01208 0.01198 3.14089 D28 -1.20813 -0.00070 0.00000 -0.01115 -0.01108 -1.21921 D29 -3.13309 -0.00071 0.00000 -0.00802 -0.00791 -3.14100 D30 0.71256 -0.00035 0.00000 -0.01147 -0.01141 0.70115 D31 -0.98146 0.00051 0.00000 0.02158 0.02151 -0.95995 D32 1.11789 0.00049 0.00000 0.03715 0.03713 1.15502 D33 3.13481 0.00131 0.00000 0.04149 0.04149 -3.10688 D34 -1.04902 0.00129 0.00000 0.05706 0.05710 -0.99192 D35 1.11784 0.00092 0.00000 0.03795 0.03791 1.15575 D36 -3.06599 0.00090 0.00000 0.05352 0.05352 -3.01247 D37 -0.77970 -0.00075 0.00000 -0.03884 -0.03853 -0.81823 D38 0.97102 -0.00075 0.00000 -0.01062 -0.01061 0.96041 D39 -1.15113 0.00008 0.00000 -0.00599 -0.00602 -1.15715 D40 3.11060 0.00023 0.00000 -0.00384 -0.00388 3.10671 D41 -1.14975 -0.00035 0.00000 -0.00865 -0.00852 -1.15827 D42 3.01128 0.00048 0.00000 -0.00402 -0.00393 3.00736 D43 0.98983 0.00063 0.00000 -0.00187 -0.00179 0.98804 D44 3.12122 -0.00116 0.00000 -0.01749 -0.01744 3.10378 D45 0.99907 -0.00033 0.00000 -0.01285 -0.01285 0.98622 D46 -1.02239 -0.00018 0.00000 -0.01071 -0.01071 -1.03310 D47 0.43951 -0.00015 0.00000 -0.00827 -0.00829 0.43122 D48 2.37082 -0.00089 0.00000 -0.02887 -0.02885 2.34196 D49 -1.36361 -0.00041 0.00000 -0.02397 -0.02386 -1.38747 D50 -1.58492 0.00024 0.00000 -0.00821 -0.00823 -1.59315 D51 0.34638 -0.00050 0.00000 -0.02882 -0.02879 0.31759 D52 2.89514 -0.00001 0.00000 -0.02391 -0.02380 2.87135 D53 1.20246 0.00017 0.00000 -0.00772 -0.00782 1.19464 D54 3.13376 -0.00058 0.00000 -0.02833 -0.02838 3.10538 D55 -0.60067 -0.00009 0.00000 -0.02342 -0.02338 -0.62405 D56 -0.43530 0.00095 0.00000 0.00387 0.00388 -0.43142 D57 1.37353 0.00029 0.00000 0.01384 0.01379 1.38731 D58 -2.33655 0.00039 0.00000 0.00000 -0.00003 -2.33658 D59 1.59277 0.00070 0.00000 0.00018 0.00024 1.59301 D60 -2.88159 0.00004 0.00000 0.01015 0.01015 -2.87145 D61 -0.30848 0.00014 0.00000 -0.00369 -0.00367 -0.31215 D62 -1.19584 0.00079 0.00000 0.00073 0.00086 -1.19498 D63 0.61298 0.00013 0.00000 0.01070 0.01077 0.62375 D64 -3.09710 0.00023 0.00000 -0.00314 -0.00305 -3.10014 D65 -2.30350 0.00083 0.00000 0.00377 0.00430 -2.29920 D66 1.40879 0.00027 0.00000 -0.00666 -0.00622 1.40257 Item Value Threshold Converged? Maximum Force 0.006125 0.000450 NO RMS Force 0.000922 0.000300 NO Maximum Displacement 0.063755 0.001800 NO RMS Displacement 0.014262 0.001200 NO Predicted change in Energy=-4.103913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.797639 -0.786533 0.141303 2 1 0 -2.872370 -0.770452 0.185585 3 6 0 -1.189113 -0.679496 -1.102576 4 1 0 -1.757031 -0.296243 -1.931760 5 1 0 -0.142240 -0.443092 -1.147255 6 6 0 -1.104336 -1.318829 1.220803 7 1 0 -0.052276 -1.121893 1.311240 8 1 0 -1.610951 -1.424480 2.164085 9 6 0 -0.313501 -3.154714 -0.563278 10 1 0 0.761299 -3.171866 -0.606388 11 6 0 -1.006059 -2.622353 -1.643340 12 1 0 -0.503882 -2.519048 -2.589343 13 1 0 -2.057829 -2.822372 -1.731413 14 6 0 -0.921836 -3.260510 0.681236 15 1 0 -1.968761 -3.496518 0.728476 16 1 0 -0.352949 -3.640357 1.511774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075764 0.000000 3 C 1.388883 2.121553 0.000000 4 H 2.130639 2.439673 1.075620 0.000000 5 H 2.125718 3.055689 1.074163 1.801267 0.000000 6 C 1.389003 2.120929 2.411229 3.377921 2.701896 7 H 2.127795 3.056721 2.704556 3.755654 2.552070 8 H 2.129197 2.435856 3.376985 4.250907 3.753026 9 C 2.882252 3.576774 2.680344 3.482439 2.779074 10 H 3.577292 4.426914 3.203470 4.045715 2.924915 11 C 2.679885 3.202752 2.025001 2.461286 2.396134 12 H 3.483079 4.045683 2.462513 2.635082 2.553428 13 H 2.778381 2.923822 2.396252 2.551852 3.109935 14 C 2.679389 3.201663 3.148819 4.038834 3.448042 15 H 2.778142 2.922786 3.449090 4.166947 4.022183 16 H 3.479890 4.042601 4.037412 5.001247 4.163813 6 7 8 9 10 6 C 0.000000 7 H 1.074148 0.000000 8 H 1.075919 1.802324 0.000000 9 C 2.679335 2.777483 3.480746 0.000000 10 H 3.202026 2.922600 4.044311 1.075801 0.000000 11 C 3.148357 3.448278 4.036989 1.389094 2.121506 12 H 4.039590 4.167797 5.001876 2.131961 2.441099 13 H 3.447517 4.021394 4.162776 2.125481 3.055374 14 C 2.023504 2.393057 2.458603 1.389273 2.121032 15 H 2.394149 3.106666 2.546045 2.127285 3.056221 16 H 2.457385 2.544264 2.630246 2.131489 2.438779 11 12 13 14 15 11 C 0.000000 12 H 1.076000 0.000000 13 H 1.074237 1.800778 0.000000 14 C 2.412052 3.379518 2.702465 0.000000 15 H 2.704898 3.756227 2.552148 1.074236 0.000000 16 H 3.378999 4.254324 3.754194 1.075969 1.801414 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413824 -0.000712 -0.278575 2 1 0 -1.805030 -0.001728 -1.280685 3 6 0 -0.980280 1.205265 0.256827 4 1 0 -1.303961 2.125503 -0.196330 5 1 0 -0.826639 1.274359 1.317698 6 6 0 -0.977940 -1.205964 0.256872 7 1 0 -0.822008 -1.277707 1.317216 8 1 0 -1.299927 -2.125401 -0.199815 9 6 0 1.414125 0.000852 0.278271 10 1 0 1.806018 0.000453 1.280153 11 6 0 0.978581 1.206637 -0.256486 12 1 0 1.301888 2.128230 0.195081 13 1 0 0.824921 1.275276 -1.317458 14 6 0 0.979359 -1.205415 -0.256497 15 1 0 0.824677 -1.276871 -1.317133 16 1 0 1.299939 -2.126092 0.198797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5924499 4.0232953 2.4684818 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6725795972 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\chair_ts_guess_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000061 0.000223 0.001745 Ang= -0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619315020 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130368 -0.000234704 -0.000111392 2 1 -0.000048476 0.000016433 -0.000038890 3 6 0.000304887 -0.000203745 -0.000038620 4 1 -0.000208900 -0.000005755 -0.000160607 5 1 0.000089835 -0.000107752 -0.000185685 6 6 -0.000225898 -0.000416231 0.000095394 7 1 -0.000031021 0.000139963 0.000038948 8 1 0.000165774 0.000019075 0.000140045 9 6 0.000243799 0.000267808 0.000185135 10 1 0.000053807 0.000047166 -0.000036622 11 6 -0.000490777 -0.000089769 0.000065864 12 1 0.000256220 0.000103751 0.000216785 13 1 -0.000114337 0.000252481 -0.000054277 14 6 -0.000229537 0.000357702 0.000077315 15 1 -0.000002935 0.000010616 -0.000006138 16 1 0.000107191 -0.000157038 -0.000187254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490777 RMS 0.000178969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282733 RMS 0.000083004 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05927 0.00400 0.01016 0.01129 0.01374 Eigenvalues --- 0.01496 0.01633 0.01855 0.01962 0.02239 Eigenvalues --- 0.02524 0.03003 0.03036 0.03132 0.03736 Eigenvalues --- 0.04673 0.05414 0.05469 0.06011 0.06221 Eigenvalues --- 0.06576 0.07054 0.07342 0.07624 0.08437 Eigenvalues --- 0.08927 0.09872 0.13156 0.29971 0.34495 Eigenvalues --- 0.36609 0.38860 0.39095 0.39260 0.39704 Eigenvalues --- 0.39817 0.39864 0.39994 0.40232 0.40423 Eigenvalues --- 0.43033 0.48687 Eigenvectors required to have negative eigenvalues: R12 R7 R8 D54 D51 1 0.49435 -0.41543 -0.22507 0.18652 0.16993 R15 D48 R3 D5 R2 1 -0.15236 0.14925 -0.14923 0.14723 0.14607 RFO step: Lambda0=1.934486266D-09 Lambda=-2.89993505D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00506519 RMS(Int)= 0.00003529 Iteration 2 RMS(Cart)= 0.00002379 RMS(Int)= 0.00001171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03290 0.00005 0.00000 0.00017 0.00017 2.03307 R2 2.62461 0.00020 0.00000 0.00165 0.00165 2.62626 R3 2.62484 0.00018 0.00000 0.00065 0.00065 2.62548 R4 5.44667 -0.00021 0.00000 -0.00734 -0.00735 5.43932 R5 2.03263 0.00023 0.00000 0.00119 0.00119 2.03381 R6 2.02987 0.00007 0.00000 0.00001 0.00001 2.02989 R7 3.82670 -0.00028 0.00000 -0.01078 -0.01080 3.81590 R8 4.65347 -0.00018 0.00000 -0.01616 -0.01619 4.63728 R9 4.97958 0.00000 0.00000 -0.00502 -0.00499 4.97460 R10 2.02984 0.00000 0.00000 0.00029 0.00029 2.03013 R11 2.03319 0.00004 0.00000 0.00021 0.00021 2.03340 R12 3.82387 -0.00017 0.00000 -0.00470 -0.00469 3.81918 R13 2.03297 0.00005 0.00000 0.00016 0.00016 2.03313 R14 2.62501 0.00006 0.00000 0.00027 0.00029 2.62529 R15 2.62534 -0.00006 0.00000 -0.00084 -0.00084 2.62450 R16 2.03334 0.00003 0.00000 -0.00086 -0.00085 2.03250 R17 2.03001 0.00007 0.00000 -0.00025 -0.00025 2.02976 R18 2.03001 0.00000 0.00000 -0.00006 -0.00006 2.02995 R19 2.03329 -0.00003 0.00000 0.00006 0.00006 2.03335 A1 2.06398 -0.00001 0.00000 -0.00190 -0.00189 2.06210 A2 2.06280 -0.00002 0.00000 -0.00043 -0.00043 2.06237 A3 2.13741 0.00000 0.00000 0.00056 0.00055 2.13796 A4 2.10236 0.00003 0.00000 0.00207 0.00206 2.10441 A5 1.17968 -0.00002 0.00000 0.00036 0.00034 1.18003 A6 1.17894 0.00004 0.00000 -0.00002 -0.00002 1.17893 A7 2.07891 0.00000 0.00000 -0.00358 -0.00359 2.07533 A8 2.07284 0.00010 0.00000 0.00533 0.00534 2.07818 A9 1.77709 -0.00005 0.00000 0.00210 0.00210 1.77919 A10 2.22065 -0.00003 0.00000 0.00361 0.00357 2.22422 A11 1.98679 -0.00005 0.00000 0.00034 0.00034 1.98712 A12 1.75557 -0.00004 0.00000 -0.00085 -0.00087 1.75470 A13 1.68298 -0.00001 0.00000 -0.00502 -0.00503 1.67795 A14 1.43851 -0.00012 0.00000 -0.01269 -0.01268 1.42583 A15 2.07607 -0.00010 0.00000 -0.00163 -0.00163 2.07444 A16 2.07598 0.00015 0.00000 0.00243 0.00243 2.07841 A17 1.77778 -0.00010 0.00000 -0.00171 -0.00172 1.77606 A18 1.98818 -0.00008 0.00000 -0.00225 -0.00225 1.98593 A19 1.68106 0.00010 0.00000 0.00455 0.00455 1.68561 A20 1.75384 0.00004 0.00000 -0.00021 -0.00021 1.75363 A21 2.13808 0.00004 0.00000 -0.00050 -0.00050 2.13758 A22 1.17933 -0.00001 0.00000 0.00089 0.00088 1.18022 A23 1.17896 -0.00001 0.00000 -0.00015 -0.00015 1.17881 A24 2.06355 0.00002 0.00000 -0.00135 -0.00134 2.06221 A25 2.06253 0.00002 0.00000 -0.00047 -0.00047 2.06206 A26 2.10294 -0.00002 0.00000 0.00155 0.00154 2.10449 A27 1.77739 -0.00001 0.00000 0.00194 0.00193 1.77933 A28 1.68306 -0.00005 0.00000 -0.00546 -0.00547 1.67760 A29 2.08025 -0.00026 0.00000 -0.00644 -0.00641 2.07384 A30 2.07205 0.00013 0.00000 0.00722 0.00722 2.07928 A31 1.98531 0.00015 0.00000 0.00330 0.00326 1.98857 A32 1.20214 -0.00009 0.00000 -0.00286 -0.00290 1.19924 A33 1.77755 0.00006 0.00000 -0.00093 -0.00093 1.77662 A34 1.68222 -0.00001 0.00000 0.00134 0.00134 1.68356 A35 1.75240 0.00007 0.00000 0.00579 0.00579 1.75820 A36 2.07473 0.00004 0.00000 0.00152 0.00152 2.07624 A37 2.07926 -0.00016 0.00000 -0.00606 -0.00606 2.07320 A38 1.98644 0.00006 0.00000 0.00134 0.00133 1.98776 D1 0.31611 -0.00001 0.00000 -0.00425 -0.00426 0.31185 D2 2.87205 0.00006 0.00000 -0.00030 -0.00029 2.87176 D3 -1.59246 0.00006 0.00000 -0.00311 -0.00310 -1.59556 D4 -1.61010 -0.00005 0.00000 -0.01129 -0.01131 -1.62141 D5 3.10431 -0.00001 0.00000 -0.00517 -0.00519 3.09912 D6 -0.62293 0.00007 0.00000 -0.00122 -0.00122 -0.62416 D7 1.19574 0.00007 0.00000 -0.00403 -0.00403 1.19171 D8 1.17810 -0.00005 0.00000 -0.01221 -0.01224 1.16586 D9 2.33976 -0.00002 0.00000 -0.00309 -0.00312 2.33665 D10 -1.38748 0.00006 0.00000 0.00086 0.00085 -1.38663 D11 0.43120 0.00005 0.00000 -0.00195 -0.00196 0.42924 D12 0.41355 -0.00006 0.00000 -0.01013 -0.01016 0.40339 D13 -2.87316 0.00005 0.00000 0.00305 0.00305 -2.87011 D14 -0.31364 -0.00001 0.00000 -0.00037 -0.00037 -0.31401 D15 1.59206 0.00003 0.00000 -0.00075 -0.00075 1.59131 D16 0.62160 0.00005 0.00000 0.00426 0.00426 0.62586 D17 -3.10207 -0.00002 0.00000 0.00084 0.00085 -3.10122 D18 -1.19637 0.00003 0.00000 0.00047 0.00047 -1.19590 D19 1.38643 0.00004 0.00000 0.00233 0.00233 1.38876 D20 -2.33723 -0.00003 0.00000 -0.00109 -0.00109 -2.33832 D21 -0.43153 0.00002 0.00000 -0.00147 -0.00147 -0.43300 D22 -3.14003 -0.00003 0.00000 0.00346 0.00346 -3.13657 D23 1.22136 -0.00004 0.00000 0.00452 0.00451 1.22587 D24 -1.21967 -0.00003 0.00000 0.00292 0.00292 -1.21675 D25 1.22052 -0.00002 0.00000 0.00567 0.00567 1.22619 D26 -0.70126 -0.00003 0.00000 0.00673 0.00671 -0.69455 D27 3.14089 -0.00001 0.00000 0.00513 0.00512 -3.13718 D28 -1.21921 -0.00003 0.00000 0.00282 0.00282 -1.21639 D29 -3.14100 -0.00004 0.00000 0.00387 0.00387 -3.13713 D30 0.70115 -0.00003 0.00000 0.00228 0.00228 0.70343 D31 -0.95995 -0.00006 0.00000 0.00734 0.00733 -0.95262 D32 1.15502 0.00006 0.00000 0.01374 0.01372 1.16874 D33 -3.10688 -0.00003 0.00000 0.01078 0.01078 -3.09611 D34 -0.99192 0.00009 0.00000 0.01718 0.01717 -0.97474 D35 1.15575 0.00002 0.00000 0.01192 0.01192 1.16767 D36 -3.01247 0.00015 0.00000 0.01832 0.01831 -2.99416 D37 -0.81823 -0.00015 0.00000 -0.01437 -0.01435 -0.83258 D38 0.96041 -0.00003 0.00000 0.00280 0.00279 0.96320 D39 -1.15715 -0.00008 0.00000 0.00102 0.00102 -1.15614 D40 3.10671 -0.00015 0.00000 -0.00196 -0.00196 3.10475 D41 -1.15827 0.00007 0.00000 0.00353 0.00353 -1.15473 D42 3.00736 0.00002 0.00000 0.00175 0.00175 3.00911 D43 0.98804 -0.00005 0.00000 -0.00122 -0.00122 0.98682 D44 3.10378 0.00012 0.00000 0.00474 0.00473 3.10851 D45 0.98622 0.00007 0.00000 0.00296 0.00296 0.98918 D46 -1.03310 -0.00001 0.00000 -0.00002 -0.00002 -1.03312 D47 0.43122 0.00008 0.00000 -0.00182 -0.00184 0.42939 D48 2.34196 0.00001 0.00000 -0.00763 -0.00764 2.33432 D49 -1.38747 0.00009 0.00000 0.00093 0.00093 -1.38654 D50 -1.59315 0.00004 0.00000 -0.00187 -0.00187 -1.59502 D51 0.31759 -0.00003 0.00000 -0.00767 -0.00768 0.30991 D52 2.87135 0.00005 0.00000 0.00089 0.00089 2.87224 D53 1.19464 0.00008 0.00000 -0.00282 -0.00283 1.19181 D54 3.10538 0.00001 0.00000 -0.00862 -0.00863 3.09675 D55 -0.62405 0.00009 0.00000 -0.00006 -0.00006 -0.62411 D56 -0.43142 -0.00005 0.00000 -0.00183 -0.00183 -0.43325 D57 1.38731 -0.00001 0.00000 -0.00026 -0.00026 1.38705 D58 -2.33658 -0.00012 0.00000 -0.00574 -0.00574 -2.34232 D59 1.59301 -0.00001 0.00000 -0.00237 -0.00237 1.59064 D60 -2.87145 0.00003 0.00000 -0.00080 -0.00081 -2.87225 D61 -0.31215 -0.00007 0.00000 -0.00628 -0.00628 -0.31843 D62 -1.19498 -0.00005 0.00000 -0.00124 -0.00124 -1.19622 D63 0.62375 -0.00001 0.00000 0.00032 0.00032 0.62407 D64 -3.10014 -0.00012 0.00000 -0.00516 -0.00515 -3.10530 D65 -2.29920 -0.00003 0.00000 -0.00289 -0.00287 -2.30208 D66 1.40257 -0.00011 0.00000 -0.01252 -0.01251 1.39006 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.022685 0.001800 NO RMS Displacement 0.005065 0.001200 NO Predicted change in Energy=-1.455236D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796256 -0.787804 0.142261 2 1 0 -2.870999 -0.770822 0.188101 3 6 0 -1.191453 -0.682832 -1.104581 4 1 0 -1.766496 -0.303494 -1.931466 5 1 0 -0.144885 -0.447051 -1.158834 6 6 0 -1.102142 -1.319736 1.221861 7 1 0 -0.050269 -1.120402 1.311021 8 1 0 -1.605622 -1.424562 2.167037 9 6 0 -0.315656 -3.153925 -0.560790 10 1 0 0.759287 -3.171716 -0.602130 11 6 0 -1.004550 -2.620110 -1.642673 12 1 0 -0.491877 -2.512973 -2.582086 13 1 0 -2.056536 -2.813930 -1.739941 14 6 0 -0.925325 -3.259443 0.682597 15 1 0 -1.972508 -3.494074 0.730187 16 1 0 -0.354189 -3.645882 1.508581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075853 0.000000 3 C 1.389756 2.121237 0.000000 4 H 2.129738 2.435341 1.076248 0.000000 5 H 2.129786 3.057901 1.074170 1.801996 0.000000 6 C 1.389346 2.121042 2.413702 3.378992 2.710283 7 H 2.127227 3.056088 2.707194 3.758523 2.561745 8 H 2.131085 2.438184 3.380117 4.252106 3.761742 9 C 2.878365 3.573485 2.677504 3.479748 2.777407 10 H 3.573228 4.423543 3.201935 4.046407 2.924252 11 C 2.677710 3.202379 2.019287 2.455742 2.386485 12 H 3.478459 4.045892 2.453944 2.632443 2.532604 13 H 2.777700 2.924891 2.386132 2.534382 3.097453 14 C 2.675721 3.197406 3.147023 4.034665 3.451015 15 H 2.774999 2.918432 3.446665 4.160124 4.024047 16 H 3.480660 4.042767 4.038476 5.000009 4.170303 6 7 8 9 10 6 C 0.000000 7 H 1.074301 0.000000 8 H 1.076029 1.801223 0.000000 9 C 2.675940 2.776567 3.477895 0.000000 10 H 3.197139 2.919490 4.039014 1.075885 0.000000 11 C 3.147388 3.447330 4.037885 1.389245 2.120877 12 H 4.033144 4.158191 4.997923 2.127794 2.433019 13 H 3.451920 4.025110 4.171108 2.129943 3.058020 14 C 2.021023 2.395023 2.456248 1.388828 2.120410 15 H 2.393121 3.109131 2.545982 2.127788 3.056418 16 H 2.460203 2.551362 2.633232 2.127394 2.433057 11 12 13 14 15 11 C 0.000000 12 H 1.075550 0.000000 13 H 1.074105 1.802204 0.000000 14 C 2.412862 3.376870 2.710500 0.000000 15 H 2.707622 3.758454 2.563432 1.074202 0.000000 16 H 3.377214 4.246881 3.760721 1.076002 1.802193 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412497 -0.003670 -0.276608 2 1 0 -1.805433 -0.006518 -1.278133 3 6 0 -0.979159 1.205394 0.254246 4 1 0 -1.303961 2.122148 -0.206596 5 1 0 -0.822150 1.283767 1.313985 6 6 0 -0.974572 -1.208299 0.259467 7 1 0 -0.819892 -1.277969 1.320288 8 1 0 -1.295551 -2.129930 -0.193751 9 6 0 1.412270 0.001397 0.276255 10 1 0 1.804842 -0.000314 1.277960 11 6 0 0.975009 1.208541 -0.254413 12 1 0 1.295537 2.124908 0.208558 13 1 0 0.817402 1.287483 -1.313955 14 6 0 0.978664 -1.204313 -0.259556 15 1 0 0.822128 -1.275938 -1.319875 16 1 0 1.308789 -2.121931 0.195168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886614 4.0354596 2.4712054 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7575895023 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\chair_ts_guess_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000379 -0.000671 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619307454 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239561 0.000122048 -0.000219760 2 1 -0.000008128 -0.000013500 -0.000035256 3 6 -0.000147609 -0.000117169 0.000267927 4 1 0.000234919 0.000051219 0.000101310 5 1 -0.000089757 0.000420295 0.000346922 6 6 0.000091490 -0.000105465 -0.000098574 7 1 0.000005559 -0.000182595 -0.000050128 8 1 -0.000103424 0.000160389 -0.000087530 9 6 -0.000359314 0.000094919 -0.000454304 10 1 -0.000033220 -0.000057523 -0.000050785 11 6 0.000087458 0.000359118 0.000221672 12 1 -0.000184843 -0.000125317 -0.000519957 13 1 0.000127974 -0.000611866 0.000046051 14 6 0.000374257 -0.000174372 0.000210638 15 1 0.000032578 -0.000002513 -0.000009533 16 1 -0.000267502 0.000182331 0.000331306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611866 RMS 0.000223262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416936 RMS 0.000121193 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05975 -0.00038 0.01001 0.01146 0.01425 Eigenvalues --- 0.01531 0.01797 0.01897 0.02010 0.02238 Eigenvalues --- 0.02530 0.03040 0.03120 0.03659 0.03815 Eigenvalues --- 0.04816 0.05427 0.05525 0.06021 0.06226 Eigenvalues --- 0.06582 0.07193 0.07344 0.07694 0.08493 Eigenvalues --- 0.09064 0.09946 0.13247 0.30114 0.34592 Eigenvalues --- 0.36606 0.38865 0.39096 0.39267 0.39703 Eigenvalues --- 0.39817 0.39867 0.39995 0.40235 0.40424 Eigenvalues --- 0.43217 0.48698 Eigenvectors required to have negative eigenvalues: R12 R7 R8 D54 D51 1 -0.49148 0.41152 0.20990 -0.19224 -0.17891 D48 D5 R15 R3 R2 1 -0.15902 -0.15223 0.15169 0.14732 -0.14642 RFO step: Lambda0=4.914780647D-07 Lambda=-3.81726525D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06910390 RMS(Int)= 0.00398670 Iteration 2 RMS(Cart)= 0.00324045 RMS(Int)= 0.00126530 Iteration 3 RMS(Cart)= 0.00000832 RMS(Int)= 0.00126527 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00001 0.00000 -0.00007 -0.00007 2.03300 R2 2.62626 -0.00042 0.00000 -0.01165 -0.01145 2.61480 R3 2.62548 -0.00013 0.00000 -0.00124 -0.00019 2.62529 R4 5.43932 -0.00006 0.00000 -0.02159 -0.02316 5.41616 R5 2.03381 -0.00015 0.00000 -0.00763 -0.00722 2.02659 R6 2.02989 -0.00001 0.00000 0.00080 0.00080 2.03069 R7 3.81590 0.00022 0.00000 -0.05640 -0.05796 3.75794 R8 4.63728 0.00025 0.00000 -0.13917 -0.14043 4.49686 R9 4.97460 0.00000 0.00000 -0.12490 -0.12334 4.85125 R10 2.03013 -0.00003 0.00000 0.00000 0.00000 2.03014 R11 2.03340 -0.00004 0.00000 -0.00025 -0.00025 2.03315 R12 3.81918 -0.00010 0.00000 -0.06807 -0.06703 3.75214 R13 2.03313 -0.00003 0.00000 -0.00105 -0.00105 2.03207 R14 2.62529 -0.00009 0.00000 -0.00018 0.00081 2.62610 R15 2.62450 0.00035 0.00000 0.01173 0.01240 2.63690 R16 2.03250 0.00023 0.00000 0.00330 0.00338 2.03588 R17 2.02976 -0.00002 0.00000 0.00160 0.00160 2.03136 R18 2.02995 -0.00003 0.00000 0.00189 0.00189 2.03184 R19 2.03335 0.00005 0.00000 -0.00005 -0.00005 2.03330 A1 2.06210 -0.00002 0.00000 0.00723 0.00880 2.07090 A2 2.06237 -0.00004 0.00000 -0.00976 -0.00936 2.05301 A3 2.13796 0.00000 0.00000 0.00716 0.00633 2.14429 A4 2.10441 0.00007 0.00000 -0.00717 -0.00999 2.09442 A5 1.18003 0.00005 0.00000 0.00816 0.00653 1.18655 A6 1.17893 0.00000 0.00000 -0.03669 -0.03695 1.14197 A7 2.07533 -0.00001 0.00000 -0.00580 -0.00552 2.06980 A8 2.07818 -0.00016 0.00000 -0.01152 -0.01161 2.06657 A9 1.77919 0.00003 0.00000 0.03901 0.03802 1.81721 A10 2.22422 0.00007 0.00000 0.05650 0.05315 2.27738 A11 1.98712 0.00005 0.00000 -0.00256 -0.00269 1.98443 A12 1.75470 0.00003 0.00000 -0.02392 -0.02416 1.73054 A13 1.67795 0.00015 0.00000 0.01931 0.01938 1.69733 A14 1.42583 0.00026 0.00000 -0.02843 -0.02772 1.39810 A15 2.07444 0.00009 0.00000 -0.00288 -0.00217 2.07227 A16 2.07841 -0.00016 0.00000 -0.00830 -0.00818 2.07023 A17 1.77606 0.00010 0.00000 -0.00321 -0.00645 1.76961 A18 1.98593 0.00006 0.00000 0.00051 -0.00003 1.98590 A19 1.68561 -0.00009 0.00000 0.01453 0.01524 1.70085 A20 1.75363 0.00001 0.00000 0.00874 0.01055 1.76418 A21 2.13758 -0.00006 0.00000 -0.02188 -0.02203 2.11554 A22 1.18022 0.00001 0.00000 0.01460 0.01336 1.19357 A23 1.17881 0.00002 0.00000 -0.01840 -0.01955 1.15925 A24 2.06221 0.00000 0.00000 0.01004 0.01173 2.07394 A25 2.06206 -0.00002 0.00000 -0.00783 -0.00764 2.05442 A26 2.10449 0.00001 0.00000 -0.00896 -0.01150 2.09299 A27 1.77933 -0.00005 0.00000 0.02570 0.02335 1.80268 A28 1.67760 0.00020 0.00000 0.03341 0.03328 1.71088 A29 2.07384 0.00030 0.00000 0.02470 0.02845 2.10229 A30 2.07928 -0.00020 0.00000 -0.01298 -0.01340 2.06588 A31 1.98857 -0.00016 0.00000 -0.01552 -0.01774 1.97083 A32 1.19924 0.00007 0.00000 0.00943 0.00782 1.20707 A33 1.77662 -0.00010 0.00000 -0.03303 -0.03465 1.74196 A34 1.68356 0.00005 0.00000 0.04815 0.04757 1.73113 A35 1.75820 -0.00014 0.00000 -0.03665 -0.03357 1.72463 A36 2.07624 -0.00011 0.00000 -0.02393 -0.02300 2.05324 A37 2.07320 0.00033 0.00000 0.04813 0.04726 2.12045 A38 1.98776 -0.00012 0.00000 -0.01229 -0.01214 1.97562 D1 0.31185 0.00000 0.00000 -0.05400 -0.05434 0.25750 D2 2.87176 -0.00020 0.00000 -0.09163 -0.09042 2.78133 D3 -1.59556 -0.00005 0.00000 -0.04819 -0.04757 -1.64312 D4 -1.62141 0.00009 0.00000 -0.10180 -0.10338 -1.72479 D5 3.09912 0.00001 0.00000 -0.08642 -0.08788 3.01124 D6 -0.62416 -0.00018 0.00000 -0.12406 -0.12396 -0.74811 D7 1.19171 -0.00004 0.00000 -0.08062 -0.08110 1.11061 D8 1.16586 0.00010 0.00000 -0.13423 -0.13691 1.02895 D9 2.33665 0.00002 0.00000 -0.04397 -0.04609 2.29056 D10 -1.38663 -0.00017 0.00000 -0.08160 -0.08217 -1.46880 D11 0.42924 -0.00003 0.00000 -0.03816 -0.03931 0.38993 D12 0.40339 0.00011 0.00000 -0.09177 -0.09513 0.30826 D13 -2.87011 -0.00007 0.00000 -0.04124 -0.04169 -2.91180 D14 -0.31401 -0.00007 0.00000 -0.06067 -0.06033 -0.37434 D15 1.59131 -0.00005 0.00000 -0.05559 -0.05512 1.53619 D16 0.62586 -0.00008 0.00000 -0.01217 -0.01210 0.61376 D17 -3.10122 -0.00009 0.00000 -0.03160 -0.03074 -3.13196 D18 -1.19590 -0.00007 0.00000 -0.02652 -0.02553 -1.22143 D19 1.38876 -0.00007 0.00000 -0.03696 -0.03717 1.35160 D20 -2.33832 -0.00008 0.00000 -0.05639 -0.05581 -2.39413 D21 -0.43300 -0.00006 0.00000 -0.05131 -0.05060 -0.48359 D22 -3.13657 0.00000 0.00000 0.12940 0.12917 -3.00740 D23 1.22587 -0.00002 0.00000 0.10511 0.10402 1.32989 D24 -1.21675 0.00000 0.00000 0.11484 0.11514 -1.10161 D25 1.22619 0.00000 0.00000 0.11787 0.11634 1.34253 D26 -0.69455 -0.00002 0.00000 0.09359 0.09119 -0.60337 D27 -3.13718 0.00000 0.00000 0.10332 0.10231 -3.03487 D28 -1.21639 -0.00005 0.00000 0.09681 0.09680 -1.11960 D29 -3.13713 -0.00006 0.00000 0.07253 0.07164 -3.06549 D30 0.70343 -0.00005 0.00000 0.08225 0.08277 0.78619 D31 -0.95262 0.00003 0.00000 0.11035 0.10938 -0.84324 D32 1.16874 -0.00013 0.00000 0.11374 0.11305 1.28179 D33 -3.09611 0.00002 0.00000 0.11157 0.11122 -2.98489 D34 -0.97474 -0.00014 0.00000 0.11496 0.11489 -0.85986 D35 1.16767 -0.00008 0.00000 0.11424 0.11435 1.28201 D36 -2.99416 -0.00024 0.00000 0.11763 0.11802 -2.87614 D37 -0.83258 0.00019 0.00000 -0.08970 -0.08774 -0.92032 D38 0.96320 -0.00005 0.00000 0.11577 0.11570 1.07890 D39 -1.15614 0.00007 0.00000 0.13448 0.13497 -1.02116 D40 3.10475 0.00022 0.00000 0.14247 0.14329 -3.03514 D41 -1.15473 -0.00015 0.00000 0.11509 0.11493 -1.03981 D42 3.00911 -0.00002 0.00000 0.13380 0.13420 -3.13987 D43 0.98682 0.00012 0.00000 0.14178 0.14252 1.12934 D44 3.10851 -0.00018 0.00000 0.10887 0.10840 -3.06627 D45 0.98918 -0.00006 0.00000 0.12759 0.12768 1.11686 D46 -1.03312 0.00008 0.00000 0.13557 0.13600 -0.89712 D47 0.42939 -0.00008 0.00000 -0.04268 -0.04382 0.38557 D48 2.33432 -0.00005 0.00000 -0.08218 -0.08258 2.25175 D49 -1.38654 -0.00022 0.00000 -0.09424 -0.09347 -1.48001 D50 -1.59502 -0.00002 0.00000 -0.02126 -0.02164 -1.61666 D51 0.30991 0.00001 0.00000 -0.06077 -0.06040 0.24951 D52 2.87224 -0.00016 0.00000 -0.07283 -0.07130 2.80094 D53 1.19181 -0.00005 0.00000 -0.04394 -0.04566 1.14615 D54 3.09675 -0.00002 0.00000 -0.08345 -0.08442 3.01233 D55 -0.62411 -0.00019 0.00000 -0.09550 -0.09531 -0.71943 D56 -0.43325 0.00005 0.00000 -0.04268 -0.04136 -0.47460 D57 1.38705 0.00000 0.00000 -0.01419 -0.01391 1.37313 D58 -2.34232 0.00015 0.00000 0.00352 0.00451 -2.33781 D59 1.59064 -0.00001 0.00000 -0.07357 -0.07264 1.51800 D60 -2.87225 -0.00006 0.00000 -0.04508 -0.04519 -2.91745 D61 -0.31843 0.00009 0.00000 -0.02736 -0.02677 -0.34520 D62 -1.19622 0.00002 0.00000 -0.05443 -0.05274 -1.24897 D63 0.62407 -0.00003 0.00000 -0.02594 -0.02530 0.59877 D64 -3.10530 0.00012 0.00000 -0.00823 -0.00687 -3.11217 D65 -2.30208 0.00008 0.00000 -0.03633 -0.03274 -2.33482 D66 1.39006 0.00026 0.00000 -0.02481 -0.02273 1.36733 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.283612 0.001800 NO RMS Displacement 0.068858 0.001200 NO Predicted change in Energy=-1.184986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.780504 -0.791923 0.162443 2 1 0 -2.851001 -0.780061 0.268661 3 6 0 -1.238851 -0.708643 -1.108104 4 1 0 -1.871330 -0.397240 -1.916247 5 1 0 -0.218855 -0.385825 -1.208827 6 6 0 -1.036098 -1.338075 1.200507 7 1 0 0.024957 -1.170879 1.218725 8 1 0 -1.482401 -1.400151 2.177499 9 6 0 -0.313262 -3.152594 -0.536845 10 1 0 0.761789 -3.166813 -0.517074 11 6 0 -0.955961 -2.603807 -1.640003 12 1 0 -0.411406 -2.411680 -2.549512 13 1 0 -1.983772 -2.865656 -1.814817 14 6 0 -0.986020 -3.253924 0.681447 15 1 0 -2.042489 -3.451713 0.652949 16 1 0 -0.504270 -3.649773 1.558344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075818 0.000000 3 C 1.383695 2.121228 0.000000 4 H 2.117776 2.424898 1.072426 0.000000 5 H 2.117556 3.044107 1.074592 1.797567 0.000000 6 C 1.389245 2.115086 2.401453 3.361092 2.716534 7 H 2.125801 3.053930 2.687937 3.744659 2.562960 8 H 2.125855 2.429246 3.366405 4.232712 3.754013 9 C 2.866107 3.566212 2.675061 3.452869 2.848768 10 H 3.544729 4.400706 3.224047 4.069587 3.028874 11 C 2.685444 3.249650 1.988616 2.404819 2.376696 12 H 3.442781 4.068894 2.379634 2.567172 2.436924 13 H 2.872498 3.072893 2.388945 2.473057 3.103501 14 C 2.638564 3.125467 3.121678 3.961368 3.519612 15 H 2.717299 2.817639 3.357316 3.994980 4.023868 16 H 3.427043 3.925006 4.037301 4.951828 4.288595 6 7 8 9 10 6 C 0.000000 7 H 1.074302 0.000000 8 H 1.075896 1.801094 0.000000 9 C 2.614070 2.669010 3.435928 0.000000 10 H 3.086546 2.745847 3.926603 1.075327 0.000000 11 C 3.110787 3.344819 4.037233 1.389671 2.128053 12 H 3.950381 3.991192 4.951247 2.146955 2.465242 13 H 3.510523 4.013682 4.282250 2.122770 3.051711 14 C 1.985549 2.376935 2.433318 1.395387 2.121056 15 H 2.404185 3.129958 2.616649 2.120213 3.051900 16 H 2.398923 2.557408 2.529998 2.161824 2.478611 11 12 13 14 15 11 C 0.000000 12 H 1.077339 0.000000 13 H 1.074952 1.793936 0.000000 14 C 2.410951 3.388016 2.716173 0.000000 15 H 2.675279 3.741371 2.537081 1.075202 0.000000 16 H 3.395216 4.291384 3.765897 1.075977 1.795852 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406322 -0.113096 -0.267648 2 1 0 -1.801164 -0.201246 -1.264500 3 6 0 -1.050535 1.140898 0.196599 4 1 0 -1.393444 2.003382 -0.340645 5 1 0 -0.981844 1.292449 1.258231 6 6 0 -0.854447 -1.249868 0.309573 7 1 0 -0.651918 -1.246960 1.364607 8 1 0 -1.139945 -2.213359 -0.074783 9 6 0 1.400367 0.072417 0.282488 10 1 0 1.774265 0.036690 1.290086 11 6 0 0.893311 1.272176 -0.201929 12 1 0 1.079267 2.194852 0.322235 13 1 0 0.819799 1.402881 -1.266369 14 6 0 1.026941 -1.132453 -0.314124 15 1 0 0.856128 -1.131584 -1.375670 16 1 0 1.382963 -2.077550 0.057047 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6060207 4.1162765 2.5107033 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8282573738 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\chair_ts_guess_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999472 0.000021 0.000144 -0.032482 Ang= 3.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724677. 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) = -231.617039960 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004549925 -0.002114346 0.003262445 2 1 -0.000215882 -0.000163973 -0.000527885 3 6 0.001483810 0.004380723 -0.002868201 4 1 -0.001130844 0.003833420 -0.001815819 5 1 0.001029998 -0.002669034 -0.000964802 6 6 -0.002395400 0.002564934 0.003784571 7 1 -0.000029577 0.000342894 0.000802885 8 1 0.000202056 -0.000494509 0.000639257 9 6 0.002862485 -0.003624421 0.003122640 10 1 0.000521769 0.001007731 -0.000635917 11 6 -0.000839550 -0.000593147 -0.001878945 12 1 0.001936308 -0.005614653 0.001263337 13 1 -0.001261877 0.002643638 0.001596911 14 6 -0.000541353 0.001714438 -0.003832488 15 1 -0.000236765 0.001003782 0.001349680 16 1 0.003164745 -0.002217478 -0.003297668 ------------------------------------------------------------------- Cartesian Forces: Max 0.005614653 RMS 0.002301471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006498626 RMS 0.001247205 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05975 0.00421 0.01071 0.01216 0.01427 Eigenvalues --- 0.01530 0.01803 0.01894 0.02010 0.02242 Eigenvalues --- 0.02533 0.03038 0.03193 0.03684 0.03837 Eigenvalues --- 0.04868 0.05393 0.05514 0.06001 0.06241 Eigenvalues --- 0.06558 0.07197 0.07327 0.07724 0.08470 Eigenvalues --- 0.09209 0.09947 0.13197 0.30149 0.34774 Eigenvalues --- 0.36621 0.38881 0.39096 0.39279 0.39704 Eigenvalues --- 0.39818 0.39870 0.39993 0.40235 0.40424 Eigenvalues --- 0.43337 0.48583 Eigenvectors required to have negative eigenvalues: R12 R7 R8 D54 D51 1 0.48753 -0.41466 -0.21316 0.19172 0.17747 D48 D5 D65 R14 R2 1 0.15269 0.14974 -0.14883 0.14861 0.14823 RFO step: Lambda0=1.481041369D-05 Lambda=-3.41228537D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04281905 RMS(Int)= 0.00152394 Iteration 2 RMS(Cart)= 0.00131216 RMS(Int)= 0.00049711 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00049711 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03300 0.00016 0.00000 0.00005 0.00005 2.03305 R2 2.61480 0.00650 0.00000 0.01286 0.01292 2.62772 R3 2.62529 0.00175 0.00000 0.00085 0.00133 2.62663 R4 5.41616 0.00226 0.00000 0.02048 0.01990 5.43606 R5 2.02659 0.00184 0.00000 0.00631 0.00652 2.03311 R6 2.03069 0.00027 0.00000 -0.00015 -0.00015 2.03054 R7 3.75794 0.00034 0.00000 0.04168 0.04118 3.79912 R8 4.49686 0.00060 0.00000 0.11393 0.11337 4.61022 R9 4.85125 0.00278 0.00000 0.11662 0.11720 4.96846 R10 2.03014 0.00004 0.00000 0.00018 0.00018 2.03031 R11 2.03315 0.00053 0.00000 0.00035 0.00035 2.03350 R12 3.75214 0.00167 0.00000 0.04518 0.04556 3.79770 R13 2.03207 0.00050 0.00000 0.00100 0.00100 2.03308 R14 2.62610 0.00002 0.00000 -0.00077 -0.00048 2.62561 R15 2.63690 -0.00392 0.00000 -0.01076 -0.01054 2.62636 R16 2.03588 -0.00216 0.00000 -0.00379 -0.00373 2.03215 R17 2.03136 0.00030 0.00000 -0.00098 -0.00098 2.03039 R18 2.03184 0.00001 0.00000 -0.00157 -0.00157 2.03026 R19 2.03330 -0.00045 0.00000 0.00008 0.00008 2.03339 A1 2.07090 0.00020 0.00000 -0.00655 -0.00605 2.06485 A2 2.05301 0.00017 0.00000 0.00608 0.00617 2.05918 A3 2.14429 -0.00016 0.00000 -0.00330 -0.00365 2.14064 A4 2.09442 -0.00030 0.00000 0.00906 0.00805 2.10247 A5 1.18655 -0.00036 0.00000 -0.00138 -0.00190 1.18465 A6 1.14197 0.00041 0.00000 0.02472 0.02461 1.16659 A7 2.06980 0.00102 0.00000 0.00446 0.00464 2.07444 A8 2.06657 0.00089 0.00000 0.00969 0.00949 2.07606 A9 1.81721 -0.00134 0.00000 -0.02494 -0.02521 1.79200 A10 2.27738 -0.00209 0.00000 -0.03778 -0.03872 2.23866 A11 1.98443 -0.00104 0.00000 -0.00134 -0.00133 1.98310 A12 1.73054 0.00033 0.00000 0.01943 0.01929 1.74983 A13 1.69733 -0.00051 0.00000 -0.01552 -0.01545 1.68188 A14 1.39810 -0.00065 0.00000 0.01246 0.01267 1.41077 A15 2.07227 -0.00072 0.00000 -0.00377 -0.00344 2.06883 A16 2.07023 0.00145 0.00000 0.01166 0.01166 2.08189 A17 1.76961 -0.00127 0.00000 0.00241 0.00111 1.77073 A18 1.98590 -0.00051 0.00000 -0.00105 -0.00126 1.98464 A19 1.70085 0.00000 0.00000 -0.00771 -0.00739 1.69346 A20 1.76418 0.00089 0.00000 -0.00736 -0.00669 1.75749 A21 2.11554 0.00085 0.00000 0.01835 0.01833 2.13387 A22 1.19357 0.00012 0.00000 -0.00753 -0.00797 1.18561 A23 1.15925 -0.00055 0.00000 0.01030 0.00982 1.16908 A24 2.07394 -0.00010 0.00000 -0.00874 -0.00813 2.06581 A25 2.05442 0.00031 0.00000 0.00503 0.00510 2.05952 A26 2.09299 -0.00009 0.00000 0.00900 0.00802 2.10101 A27 1.80268 0.00078 0.00000 -0.01029 -0.01110 1.79158 A28 1.71088 -0.00116 0.00000 -0.02736 -0.02735 1.68353 A29 2.10229 -0.00254 0.00000 -0.03090 -0.02945 2.07284 A30 2.06588 0.00098 0.00000 0.01199 0.01179 2.07767 A31 1.97083 0.00130 0.00000 0.01464 0.01383 1.98466 A32 1.20707 -0.00022 0.00000 -0.01597 -0.01665 1.19042 A33 1.74196 0.00220 0.00000 0.02605 0.02552 1.76749 A34 1.73113 -0.00162 0.00000 -0.03778 -0.03809 1.69304 A35 1.72463 0.00093 0.00000 0.02912 0.03070 1.75532 A36 2.05324 0.00103 0.00000 0.01714 0.01761 2.07085 A37 2.12045 -0.00306 0.00000 -0.03821 -0.03882 2.08163 A38 1.97562 0.00114 0.00000 0.01049 0.01063 1.98625 D1 0.25750 0.00046 0.00000 0.03527 0.03514 0.29264 D2 2.78133 0.00158 0.00000 0.05661 0.05706 2.83839 D3 -1.64312 0.00048 0.00000 0.02595 0.02620 -1.61693 D4 -1.72479 -0.00005 0.00000 0.05728 0.05664 -1.66815 D5 3.01124 0.00069 0.00000 0.06116 0.06063 3.07187 D6 -0.74811 0.00181 0.00000 0.08250 0.08255 -0.66556 D7 1.11061 0.00071 0.00000 0.05185 0.05169 1.16230 D8 1.02895 0.00018 0.00000 0.08318 0.08213 1.11108 D9 2.29056 0.00010 0.00000 0.03207 0.03128 2.32183 D10 -1.46880 0.00122 0.00000 0.05341 0.05320 -1.41560 D11 0.38993 0.00012 0.00000 0.02275 0.02234 0.41227 D12 0.30826 -0.00041 0.00000 0.05408 0.05278 0.36104 D13 -2.91180 0.00028 0.00000 0.02657 0.02643 -2.88537 D14 -0.37434 0.00048 0.00000 0.03824 0.03840 -0.33594 D15 1.53619 0.00133 0.00000 0.03564 0.03578 1.57197 D16 0.61376 0.00005 0.00000 0.00369 0.00368 0.61744 D17 -3.13196 0.00025 0.00000 0.01536 0.01565 -3.11631 D18 -1.22143 0.00109 0.00000 0.01276 0.01303 -1.20840 D19 1.35160 0.00036 0.00000 0.02303 0.02294 1.37454 D20 -2.39413 0.00056 0.00000 0.03470 0.03492 -2.35921 D21 -0.48359 0.00141 0.00000 0.03209 0.03229 -0.45130 D22 -3.00740 -0.00059 0.00000 -0.07790 -0.07801 -3.08541 D23 1.32989 -0.00038 0.00000 -0.06038 -0.06076 1.26912 D24 -1.10161 -0.00071 0.00000 -0.07145 -0.07132 -1.17293 D25 1.34253 -0.00067 0.00000 -0.06989 -0.07041 1.27212 D26 -0.60337 -0.00045 0.00000 -0.05238 -0.05316 -0.65652 D27 -3.03487 -0.00078 0.00000 -0.06344 -0.06371 -3.09858 D28 -1.11960 -0.00013 0.00000 -0.05649 -0.05659 -1.17619 D29 -3.06549 0.00008 0.00000 -0.03898 -0.03934 -3.10483 D30 0.78619 -0.00025 0.00000 -0.05004 -0.04990 0.73630 D31 -0.84324 -0.00082 0.00000 -0.06339 -0.06369 -0.90692 D32 1.28179 0.00005 0.00000 -0.06371 -0.06390 1.21789 D33 -2.98489 -0.00159 0.00000 -0.06727 -0.06732 -3.05221 D34 -0.85986 -0.00072 0.00000 -0.06759 -0.06754 -0.92740 D35 1.28201 -0.00046 0.00000 -0.06640 -0.06626 1.21575 D36 -2.87614 0.00041 0.00000 -0.06672 -0.06648 -2.94262 D37 -0.92032 -0.00013 0.00000 0.05227 0.05298 -0.86734 D38 1.07890 -0.00039 0.00000 -0.06987 -0.06992 1.00898 D39 -1.02116 -0.00163 0.00000 -0.08433 -0.08406 -1.10522 D40 -3.03514 -0.00266 0.00000 -0.09324 -0.09269 -3.12783 D41 -1.03981 0.00073 0.00000 -0.06411 -0.06428 -1.10408 D42 -3.13987 -0.00052 0.00000 -0.07857 -0.07842 3.06490 D43 1.12934 -0.00155 0.00000 -0.08748 -0.08704 1.04229 D44 -3.06627 0.00105 0.00000 -0.05906 -0.05935 -3.12562 D45 1.11686 -0.00020 0.00000 -0.07352 -0.07349 1.04336 D46 -0.89712 -0.00122 0.00000 -0.08243 -0.08212 -0.97924 D47 0.38557 0.00125 0.00000 0.02713 0.02683 0.41240 D48 2.25175 0.00180 0.00000 0.06463 0.06456 2.31630 D49 -1.48001 0.00176 0.00000 0.06181 0.06222 -1.41779 D50 -1.61666 0.00020 0.00000 0.00751 0.00747 -1.60920 D51 0.24951 0.00075 0.00000 0.04501 0.04519 0.29470 D52 2.80094 0.00071 0.00000 0.04218 0.04286 2.84380 D53 1.14615 0.00061 0.00000 0.02409 0.02349 1.16965 D54 3.01233 0.00116 0.00000 0.06158 0.06122 3.07355 D55 -0.71943 0.00111 0.00000 0.05876 0.05888 -0.66054 D56 -0.47460 -0.00028 0.00000 0.02357 0.02408 -0.45052 D57 1.37313 -0.00053 0.00000 0.00025 0.00040 1.37353 D58 -2.33781 -0.00183 0.00000 -0.01628 -0.01574 -2.35354 D59 1.51800 0.00042 0.00000 0.04747 0.04783 1.56583 D60 -2.91745 0.00017 0.00000 0.02414 0.02414 -2.89331 D61 -0.34520 -0.00113 0.00000 0.00762 0.00800 -0.33720 D62 -1.24897 0.00010 0.00000 0.03402 0.03468 -1.21429 D63 0.59877 -0.00015 0.00000 0.01069 0.01099 0.60976 D64 -3.11217 -0.00144 0.00000 -0.00583 -0.00515 -3.11732 D65 -2.33482 -0.00092 0.00000 0.00950 0.01107 -2.32374 D66 1.36733 -0.00087 0.00000 0.01197 0.01295 1.38028 Item Value Threshold Converged? Maximum Force 0.006499 0.000450 NO RMS Force 0.001247 0.000300 NO Maximum Displacement 0.183654 0.001800 NO RMS Displacement 0.043033 0.001200 NO Predicted change in Energy=-2.087232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.793848 -0.790090 0.152061 2 1 0 -2.867360 -0.775910 0.221422 3 6 0 -1.213078 -0.689512 -1.107371 4 1 0 -1.810674 -0.332577 -1.927729 5 1 0 -0.175387 -0.420696 -1.181634 6 6 0 -1.078499 -1.324445 1.217285 7 1 0 -0.022877 -1.132753 1.274238 8 1 0 -1.554322 -1.415011 2.178191 9 6 0 -0.315205 -3.155290 -0.551143 10 1 0 0.760299 -3.175941 -0.569442 11 6 0 -0.983627 -2.613832 -1.642248 12 1 0 -0.448856 -2.488890 -2.566813 13 1 0 -2.028287 -2.828352 -1.772911 14 6 0 -0.948919 -3.257049 0.681588 15 1 0 -2.001752 -3.469957 0.703548 16 1 0 -0.407084 -3.658450 1.520106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075843 0.000000 3 C 1.390532 2.123630 0.000000 4 H 2.129583 2.435565 1.075876 0.000000 5 H 2.129462 3.056380 1.074515 1.799608 0.000000 6 C 1.389951 2.119589 2.413562 3.378016 2.717938 7 H 2.124391 3.053988 2.699093 3.753544 2.561560 8 H 2.133800 2.441610 3.381969 4.253934 3.765441 9 C 2.876639 3.573766 2.682467 3.478379 2.809817 10 H 3.568826 4.421032 3.219614 4.066886 2.973494 11 C 2.683661 3.224852 2.010410 2.443282 2.382281 12 H 3.476664 4.069117 2.439624 2.629194 2.504183 13 H 2.813359 2.982269 2.383725 2.510023 3.095103 14 C 2.660862 3.169892 3.140446 4.012940 3.480639 15 H 2.743911 2.870472 3.410617 4.099180 4.023371 16 H 3.467298 4.006067 4.045722 4.991900 4.223285 6 7 8 9 10 6 C 0.000000 7 H 1.074396 0.000000 8 H 1.076080 1.800590 0.000000 9 C 2.657433 2.740096 3.466013 0.000000 10 H 3.162532 2.861317 4.000978 1.075857 0.000000 11 C 3.138223 3.409182 4.044578 1.389415 2.123242 12 H 4.008962 4.095636 4.989020 2.127175 2.433841 13 H 3.479240 4.022666 4.222959 2.129379 3.057019 14 C 2.009656 2.391949 2.449374 1.389811 2.119689 15 H 2.391556 3.115149 2.568573 2.125490 3.055466 16 H 2.447463 2.566557 2.604275 2.133469 2.441682 11 12 13 14 15 11 C 0.000000 12 H 1.075365 0.000000 13 H 1.074433 1.800032 0.000000 14 C 2.411461 3.375239 2.715397 0.000000 15 H 2.696718 3.750898 2.558361 1.074369 0.000000 16 H 3.379958 4.251179 3.763154 1.076021 1.801461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412470 -0.023279 -0.274200 2 1 0 -1.808611 -0.052710 -1.274023 3 6 0 -0.989329 1.200921 0.231630 4 1 0 -1.310324 2.103788 -0.257556 5 1 0 -0.860549 1.308655 1.292945 6 6 0 -0.952109 -1.211866 0.280140 7 1 0 -0.780303 -1.251215 1.339980 8 1 0 -1.273575 -2.148395 -0.141194 9 6 0 1.410869 0.003974 0.276312 10 1 0 1.800726 -0.017649 1.278816 11 6 0 0.966567 1.217899 -0.233055 12 1 0 1.267852 2.126252 0.257387 13 1 0 0.837692 1.322276 -1.294613 14 6 0 0.977459 -1.193056 -0.281227 15 1 0 0.806004 -1.235469 -1.340978 16 1 0 1.315173 -2.123088 0.141635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912191 4.0559778 2.4798366 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9902599421 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\chair_ts_guess_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999591 0.000028 -0.000448 0.028582 Ang= 3.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.619088582 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000603426 -0.000343127 -0.000359479 2 1 -0.000082532 -0.000112301 -0.000353645 3 6 0.000256325 0.000791519 0.000756815 4 1 -0.000081033 0.000839398 0.000152531 5 1 0.000117215 -0.000559286 0.000340622 6 6 0.000121981 0.001148967 -0.000053796 7 1 0.000062146 -0.000307657 0.000428519 8 1 -0.000462842 0.000012681 -0.000293850 9 6 0.000198374 -0.000181715 0.000492094 10 1 -0.000007573 0.000087759 -0.000304680 11 6 -0.000174808 -0.000350406 -0.000458029 12 1 0.000037009 -0.000822170 -0.000793202 13 1 -0.000058070 0.000210253 0.000592292 14 6 0.000288985 -0.000267283 -0.000288848 15 1 0.000075906 -0.000198298 0.000367346 16 1 0.000312342 0.000051668 -0.000224692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148967 RMS 0.000412578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000460957 RMS 0.000168442 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05998 0.00430 0.00972 0.01211 0.01404 Eigenvalues --- 0.01531 0.01814 0.01900 0.02005 0.02252 Eigenvalues --- 0.02533 0.03055 0.03213 0.03687 0.03898 Eigenvalues --- 0.04889 0.05403 0.05542 0.06016 0.06235 Eigenvalues --- 0.06592 0.07256 0.07335 0.07754 0.08510 Eigenvalues --- 0.09226 0.09966 0.13234 0.30218 0.34749 Eigenvalues --- 0.36588 0.38880 0.39097 0.39272 0.39704 Eigenvalues --- 0.39820 0.39870 0.39995 0.40235 0.40424 Eigenvalues --- 0.43461 0.48697 Eigenvectors required to have negative eigenvalues: R12 R7 R8 D54 D51 1 0.48349 -0.41715 -0.21230 0.19032 0.17684 D48 R15 D5 R2 D65 1 0.15520 -0.14967 0.14750 0.14709 -0.14678 RFO step: Lambda0=2.094893206D-08 Lambda=-4.62541540D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02740903 RMS(Int)= 0.00065979 Iteration 2 RMS(Cart)= 0.00051289 RMS(Int)= 0.00021884 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00021884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00006 0.00000 0.00024 0.00024 2.03329 R2 2.62772 -0.00041 0.00000 -0.00429 -0.00423 2.62349 R3 2.62663 -0.00017 0.00000 -0.00191 -0.00183 2.62480 R4 5.43606 0.00026 0.00000 0.01080 0.01052 5.44658 R5 2.03311 0.00003 0.00000 -0.00034 -0.00032 2.03279 R6 2.03054 -0.00005 0.00000 -0.00083 -0.00083 2.02971 R7 3.79912 0.00026 0.00000 0.02465 0.02415 3.82327 R8 4.61022 0.00044 0.00000 0.03300 0.03281 4.64304 R9 4.96846 0.00046 0.00000 0.01327 0.01361 4.98206 R10 2.03031 0.00003 0.00000 -0.00046 -0.00046 2.02985 R11 2.03350 -0.00006 0.00000 -0.00015 -0.00015 2.03335 R12 3.79770 0.00038 0.00000 0.02430 0.02457 3.82227 R13 2.03308 0.00000 0.00000 -0.00010 -0.00010 2.03298 R14 2.62561 0.00022 0.00000 0.00028 0.00052 2.62613 R15 2.62636 -0.00026 0.00000 -0.00132 -0.00118 2.62518 R16 2.03215 0.00019 0.00000 0.00208 0.00216 2.03430 R17 2.03039 -0.00006 0.00000 -0.00040 -0.00040 2.02998 R18 2.03026 -0.00003 0.00000 -0.00031 -0.00031 2.02996 R19 2.03339 -0.00004 0.00000 -0.00028 -0.00028 2.03311 A1 2.06485 -0.00002 0.00000 -0.00035 -0.00007 2.06477 A2 2.05918 0.00008 0.00000 0.00353 0.00361 2.06279 A3 2.14064 0.00003 0.00000 0.00070 0.00061 2.14125 A4 2.10247 -0.00003 0.00000 0.00012 -0.00035 2.10212 A5 1.18465 0.00002 0.00000 -0.00476 -0.00509 1.17957 A6 1.16659 -0.00001 0.00000 0.01081 0.01077 1.17736 A7 2.07444 -0.00016 0.00000 -0.00117 -0.00110 2.07334 A8 2.07606 0.00001 0.00000 -0.00155 -0.00145 2.07461 A9 1.79200 0.00002 0.00000 -0.01226 -0.01242 1.77958 A10 2.23866 0.00003 0.00000 -0.01287 -0.01386 2.22480 A11 1.98310 0.00015 0.00000 0.00588 0.00586 1.98896 A12 1.74983 0.00013 0.00000 0.01098 0.01094 1.76077 A13 1.68188 -0.00013 0.00000 -0.00338 -0.00354 1.67834 A14 1.41077 0.00002 0.00000 0.02059 0.02087 1.43164 A15 2.06883 0.00019 0.00000 0.01140 0.01150 2.08033 A16 2.08189 -0.00018 0.00000 -0.00788 -0.00786 2.07403 A17 1.77073 0.00008 0.00000 0.00698 0.00656 1.77729 A18 1.98464 0.00003 0.00000 0.00295 0.00285 1.98749 A19 1.69346 -0.00021 0.00000 -0.01851 -0.01844 1.67502 A20 1.75749 0.00005 0.00000 -0.00032 -0.00002 1.75746 A21 2.13387 0.00003 0.00000 0.00314 0.00306 2.13693 A22 1.18561 -0.00011 0.00000 -0.00564 -0.00586 1.17974 A23 1.16908 0.00006 0.00000 0.00912 0.00901 1.17809 A24 2.06581 0.00001 0.00000 -0.00208 -0.00185 2.06396 A25 2.05952 0.00005 0.00000 0.00374 0.00378 2.06330 A26 2.10101 -0.00005 0.00000 0.00092 0.00055 2.10155 A27 1.79158 -0.00006 0.00000 -0.01297 -0.01331 1.77827 A28 1.68353 -0.00011 0.00000 -0.00231 -0.00252 1.68101 A29 2.07284 0.00015 0.00000 0.00922 0.00975 2.08258 A30 2.07767 -0.00004 0.00000 -0.00446 -0.00449 2.07318 A31 1.98466 -0.00005 0.00000 0.00074 0.00039 1.98505 A32 1.19042 0.00002 0.00000 0.01373 0.01331 1.20373 A33 1.76749 0.00003 0.00000 0.00902 0.00866 1.77615 A34 1.69304 -0.00007 0.00000 -0.00625 -0.00622 1.68682 A35 1.75532 0.00011 0.00000 -0.00301 -0.00277 1.75255 A36 2.07085 0.00002 0.00000 0.00223 0.00232 2.07317 A37 2.08163 -0.00005 0.00000 -0.00169 -0.00166 2.07997 A38 1.98625 -0.00001 0.00000 -0.00071 -0.00076 1.98549 D1 0.29264 0.00015 0.00000 0.02367 0.02358 0.31622 D2 2.83839 0.00018 0.00000 0.03131 0.03150 2.86989 D3 -1.61693 0.00004 0.00000 0.01891 0.01894 -1.59799 D4 -1.66815 0.00025 0.00000 0.05071 0.05055 -1.61760 D5 3.07187 0.00026 0.00000 0.03457 0.03427 3.10613 D6 -0.66556 0.00030 0.00000 0.04220 0.04218 -0.62338 D7 1.16230 0.00015 0.00000 0.02981 0.02963 1.19192 D8 1.11108 0.00036 0.00000 0.06160 0.06123 1.17231 D9 2.32183 0.00020 0.00000 0.02264 0.02227 2.34411 D10 -1.41560 0.00023 0.00000 0.03028 0.03019 -1.38541 D11 0.41227 0.00009 0.00000 0.01788 0.01763 0.42990 D12 0.36104 0.00030 0.00000 0.04968 0.04924 0.41028 D13 -2.88537 0.00000 0.00000 0.00784 0.00775 -2.87762 D14 -0.33594 0.00009 0.00000 0.02058 0.02061 -0.31533 D15 1.57197 0.00013 0.00000 0.02160 0.02167 1.59364 D16 0.61744 -0.00009 0.00000 -0.00224 -0.00217 0.61527 D17 -3.11631 -0.00001 0.00000 0.01050 0.01068 -3.10563 D18 -1.20840 0.00004 0.00000 0.01152 0.01174 -1.19666 D19 1.37454 -0.00002 0.00000 0.00366 0.00363 1.37817 D20 -2.35921 0.00007 0.00000 0.01640 0.01648 -2.34273 D21 -0.45130 0.00011 0.00000 0.01742 0.01754 -0.43376 D22 -3.08541 -0.00024 0.00000 -0.04946 -0.04949 -3.13491 D23 1.26912 -0.00019 0.00000 -0.04340 -0.04358 1.22554 D24 -1.17293 -0.00016 0.00000 -0.04094 -0.04090 -1.21383 D25 1.27212 -0.00023 0.00000 -0.04637 -0.04657 1.22555 D26 -0.65652 -0.00018 0.00000 -0.04031 -0.04066 -0.69719 D27 -3.09858 -0.00015 0.00000 -0.03785 -0.03798 -3.13656 D28 -1.17619 -0.00015 0.00000 -0.03963 -0.03955 -1.21574 D29 -3.10483 -0.00010 0.00000 -0.03357 -0.03364 -3.13848 D30 0.73630 -0.00007 0.00000 -0.03111 -0.03097 0.70533 D31 -0.90692 -0.00021 0.00000 -0.04847 -0.04856 -0.95548 D32 1.21789 -0.00031 0.00000 -0.05749 -0.05764 1.16025 D33 -3.05221 -0.00010 0.00000 -0.04699 -0.04701 -3.09923 D34 -0.92740 -0.00019 0.00000 -0.05602 -0.05609 -0.98349 D35 1.21575 -0.00024 0.00000 -0.05454 -0.05450 1.16125 D36 -2.94262 -0.00034 0.00000 -0.06356 -0.06358 -3.00619 D37 -0.86734 0.00024 0.00000 0.04409 0.04450 -0.82284 D38 1.00898 -0.00013 0.00000 -0.04294 -0.04293 0.96605 D39 -1.10522 -0.00014 0.00000 -0.04576 -0.04572 -1.15095 D40 -3.12783 -0.00014 0.00000 -0.04267 -0.04267 3.11268 D41 -1.10408 -0.00029 0.00000 -0.05107 -0.05101 -1.15510 D42 3.06490 -0.00030 0.00000 -0.05388 -0.05381 3.01109 D43 1.04229 -0.00029 0.00000 -0.05079 -0.05076 0.99154 D44 -3.12562 -0.00028 0.00000 -0.04909 -0.04909 3.10848 D45 1.04336 -0.00028 0.00000 -0.05190 -0.05188 0.99148 D46 -0.97924 -0.00028 0.00000 -0.04881 -0.04883 -1.02808 D47 0.41240 0.00000 0.00000 0.01721 0.01687 0.42928 D48 2.31630 0.00009 0.00000 0.01969 0.01941 2.33571 D49 -1.41779 0.00018 0.00000 0.02991 0.02988 -1.38791 D50 -1.60920 0.00002 0.00000 0.01548 0.01534 -1.59386 D51 0.29470 0.00011 0.00000 0.01795 0.01787 0.31258 D52 2.84380 0.00020 0.00000 0.02818 0.02834 2.87214 D53 1.16965 0.00003 0.00000 0.02414 0.02380 1.19344 D54 3.07355 0.00012 0.00000 0.02662 0.02633 3.09988 D55 -0.66054 0.00021 0.00000 0.03685 0.03680 -0.62374 D56 -0.45052 0.00012 0.00000 0.01695 0.01708 -0.43344 D57 1.37353 0.00006 0.00000 0.01583 0.01583 1.38936 D58 -2.35354 -0.00001 0.00000 0.01532 0.01539 -2.33815 D59 1.56583 0.00016 0.00000 0.02328 0.02334 1.58917 D60 -2.89331 0.00010 0.00000 0.02217 0.02209 -2.87121 D61 -0.33720 0.00003 0.00000 0.02165 0.02165 -0.31554 D62 -1.21429 0.00015 0.00000 0.01582 0.01603 -1.19826 D63 0.60976 0.00009 0.00000 0.01471 0.01478 0.62454 D64 -3.11732 0.00002 0.00000 0.01420 0.01434 -3.10297 D65 -2.32374 0.00008 0.00000 0.02440 0.02496 -2.29878 D66 1.38028 0.00000 0.00000 0.01660 0.01679 1.39707 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.100252 0.001800 NO RMS Displacement 0.027444 0.001200 NO Predicted change in Energy=-2.513319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.797571 -0.786732 0.141167 2 1 0 -2.872326 -0.768020 0.188792 3 6 0 -1.191930 -0.681893 -1.103648 4 1 0 -1.765576 -0.296847 -1.928154 5 1 0 -0.145183 -0.446232 -1.152819 6 6 0 -1.102160 -1.318376 1.219607 7 1 0 -0.048417 -1.129646 1.307971 8 1 0 -1.607373 -1.418572 2.164329 9 6 0 -0.311716 -3.154477 -0.561071 10 1 0 0.763210 -3.170303 -0.601623 11 6 0 -1.003142 -2.622725 -1.642925 12 1 0 -0.499665 -2.513262 -2.588120 13 1 0 -2.054623 -2.822940 -1.733753 14 6 0 -0.923789 -3.259974 0.681538 15 1 0 -1.970554 -3.497457 0.724019 16 1 0 -0.358659 -3.641300 1.513836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075973 0.000000 3 C 1.388292 2.121686 0.000000 4 H 2.126758 2.434823 1.075705 0.000000 5 H 2.126200 3.056269 1.074074 1.802535 0.000000 6 C 1.388984 2.121075 2.410536 3.375210 2.702748 7 H 2.130390 3.059052 2.706291 3.756953 2.555760 8 H 2.128046 2.434352 3.375642 4.246376 3.753254 9 C 2.882208 3.579693 2.680082 3.485495 2.777137 10 H 3.576415 4.428639 3.204182 4.051073 2.923963 11 C 2.680479 3.207642 2.023188 2.464218 2.390277 12 H 3.480584 4.048040 2.456989 2.636395 2.541330 13 H 2.779846 2.930446 2.392771 2.549997 3.103577 14 C 2.678138 3.201473 3.147267 4.037229 3.447933 15 H 2.778070 2.923950 3.445870 4.161724 4.020507 16 H 3.478972 4.041040 4.037779 5.001208 4.167144 6 7 8 9 10 6 C 0.000000 7 H 1.074151 0.000000 8 H 1.076001 1.801990 0.000000 9 C 2.677104 2.768137 3.481365 0.000000 10 H 3.197830 2.910252 4.042117 1.075806 0.000000 11 C 3.147256 3.442175 4.038596 1.389690 2.122298 12 H 4.036030 4.159031 5.001112 2.134340 2.443916 13 H 3.448657 4.017983 4.167412 2.126693 3.056560 14 C 2.022656 2.386837 2.461040 1.389188 2.121440 15 H 2.397522 3.105179 2.555025 2.126226 3.055785 16 H 2.456693 2.539101 2.631150 2.131770 2.440409 11 12 13 14 15 11 C 0.000000 12 H 1.076506 0.000000 13 H 1.074219 1.801038 0.000000 14 C 2.411537 3.380551 2.702483 0.000000 15 H 2.702492 3.755319 2.550036 1.074206 0.000000 16 H 3.379052 4.256571 3.754043 1.075873 1.800752 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414106 -0.008939 -0.277167 2 1 0 -1.809659 -0.014504 -1.277779 3 6 0 -0.985987 1.199868 0.254675 4 1 0 -1.320476 2.114438 -0.202293 5 1 0 -0.829807 1.273662 1.314768 6 6 0 -0.969974 -1.210610 0.259498 7 1 0 -0.803898 -1.281964 1.318331 8 1 0 -1.291755 -2.131833 -0.193914 9 6 0 1.414001 0.007253 0.278415 10 1 0 1.805202 0.006730 1.280573 11 6 0 0.971998 1.212115 -0.254670 12 1 0 1.284920 2.136250 0.200214 13 1 0 0.817715 1.282801 -1.315399 14 6 0 0.984845 -1.199382 -0.259822 15 1 0 0.832008 -1.267188 -1.320935 16 1 0 1.311083 -2.120230 0.190857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5943309 4.0257615 2.4698577 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7153848237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\chair_ts_guess_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000163 0.000267 0.001754 Ang= -0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619298939 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000618852 -0.000319503 0.000597349 2 1 0.000165875 0.000069215 -0.000027605 3 6 0.000090621 0.000208875 -0.000392708 4 1 0.000242507 -0.000252015 -0.000609696 5 1 -0.000026214 0.000250588 -0.000098759 6 6 -0.000572570 -0.000839498 0.000519142 7 1 -0.000242968 0.000777811 -0.000116624 8 1 0.000256872 -0.000235899 0.000171208 9 6 -0.000056972 0.000406332 -0.000548905 10 1 0.000031283 0.000080926 -0.000035646 11 6 -0.000407173 0.000265511 -0.000044399 12 1 0.000189131 -0.000387463 0.000595516 13 1 -0.000052264 -0.000055382 -0.000024079 14 6 -0.000372436 -0.000109657 0.000037882 15 1 -0.000111727 0.000232662 0.000119313 16 1 0.000247184 -0.000092503 -0.000141991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839498 RMS 0.000334335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000925821 RMS 0.000195118 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05831 0.00417 0.00796 0.01166 0.01373 Eigenvalues --- 0.01544 0.01756 0.01909 0.02033 0.02414 Eigenvalues --- 0.02775 0.03047 0.03418 0.03719 0.04058 Eigenvalues --- 0.04964 0.05448 0.05610 0.06095 0.06268 Eigenvalues --- 0.06669 0.07349 0.07429 0.08359 0.08538 Eigenvalues --- 0.09672 0.09924 0.13443 0.30281 0.35039 Eigenvalues --- 0.36667 0.38922 0.39100 0.39315 0.39706 Eigenvalues --- 0.39848 0.39872 0.40004 0.40281 0.40428 Eigenvalues --- 0.43567 0.48728 Eigenvectors required to have negative eigenvalues: R12 R7 R8 D54 D51 1 -0.48576 0.41354 0.21785 -0.18762 -0.17575 D48 R15 D5 R3 D65 1 -0.15397 0.15032 -0.14591 0.14574 0.14512 RFO step: Lambda0=9.707174637D-09 Lambda=-4.61358893D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00343441 RMS(Int)= 0.00001257 Iteration 2 RMS(Cart)= 0.00001144 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03329 -0.00017 0.00000 -0.00026 -0.00026 2.03304 R2 2.62349 0.00093 0.00000 0.00185 0.00185 2.62534 R3 2.62480 0.00013 0.00000 0.00020 0.00020 2.62500 R4 5.44658 -0.00028 0.00000 -0.00443 -0.00443 5.44215 R5 2.03279 0.00030 0.00000 0.00055 0.00055 2.03334 R6 2.02971 0.00003 0.00000 0.00028 0.00028 2.02999 R7 3.82327 -0.00009 0.00000 -0.00272 -0.00272 3.82055 R8 4.64304 0.00000 0.00000 0.00211 0.00210 4.64514 R9 4.98206 -0.00007 0.00000 -0.00682 -0.00681 4.97525 R10 2.02985 -0.00011 0.00000 0.00010 0.00010 2.02995 R11 2.03335 0.00005 0.00000 -0.00009 -0.00009 2.03326 R12 3.82227 -0.00005 0.00000 -0.00105 -0.00105 3.82121 R13 2.03298 0.00003 0.00000 0.00009 0.00009 2.03307 R14 2.62613 -0.00036 0.00000 -0.00093 -0.00093 2.62520 R15 2.62518 0.00019 0.00000 -0.00008 -0.00008 2.62510 R16 2.03430 -0.00040 0.00000 -0.00109 -0.00109 2.03321 R17 2.02998 0.00006 0.00000 0.00000 0.00000 2.02998 R18 2.02996 0.00006 0.00000 0.00003 0.00003 2.02998 R19 2.03311 0.00005 0.00000 0.00019 0.00019 2.03330 A1 2.06477 -0.00002 0.00000 -0.00188 -0.00189 2.06288 A2 2.06279 -0.00011 0.00000 -0.00011 -0.00011 2.06268 A3 2.14125 -0.00014 0.00000 -0.00398 -0.00398 2.13727 A4 2.10212 0.00013 0.00000 0.00118 0.00117 2.10329 A5 1.17957 -0.00006 0.00000 -0.00020 -0.00020 1.17936 A6 1.17736 0.00022 0.00000 0.00199 0.00199 1.17935 A7 2.07334 0.00045 0.00000 0.00396 0.00395 2.07729 A8 2.07461 -0.00005 0.00000 -0.00013 -0.00013 2.07448 A9 1.77958 -0.00019 0.00000 -0.00178 -0.00178 1.77779 A10 2.22480 -0.00031 0.00000 -0.00257 -0.00257 2.22223 A11 1.98896 -0.00028 0.00000 -0.00225 -0.00225 1.98671 A12 1.76077 -0.00024 0.00000 -0.00572 -0.00571 1.75506 A13 1.67834 0.00020 0.00000 0.00457 0.00457 1.68291 A14 1.43164 0.00008 0.00000 0.00364 0.00364 1.43528 A15 2.08033 -0.00051 0.00000 -0.00560 -0.00560 2.07473 A16 2.07403 0.00044 0.00000 0.00331 0.00331 2.07734 A17 1.77729 -0.00022 0.00000 -0.00012 -0.00012 1.77716 A18 1.98749 -0.00004 0.00000 -0.00055 -0.00056 1.98694 A19 1.67502 0.00047 0.00000 0.00799 0.00801 1.68302 A20 1.75746 -0.00007 0.00000 -0.00278 -0.00277 1.75469 A21 2.13693 0.00003 0.00000 0.00046 0.00046 2.13739 A22 1.17974 0.00017 0.00000 -0.00022 -0.00022 1.17953 A23 1.17809 -0.00006 0.00000 0.00111 0.00111 1.17919 A24 2.06396 -0.00007 0.00000 -0.00115 -0.00115 2.06281 A25 2.06330 -0.00004 0.00000 -0.00076 -0.00076 2.06255 A26 2.10155 0.00014 0.00000 0.00194 0.00194 2.10349 A27 1.77827 0.00001 0.00000 -0.00064 -0.00064 1.77763 A28 1.68101 0.00006 0.00000 0.00172 0.00171 1.68273 A29 2.08258 -0.00052 0.00000 -0.00555 -0.00555 2.07703 A30 2.07318 0.00013 0.00000 0.00155 0.00155 2.07473 A31 1.98505 0.00026 0.00000 0.00187 0.00187 1.98692 A32 1.20373 -0.00010 0.00000 -0.00257 -0.00257 1.20115 A33 1.77615 0.00014 0.00000 0.00119 0.00118 1.77733 A34 1.68682 -0.00017 0.00000 -0.00414 -0.00414 1.68268 A35 1.75255 0.00003 0.00000 0.00196 0.00197 1.75452 A36 2.07317 0.00015 0.00000 0.00184 0.00184 2.07501 A37 2.07997 -0.00023 0.00000 -0.00259 -0.00259 2.07739 A38 1.98549 0.00009 0.00000 0.00130 0.00130 1.98679 D1 0.31622 -0.00007 0.00000 -0.00086 -0.00087 0.31535 D2 2.86989 0.00005 0.00000 0.00128 0.00128 2.87117 D3 -1.59799 0.00015 0.00000 0.00560 0.00560 -1.59239 D4 -1.61760 -0.00011 0.00000 0.00457 0.00457 -1.61303 D5 3.10613 -0.00012 0.00000 -0.00350 -0.00351 3.10263 D6 -0.62338 0.00001 0.00000 -0.00136 -0.00136 -0.62474 D7 1.19192 0.00011 0.00000 0.00296 0.00296 1.19488 D8 1.17231 -0.00015 0.00000 0.00194 0.00193 1.17424 D9 2.34411 -0.00026 0.00000 -0.00516 -0.00517 2.33894 D10 -1.38541 -0.00013 0.00000 -0.00302 -0.00302 -1.38843 D11 0.42990 -0.00003 0.00000 0.00130 0.00130 0.43119 D12 0.41028 -0.00029 0.00000 0.00027 0.00027 0.41055 D13 -2.87762 0.00025 0.00000 0.00578 0.00577 -2.87185 D14 -0.31533 0.00004 0.00000 0.00032 0.00032 -0.31501 D15 1.59364 0.00000 0.00000 -0.00176 -0.00176 1.59188 D16 0.61527 0.00027 0.00000 0.00876 0.00876 0.62402 D17 -3.10563 0.00007 0.00000 0.00330 0.00330 -3.10232 D18 -1.19666 0.00003 0.00000 0.00123 0.00123 -1.19543 D19 1.37817 0.00030 0.00000 0.00955 0.00955 1.38772 D20 -2.34273 0.00010 0.00000 0.00410 0.00410 -2.33863 D21 -0.43376 0.00006 0.00000 0.00202 0.00203 -0.43173 D22 -3.13491 -0.00003 0.00000 -0.00562 -0.00562 -3.14053 D23 1.22554 -0.00004 0.00000 -0.00403 -0.00402 1.22152 D24 -1.21383 -0.00013 0.00000 -0.00605 -0.00605 -1.21988 D25 1.22555 -0.00001 0.00000 -0.00406 -0.00406 1.22149 D26 -0.69719 -0.00001 0.00000 -0.00246 -0.00246 -0.69965 D27 -3.13656 -0.00010 0.00000 -0.00448 -0.00448 -3.14105 D28 -1.21574 -0.00002 0.00000 -0.00387 -0.00387 -1.21961 D29 -3.13848 -0.00002 0.00000 -0.00227 -0.00227 -3.14075 D30 0.70533 -0.00011 0.00000 -0.00430 -0.00429 0.70104 D31 -0.95548 0.00001 0.00000 -0.00305 -0.00304 -0.95853 D32 1.16025 0.00017 0.00000 -0.00104 -0.00103 1.15922 D33 -3.09923 -0.00031 0.00000 -0.00455 -0.00455 -3.10378 D34 -0.98349 -0.00015 0.00000 -0.00254 -0.00254 -0.98603 D35 1.16125 -0.00003 0.00000 -0.00220 -0.00220 1.15905 D36 -3.00619 0.00013 0.00000 -0.00019 -0.00019 -3.00639 D37 -0.82284 -0.00014 0.00000 -0.00094 -0.00093 -0.82377 D38 0.96605 -0.00018 0.00000 -0.00589 -0.00589 0.96016 D39 -1.15095 -0.00032 0.00000 -0.00684 -0.00684 -1.15779 D40 3.11268 -0.00037 0.00000 -0.00755 -0.00754 3.10514 D41 -1.15510 0.00027 0.00000 -0.00245 -0.00246 -1.15755 D42 3.01109 0.00013 0.00000 -0.00340 -0.00341 3.00769 D43 0.99154 0.00007 0.00000 -0.00411 -0.00411 0.98743 D44 3.10848 0.00020 0.00000 -0.00338 -0.00338 3.10509 D45 0.99148 0.00006 0.00000 -0.00433 -0.00433 0.98715 D46 -1.02808 0.00001 0.00000 -0.00503 -0.00503 -1.03311 D47 0.42928 0.00017 0.00000 0.00189 0.00189 0.43117 D48 2.33571 0.00020 0.00000 0.00300 0.00300 2.33871 D49 -1.38791 0.00004 0.00000 -0.00031 -0.00031 -1.38822 D50 -1.59386 0.00005 0.00000 0.00122 0.00122 -1.59264 D51 0.31258 0.00007 0.00000 0.00232 0.00232 0.31490 D52 2.87214 -0.00008 0.00000 -0.00099 -0.00098 2.87116 D53 1.19344 0.00012 0.00000 0.00113 0.00113 1.19457 D54 3.09988 0.00015 0.00000 0.00224 0.00223 3.10211 D55 -0.62374 0.00000 0.00000 -0.00107 -0.00107 -0.62481 D56 -0.43344 -0.00002 0.00000 0.00168 0.00168 -0.43176 D57 1.38936 -0.00009 0.00000 -0.00188 -0.00188 1.38749 D58 -2.33815 -0.00005 0.00000 -0.00043 -0.00043 -2.33858 D59 1.58917 0.00000 0.00000 0.00280 0.00280 1.59197 D60 -2.87121 -0.00007 0.00000 -0.00076 -0.00076 -2.87197 D61 -0.31554 -0.00003 0.00000 0.00069 0.00069 -0.31485 D62 -1.19826 -0.00007 0.00000 0.00296 0.00297 -1.19530 D63 0.62454 -0.00013 0.00000 -0.00059 -0.00059 0.62395 D64 -3.10297 -0.00010 0.00000 0.00086 0.00086 -3.10211 D65 -2.29878 -0.00007 0.00000 -0.00070 -0.00069 -2.29947 D66 1.39707 0.00009 0.00000 0.00239 0.00241 1.39947 Item Value Threshold Converged? Maximum Force 0.000926 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.016266 0.001800 NO RMS Displacement 0.003437 0.001200 NO Predicted change in Energy=-2.309300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796783 -0.787341 0.141454 2 1 0 -2.871594 -0.771040 0.185516 3 6 0 -1.189199 -0.681471 -1.103418 4 1 0 -1.759631 -0.299293 -1.931858 5 1 0 -0.142542 -0.444413 -1.151037 6 6 0 -1.103904 -1.319542 1.221386 7 1 0 -0.052055 -1.121039 1.311543 8 1 0 -1.609261 -1.424183 2.165496 9 6 0 -0.314565 -3.153989 -0.562546 10 1 0 0.760291 -3.170677 -0.605711 11 6 0 -1.006547 -2.621318 -1.642956 12 1 0 -0.500183 -2.516682 -2.586496 13 1 0 -2.058273 -2.820005 -1.734268 14 6 0 -0.922755 -3.259905 0.681885 15 1 0 -1.969658 -3.495868 0.729475 16 1 0 -0.352816 -3.641990 1.510681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075838 0.000000 3 C 1.389271 2.121280 0.000000 4 H 2.130304 2.437679 1.075995 0.000000 5 H 2.127122 3.056270 1.074223 1.801587 0.000000 6 C 1.389090 2.120992 2.412286 3.378436 2.705265 7 H 2.127096 3.056180 2.705246 3.756425 2.555448 8 H 2.130135 2.437294 3.378442 4.251623 3.756409 9 C 2.879863 3.574415 2.677849 3.480305 2.778078 10 H 3.574517 4.424352 3.200683 4.043949 2.923184 11 C 2.678070 3.200818 2.021748 2.458129 2.393199 12 H 3.480446 4.044120 2.458101 2.632789 2.546124 13 H 2.778206 2.923237 2.393028 2.546020 3.107027 14 C 2.677603 3.199813 3.147478 4.036983 3.448960 15 H 2.777007 2.921312 3.448107 4.164720 4.023189 16 H 3.479775 4.042605 4.037043 5.000382 4.165747 6 7 8 9 10 6 C 0.000000 7 H 1.074206 0.000000 8 H 1.075955 1.801672 0.000000 9 C 2.677810 2.777410 3.480040 0.000000 10 H 3.200033 2.921778 4.042846 1.075852 0.000000 11 C 3.147785 3.448326 4.037413 1.389195 2.121176 12 H 4.037027 4.164535 5.000504 2.130021 2.437214 13 H 3.449362 4.023476 4.166304 2.127204 3.056291 14 C 2.022099 2.393602 2.458102 1.389144 2.120969 15 H 2.393303 3.107381 2.546354 2.127329 3.056320 16 H 2.457964 2.546626 2.631749 2.130229 2.437264 11 12 13 14 15 11 C 0.000000 12 H 1.075928 0.000000 13 H 1.074217 1.801650 0.000000 14 C 2.412405 3.378352 2.705681 0.000000 15 H 2.705706 3.756837 2.556300 1.074220 0.000000 16 H 3.378543 4.251457 3.756851 1.075974 1.801613 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412858 0.002066 -0.277875 2 1 0 -1.804232 0.002231 -1.279999 3 6 0 -0.975811 1.207768 0.256304 4 1 0 -1.297654 2.127806 -0.199449 5 1 0 -0.821922 1.279457 1.317028 6 6 0 -0.979827 -1.204515 0.257118 7 1 0 -0.825461 -1.275988 1.317769 8 1 0 -1.304427 -2.123811 -0.198083 9 6 0 1.412899 -0.002390 0.277721 10 1 0 1.804402 -0.003523 1.279809 11 6 0 0.979872 1.204745 -0.256299 12 1 0 1.304670 2.123455 0.199880 13 1 0 0.826016 1.277278 -1.316964 14 6 0 0.975802 -1.207656 -0.257069 15 1 0 0.820849 -1.279018 -1.317657 16 1 0 1.297300 -2.127995 0.198272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906796 4.0302279 2.4703705 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7252262390 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\chair_ts_guess_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000094 0.000326 0.003891 Ang= 0.45 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322002 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046314 -0.000083262 -0.000049515 2 1 -0.000016289 0.000009701 -0.000013345 3 6 0.000045608 -0.000112203 -0.000030246 4 1 0.000006176 -0.000000313 0.000015633 5 1 0.000016600 -0.000010071 -0.000029932 6 6 0.000001273 -0.000050964 -0.000034174 7 1 0.000020817 -0.000036859 0.000021117 8 1 0.000005388 0.000014349 0.000016874 9 6 0.000059114 0.000056954 0.000123246 10 1 0.000006382 -0.000001950 -0.000017224 11 6 -0.000076075 0.000167938 0.000063448 12 1 -0.000011202 -0.000005961 -0.000045612 13 1 -0.000011948 0.000006017 -0.000022027 14 6 0.000003658 0.000072148 0.000014314 15 1 -0.000003041 0.000004297 0.000003667 16 1 -0.000000148 -0.000029820 -0.000016224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167938 RMS 0.000046891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093847 RMS 0.000019097 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05800 0.00336 0.01013 0.01023 0.01375 Eigenvalues --- 0.01550 0.01654 0.01911 0.01995 0.02404 Eigenvalues --- 0.02738 0.02974 0.03460 0.03612 0.04237 Eigenvalues --- 0.04931 0.05456 0.05612 0.06105 0.06278 Eigenvalues --- 0.06670 0.07344 0.07410 0.08297 0.08604 Eigenvalues --- 0.09631 0.09788 0.13441 0.30297 0.35035 Eigenvalues --- 0.36690 0.38924 0.39101 0.39327 0.39704 Eigenvalues --- 0.39852 0.39869 0.40006 0.40295 0.40428 Eigenvalues --- 0.43586 0.48708 Eigenvectors required to have negative eigenvalues: R12 R7 R8 D54 D51 1 -0.48438 0.41341 0.22093 -0.18683 -0.17538 D48 R15 R3 D5 R2 1 -0.15229 0.14962 0.14591 -0.14552 -0.14445 RFO step: Lambda0=3.080002055D-08 Lambda=-8.03311672D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071542 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00002 0.00000 0.00003 0.00003 2.03307 R2 2.62534 0.00001 0.00000 -0.00010 -0.00010 2.62524 R3 2.62500 0.00004 0.00000 0.00027 0.00027 2.62527 R4 5.44215 -0.00006 0.00000 -0.00046 -0.00046 5.44169 R5 2.03334 -0.00001 0.00000 -0.00008 -0.00008 2.03325 R6 2.02999 0.00002 0.00000 0.00003 0.00003 2.03002 R7 3.82055 -0.00009 0.00000 -0.00175 -0.00175 3.81880 R8 4.64514 -0.00003 0.00000 -0.00158 -0.00158 4.64356 R9 4.97525 -0.00002 0.00000 -0.00311 -0.00311 4.97214 R10 2.02995 0.00002 0.00000 0.00004 0.00004 2.02999 R11 2.03326 0.00001 0.00000 0.00005 0.00005 2.03331 R12 3.82121 -0.00007 0.00000 -0.00228 -0.00228 3.81893 R13 2.03307 0.00001 0.00000 0.00000 0.00000 2.03307 R14 2.62520 0.00008 0.00000 0.00024 0.00024 2.62544 R15 2.62510 -0.00002 0.00000 0.00019 0.00019 2.62529 R16 2.03321 0.00005 0.00000 0.00021 0.00021 2.03342 R17 2.02998 0.00001 0.00000 0.00002 0.00002 2.03000 R18 2.02998 0.00000 0.00000 0.00000 0.00000 2.02998 R19 2.03330 0.00000 0.00000 0.00002 0.00002 2.03332 A1 2.06288 0.00000 0.00000 -0.00015 -0.00015 2.06273 A2 2.06268 0.00001 0.00000 0.00016 0.00016 2.06284 A3 2.13727 0.00002 0.00000 0.00020 0.00020 2.13747 A4 2.10329 0.00000 0.00000 -0.00017 -0.00017 2.10312 A5 1.17936 0.00001 0.00000 -0.00038 -0.00038 1.17899 A6 1.17935 -0.00002 0.00000 -0.00020 -0.00020 1.17915 A7 2.07729 -0.00002 0.00000 -0.00003 -0.00003 2.07727 A8 2.07448 0.00002 0.00000 0.00048 0.00048 2.07496 A9 1.77779 -0.00001 0.00000 -0.00008 -0.00008 1.77772 A10 2.22223 0.00001 0.00000 0.00017 0.00017 2.22240 A11 1.98671 -0.00001 0.00000 -0.00018 -0.00018 1.98654 A12 1.75506 0.00001 0.00000 -0.00036 -0.00036 1.75470 A13 1.68291 0.00000 0.00000 -0.00005 -0.00005 1.68286 A14 1.43528 -0.00001 0.00000 0.00014 0.00014 1.43542 A15 2.07473 0.00002 0.00000 0.00015 0.00015 2.07488 A16 2.07734 0.00000 0.00000 -0.00035 -0.00035 2.07699 A17 1.77716 0.00000 0.00000 0.00071 0.00071 1.77788 A18 1.98694 -0.00001 0.00000 -0.00033 -0.00033 1.98661 A19 1.68302 -0.00002 0.00000 -0.00033 -0.00034 1.68269 A20 1.75469 0.00000 0.00000 0.00053 0.00053 1.75522 A21 2.13739 0.00002 0.00000 0.00055 0.00054 2.13794 A22 1.17953 -0.00002 0.00000 -0.00052 -0.00052 1.17901 A23 1.17919 0.00001 0.00000 -0.00001 -0.00001 1.17919 A24 2.06281 0.00001 0.00000 -0.00004 -0.00004 2.06277 A25 2.06255 0.00001 0.00000 0.00034 0.00034 2.06289 A26 2.10349 -0.00001 0.00000 -0.00029 -0.00029 2.10320 A27 1.77763 0.00000 0.00000 -0.00002 -0.00002 1.77760 A28 1.68273 0.00000 0.00000 0.00014 0.00014 1.68287 A29 2.07703 -0.00001 0.00000 0.00006 0.00006 2.07709 A30 2.07473 0.00001 0.00000 0.00027 0.00027 2.07500 A31 1.98692 -0.00001 0.00000 -0.00035 -0.00035 1.98657 A32 1.20115 -0.00003 0.00000 0.00030 0.00030 1.20145 A33 1.77733 0.00000 0.00000 0.00048 0.00048 1.77781 A34 1.68268 0.00000 0.00000 -0.00059 -0.00059 1.68209 A35 1.75452 0.00002 0.00000 0.00087 0.00087 1.75539 A36 2.07501 0.00000 0.00000 0.00003 0.00003 2.07504 A37 2.07739 -0.00001 0.00000 -0.00039 -0.00039 2.07699 A38 1.98679 0.00000 0.00000 -0.00008 -0.00008 1.98671 D1 0.31535 0.00000 0.00000 -0.00004 -0.00004 0.31531 D2 2.87117 0.00000 0.00000 0.00040 0.00040 2.87157 D3 -1.59239 0.00000 0.00000 0.00046 0.00046 -1.59193 D4 -1.61303 0.00000 0.00000 0.00116 0.00117 -1.61186 D5 3.10263 0.00001 0.00000 -0.00054 -0.00054 3.10208 D6 -0.62474 0.00001 0.00000 -0.00010 -0.00010 -0.62484 D7 1.19488 0.00001 0.00000 -0.00004 -0.00004 1.19484 D8 1.17424 0.00001 0.00000 0.00067 0.00067 1.17491 D9 2.33894 0.00002 0.00000 0.00007 0.00007 2.33901 D10 -1.38843 0.00002 0.00000 0.00052 0.00052 -1.38791 D11 0.43119 0.00002 0.00000 0.00057 0.00057 0.43177 D12 0.41055 0.00002 0.00000 0.00128 0.00128 0.41183 D13 -2.87185 -0.00001 0.00000 0.00055 0.00055 -2.87130 D14 -0.31501 0.00000 0.00000 -0.00052 -0.00052 -0.31553 D15 1.59188 0.00000 0.00000 0.00045 0.00045 1.59234 D16 0.62402 -0.00001 0.00000 0.00111 0.00111 0.62513 D17 -3.10232 -0.00001 0.00000 0.00004 0.00004 -3.10228 D18 -1.19543 0.00000 0.00000 0.00102 0.00102 -1.19441 D19 1.38772 -0.00002 0.00000 0.00043 0.00043 1.38815 D20 -2.33863 -0.00001 0.00000 -0.00064 -0.00064 -2.33927 D21 -0.43173 -0.00001 0.00000 0.00033 0.00033 -0.43140 D22 -3.14053 -0.00001 0.00000 -0.00164 -0.00164 3.14102 D23 1.22152 0.00000 0.00000 -0.00121 -0.00121 1.22031 D24 -1.21988 0.00000 0.00000 -0.00134 -0.00134 -1.22122 D25 1.22149 -0.00001 0.00000 -0.00121 -0.00121 1.22028 D26 -0.69965 0.00000 0.00000 -0.00078 -0.00078 -0.70043 D27 -3.14105 0.00000 0.00000 -0.00091 -0.00091 3.14123 D28 -1.21961 -0.00001 0.00000 -0.00160 -0.00160 -1.22120 D29 -3.14075 -0.00001 0.00000 -0.00117 -0.00117 3.14127 D30 0.70104 0.00000 0.00000 -0.00130 -0.00130 0.69974 D31 -0.95853 -0.00001 0.00000 -0.00130 -0.00130 -0.95983 D32 1.15922 0.00000 0.00000 -0.00098 -0.00098 1.15824 D33 -3.10378 0.00000 0.00000 -0.00111 -0.00111 -3.10489 D34 -0.98603 0.00001 0.00000 -0.00078 -0.00078 -0.98682 D35 1.15905 0.00001 0.00000 -0.00083 -0.00083 1.15822 D36 -3.00639 0.00002 0.00000 -0.00051 -0.00051 -3.00690 D37 -0.82377 0.00001 0.00000 0.00084 0.00084 -0.82292 D38 0.96016 0.00000 0.00000 -0.00123 -0.00123 0.95893 D39 -1.15779 0.00000 0.00000 -0.00120 -0.00120 -1.15899 D40 3.10514 0.00000 0.00000 -0.00116 -0.00116 3.10398 D41 -1.15755 -0.00001 0.00000 -0.00147 -0.00147 -1.15902 D42 3.00769 -0.00001 0.00000 -0.00144 -0.00144 3.00624 D43 0.98743 -0.00002 0.00000 -0.00140 -0.00140 0.98603 D44 3.10509 0.00000 0.00000 -0.00115 -0.00115 3.10394 D45 0.98715 0.00000 0.00000 -0.00113 -0.00113 0.98602 D46 -1.03311 0.00000 0.00000 -0.00108 -0.00108 -1.03419 D47 0.43117 0.00001 0.00000 0.00055 0.00055 0.43172 D48 2.33871 0.00003 0.00000 0.00046 0.00046 2.33917 D49 -1.38822 0.00001 0.00000 0.00030 0.00030 -1.38792 D50 -1.59264 0.00000 0.00000 0.00012 0.00012 -1.59252 D51 0.31490 0.00002 0.00000 0.00003 0.00003 0.31493 D52 2.87116 0.00000 0.00000 -0.00013 -0.00013 2.87103 D53 1.19457 0.00002 0.00000 0.00023 0.00023 1.19480 D54 3.10211 0.00003 0.00000 0.00014 0.00014 3.10226 D55 -0.62481 0.00001 0.00000 -0.00002 -0.00002 -0.62483 D56 -0.43176 -0.00001 0.00000 0.00038 0.00038 -0.43138 D57 1.38749 -0.00001 0.00000 -0.00001 -0.00001 1.38747 D58 -2.33858 -0.00002 0.00000 -0.00084 -0.00084 -2.33941 D59 1.59197 0.00001 0.00000 0.00094 0.00094 1.59290 D60 -2.87197 0.00001 0.00000 0.00054 0.00054 -2.87143 D61 -0.31485 0.00000 0.00000 -0.00028 -0.00028 -0.31513 D62 -1.19530 0.00000 0.00000 0.00090 0.00090 -1.19440 D63 0.62395 -0.00001 0.00000 0.00051 0.00051 0.62446 D64 -3.10211 -0.00002 0.00000 -0.00032 -0.00032 -3.10243 D65 -2.29947 -0.00001 0.00000 0.00011 0.00011 -2.29936 D66 1.39947 0.00000 0.00000 0.00007 0.00007 1.39955 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002473 0.001800 NO RMS Displacement 0.000715 0.001200 YES Predicted change in Energy=-3.862411D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796840 -0.787380 0.141149 2 1 0 -2.871690 -0.770834 0.184518 3 6 0 -1.188649 -0.681790 -1.103390 4 1 0 -1.758609 -0.299641 -1.932110 5 1 0 -0.141837 -0.445339 -1.151030 6 6 0 -1.104536 -1.320229 1.221313 7 1 0 -0.052777 -1.121611 1.312507 8 1 0 -1.610570 -1.424603 2.165122 9 6 0 -0.314365 -3.153649 -0.562595 10 1 0 0.760456 -3.170545 -0.606596 11 6 0 -1.007107 -2.620859 -1.642622 12 1 0 -0.501433 -2.516386 -2.586678 13 1 0 -2.058938 -2.819281 -1.733447 14 6 0 -0.922078 -3.259320 0.682203 15 1 0 -1.968900 -3.495543 0.730320 16 1 0 -0.351601 -3.641748 1.510483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389217 2.121146 0.000000 4 H 2.130200 2.437435 1.075950 0.000000 5 H 2.127381 3.056424 1.074241 1.801462 0.000000 6 C 1.389233 2.121229 2.412245 3.378386 2.705593 7 H 2.127332 3.056415 2.705588 3.756731 2.556225 8 H 2.130074 2.437340 3.378307 4.251442 3.756726 9 C 2.879620 3.574338 2.677110 3.479479 2.776862 10 H 3.574683 4.424585 3.199956 4.042866 2.921863 11 C 2.677155 3.199641 2.020821 2.456952 2.392330 12 H 3.479739 4.042845 2.457265 2.631142 2.545512 13 H 2.776945 2.921522 2.392330 2.545241 3.106458 14 C 2.677393 3.200194 3.146913 4.036597 3.447899 15 H 2.776846 2.921809 3.447969 4.164919 4.022608 16 H 3.480116 4.043659 4.036624 5.000079 4.164694 6 7 8 9 10 6 C 0.000000 7 H 1.074226 0.000000 8 H 1.075982 1.801520 0.000000 9 C 2.677335 2.777339 3.479969 0.000000 10 H 3.200487 2.922744 4.043822 1.075854 0.000000 11 C 3.146944 3.448373 4.036596 1.389321 2.121269 12 H 4.036747 4.165373 5.000177 2.130261 2.437419 13 H 3.447992 4.023008 4.164733 2.127494 3.056494 14 C 2.020892 2.392231 2.457490 1.389245 2.121274 15 H 2.391692 3.105804 2.544769 2.127441 3.056526 16 H 2.457637 2.545502 2.632354 2.130089 2.437360 11 12 13 14 15 11 C 0.000000 12 H 1.076040 0.000000 13 H 1.074229 1.801546 0.000000 14 C 2.412399 3.378531 2.705817 0.000000 15 H 2.705729 3.756951 2.556479 1.074221 0.000000 16 H 3.378457 4.251543 3.756931 1.075985 1.801578 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412822 0.000566 -0.277528 2 1 0 -1.804578 0.000968 -1.279518 3 6 0 -0.976767 1.206406 0.257007 4 1 0 -1.299674 2.126280 -0.198219 5 1 0 -0.822016 1.278142 1.317620 6 6 0 -0.977745 -1.205839 0.256574 7 1 0 -0.823345 -1.278082 1.317188 8 1 0 -1.301713 -2.125161 -0.199089 9 6 0 1.412798 -0.000438 0.277524 10 1 0 1.805026 -0.000323 1.279333 11 6 0 0.977591 1.205833 -0.257000 12 1 0 1.301412 2.125434 0.198342 13 1 0 0.822893 1.277777 -1.317595 14 6 0 0.976912 -1.206566 -0.256575 15 1 0 0.821827 -1.278701 -1.317092 16 1 0 1.300362 -2.126108 0.199018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908229 4.0324337 2.4711404 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7474589698 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\chair_ts_guess_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000130 -0.000638 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322274 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009813 -0.000096881 -0.000015153 2 1 -0.000000813 0.000010429 0.000010103 3 6 0.000053805 -0.000058984 -0.000075197 4 1 -0.000018725 0.000044319 -0.000003405 5 1 -0.000009313 0.000017747 0.000018704 6 6 0.000044852 0.000011047 0.000025984 7 1 0.000000871 0.000024791 0.000002561 8 1 0.000011653 -0.000005721 0.000011936 9 6 -0.000080684 0.000061634 -0.000026878 10 1 -0.000005719 0.000002108 0.000007907 11 6 0.000045810 0.000054445 0.000015035 12 1 -0.000020507 -0.000025753 0.000028937 13 1 0.000004276 -0.000023439 0.000010442 14 6 -0.000029690 0.000048222 0.000003297 15 1 0.000011100 -0.000064328 -0.000026946 16 1 -0.000016729 0.000000366 0.000012673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096881 RMS 0.000034289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054751 RMS 0.000013563 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 14 15 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05746 0.00066 0.00961 0.01043 0.01388 Eigenvalues --- 0.01588 0.01607 0.01914 0.01967 0.02549 Eigenvalues --- 0.02776 0.03091 0.03500 0.03607 0.04378 Eigenvalues --- 0.04873 0.05474 0.05610 0.06059 0.06297 Eigenvalues --- 0.06666 0.07326 0.07379 0.08233 0.08633 Eigenvalues --- 0.09394 0.09832 0.13444 0.30285 0.35063 Eigenvalues --- 0.36688 0.38924 0.39101 0.39332 0.39704 Eigenvalues --- 0.39853 0.39869 0.40007 0.40300 0.40428 Eigenvalues --- 0.43590 0.48695 Eigenvectors required to have negative eigenvalues: R12 R7 R8 D54 D51 1 -0.47059 0.42525 0.23767 -0.18320 -0.17263 D48 R15 R3 R2 R9 1 -0.15031 0.14781 0.14505 -0.14320 0.14206 RFO step: Lambda0=1.270638619D-08 Lambda=-8.12541392D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00230970 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 0.00001 0.00001 2.03308 R2 2.62524 0.00003 0.00000 -0.00005 -0.00005 2.62519 R3 2.62527 0.00002 0.00000 0.00047 0.00047 2.62574 R4 5.44169 -0.00005 0.00000 -0.00212 -0.00212 5.43957 R5 2.03325 0.00002 0.00000 0.00020 0.00020 2.03345 R6 2.03002 -0.00001 0.00000 -0.00003 -0.00003 2.02999 R7 3.81880 -0.00002 0.00000 -0.00101 -0.00102 3.81778 R8 4.64356 -0.00003 0.00000 -0.00366 -0.00366 4.63990 R9 4.97214 0.00002 0.00000 -0.00586 -0.00586 4.96628 R10 2.02999 0.00001 0.00000 0.00011 0.00011 2.03010 R11 2.03331 0.00001 0.00000 0.00006 0.00006 2.03337 R12 3.81893 0.00000 0.00000 -0.00189 -0.00189 3.81705 R13 2.03307 -0.00001 0.00000 -0.00005 -0.00005 2.03302 R14 2.62544 -0.00005 0.00000 -0.00077 -0.00077 2.62467 R15 2.62529 0.00000 0.00000 0.00017 0.00017 2.62546 R16 2.03342 -0.00002 0.00000 -0.00033 -0.00033 2.03309 R17 2.03000 0.00000 0.00000 0.00001 0.00001 2.03001 R18 2.02998 0.00000 0.00000 0.00007 0.00007 2.03006 R19 2.03332 0.00000 0.00000 -0.00004 -0.00004 2.03327 A1 2.06273 0.00000 0.00000 -0.00032 -0.00032 2.06241 A2 2.06284 0.00000 0.00000 0.00025 0.00025 2.06309 A3 2.13747 0.00000 0.00000 -0.00046 -0.00046 2.13700 A4 2.10312 0.00001 0.00000 -0.00004 -0.00004 2.10308 A5 1.17899 0.00000 0.00000 -0.00063 -0.00063 1.17836 A6 1.17915 0.00001 0.00000 0.00070 0.00070 1.17985 A7 2.07727 0.00000 0.00000 0.00026 0.00026 2.07753 A8 2.07496 -0.00001 0.00000 -0.00057 -0.00057 2.07439 A9 1.77772 -0.00001 0.00000 -0.00119 -0.00119 1.77653 A10 2.22240 -0.00002 0.00000 -0.00068 -0.00068 2.22171 A11 1.98654 0.00000 0.00000 -0.00005 -0.00005 1.98649 A12 1.75470 0.00002 0.00000 0.00024 0.00024 1.75494 A13 1.68286 0.00001 0.00000 0.00166 0.00166 1.68452 A14 1.43542 0.00002 0.00000 0.00282 0.00282 1.43824 A15 2.07488 0.00000 0.00000 -0.00056 -0.00056 2.07432 A16 2.07699 0.00001 0.00000 0.00000 0.00000 2.07699 A17 1.77788 -0.00002 0.00000 0.00062 0.00062 1.77849 A18 1.98661 -0.00001 0.00000 -0.00067 -0.00068 1.98594 A19 1.68269 0.00002 0.00000 0.00121 0.00121 1.68389 A20 1.75522 0.00000 0.00000 0.00037 0.00037 1.75560 A21 2.13794 -0.00001 0.00000 -0.00138 -0.00138 2.13656 A22 1.17901 0.00001 0.00000 -0.00048 -0.00049 1.17852 A23 1.17919 0.00001 0.00000 0.00066 0.00066 1.17985 A24 2.06277 -0.00001 0.00000 -0.00053 -0.00053 2.06224 A25 2.06289 0.00000 0.00000 0.00009 0.00009 2.06298 A26 2.10320 0.00002 0.00000 0.00004 0.00004 2.10323 A27 1.77760 0.00000 0.00000 -0.00109 -0.00109 1.77651 A28 1.68287 0.00001 0.00000 0.00193 0.00193 1.68480 A29 2.07709 0.00000 0.00000 0.00056 0.00056 2.07765 A30 2.07500 -0.00001 0.00000 -0.00045 -0.00045 2.07456 A31 1.98657 0.00000 0.00000 0.00032 0.00032 1.98689 A32 1.20145 0.00000 0.00000 0.00245 0.00245 1.20390 A33 1.77781 -0.00001 0.00000 0.00079 0.00079 1.77860 A34 1.68209 0.00004 0.00000 0.00388 0.00388 1.68598 A35 1.75539 -0.00001 0.00000 0.00064 0.00064 1.75603 A36 2.07504 -0.00002 0.00000 -0.00188 -0.00188 2.07316 A37 2.07699 0.00001 0.00000 -0.00063 -0.00063 2.07636 A38 1.98671 -0.00001 0.00000 -0.00042 -0.00043 1.98629 D1 0.31531 0.00001 0.00000 0.00194 0.00194 0.31725 D2 2.87157 -0.00001 0.00000 0.00127 0.00128 2.87285 D3 -1.59193 0.00000 0.00000 0.00232 0.00232 -1.58961 D4 -1.61186 0.00000 0.00000 0.00436 0.00436 -1.60750 D5 3.10208 0.00002 0.00000 0.00165 0.00165 3.10373 D6 -0.62484 0.00000 0.00000 0.00098 0.00098 -0.62386 D7 1.19484 0.00001 0.00000 0.00203 0.00202 1.19687 D8 1.17491 0.00001 0.00000 0.00407 0.00407 1.17898 D9 2.33901 0.00000 0.00000 0.00123 0.00122 2.34023 D10 -1.38791 -0.00001 0.00000 0.00056 0.00056 -1.38736 D11 0.43177 -0.00001 0.00000 0.00161 0.00160 0.43337 D12 0.41183 -0.00001 0.00000 0.00364 0.00364 0.41548 D13 -2.87130 0.00001 0.00000 0.00255 0.00255 -2.86875 D14 -0.31553 0.00001 0.00000 0.00006 0.00006 -0.31547 D15 1.59234 0.00000 0.00000 0.00092 0.00092 1.59326 D16 0.62513 0.00000 0.00000 0.00296 0.00296 0.62809 D17 -3.10228 0.00000 0.00000 0.00047 0.00047 -3.10181 D18 -1.19441 -0.00001 0.00000 0.00133 0.00133 -1.19308 D19 1.38815 0.00001 0.00000 0.00286 0.00286 1.39100 D20 -2.33927 0.00001 0.00000 0.00037 0.00037 -2.33890 D21 -0.43140 0.00000 0.00000 0.00123 0.00123 -0.43017 D22 3.14102 0.00000 0.00000 -0.00457 -0.00457 3.13646 D23 1.22031 0.00000 0.00000 -0.00396 -0.00396 1.21635 D24 -1.22122 0.00000 0.00000 -0.00382 -0.00382 -1.22504 D25 1.22028 0.00000 0.00000 -0.00395 -0.00395 1.21633 D26 -0.70043 0.00000 0.00000 -0.00334 -0.00334 -0.70377 D27 3.14123 0.00000 0.00000 -0.00320 -0.00320 3.13803 D28 -1.22120 0.00001 0.00000 -0.00380 -0.00380 -1.22500 D29 3.14127 0.00001 0.00000 -0.00319 -0.00319 3.13808 D30 0.69974 0.00001 0.00000 -0.00305 -0.00305 0.69669 D31 -0.95983 0.00001 0.00000 -0.00414 -0.00414 -0.96397 D32 1.15824 0.00000 0.00000 -0.00429 -0.00429 1.15395 D33 -3.10489 0.00001 0.00000 -0.00409 -0.00409 -3.10898 D34 -0.98682 0.00000 0.00000 -0.00424 -0.00424 -0.99106 D35 1.15822 0.00000 0.00000 -0.00453 -0.00453 1.15369 D36 -3.00690 -0.00001 0.00000 -0.00468 -0.00468 -3.01158 D37 -0.82292 0.00000 0.00000 0.00252 0.00252 -0.82040 D38 0.95893 0.00000 0.00000 -0.00380 -0.00380 0.95513 D39 -1.15899 0.00001 0.00000 -0.00324 -0.00324 -1.16223 D40 3.10398 0.00001 0.00000 -0.00396 -0.00396 3.10003 D41 -1.15902 0.00000 0.00000 -0.00375 -0.00375 -1.16277 D42 3.00624 0.00001 0.00000 -0.00319 -0.00319 3.00305 D43 0.98603 0.00001 0.00000 -0.00391 -0.00391 0.98213 D44 3.10394 0.00000 0.00000 -0.00344 -0.00344 3.10050 D45 0.98602 0.00001 0.00000 -0.00289 -0.00289 0.98313 D46 -1.03419 0.00001 0.00000 -0.00360 -0.00360 -1.03779 D47 0.43172 0.00001 0.00000 0.00171 0.00171 0.43343 D48 2.33917 0.00001 0.00000 -0.00066 -0.00066 2.33851 D49 -1.38792 -0.00001 0.00000 0.00024 0.00024 -1.38768 D50 -1.59252 0.00001 0.00000 0.00339 0.00338 -1.58914 D51 0.31493 0.00001 0.00000 0.00101 0.00101 0.31594 D52 2.87103 0.00000 0.00000 0.00191 0.00191 2.87294 D53 1.19480 0.00002 0.00000 0.00216 0.00215 1.19696 D54 3.10226 0.00002 0.00000 -0.00022 -0.00022 3.10204 D55 -0.62483 0.00000 0.00000 0.00068 0.00068 -0.62415 D56 -0.43138 -0.00001 0.00000 0.00115 0.00115 -0.43023 D57 1.38747 0.00003 0.00000 0.00562 0.00561 1.39309 D58 -2.33941 0.00000 0.00000 0.00011 0.00011 -2.33930 D59 1.59290 -0.00001 0.00000 -0.00019 -0.00019 1.59271 D60 -2.87143 0.00003 0.00000 0.00428 0.00427 -2.86716 D61 -0.31513 0.00000 0.00000 -0.00123 -0.00123 -0.31636 D62 -1.19440 -0.00002 0.00000 0.00116 0.00117 -1.19323 D63 0.62446 0.00002 0.00000 0.00563 0.00563 0.63008 D64 -3.10243 -0.00001 0.00000 0.00012 0.00013 -3.10230 D65 -2.29936 -0.00001 0.00000 0.00289 0.00289 -2.29646 D66 1.39955 0.00001 0.00000 0.00228 0.00229 1.40183 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009194 0.001800 NO RMS Displacement 0.002310 0.001200 NO Predicted change in Energy=-4.004206D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796410 -0.787294 0.140068 2 1 0 -2.871342 -0.770418 0.181398 3 6 0 -1.186240 -0.682025 -1.103500 4 1 0 -1.754075 -0.298121 -1.933006 5 1 0 -0.139021 -0.447017 -1.148873 6 6 0 -1.105900 -1.320625 1.221461 7 1 0 -0.054704 -1.119943 1.315238 8 1 0 -1.613569 -1.425162 2.164409 9 6 0 -0.315132 -3.153097 -0.563172 10 1 0 0.759617 -3.168279 -0.608871 11 6 0 -1.009580 -2.621186 -1.642010 12 1 0 -0.505950 -2.516490 -2.586936 13 1 0 -2.061590 -2.819803 -1.730357 14 6 0 -0.920843 -3.258533 0.682722 15 1 0 -1.966417 -3.500408 0.730736 16 1 0 -0.348319 -3.640353 1.509840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075859 0.000000 3 C 1.389190 2.120930 0.000000 4 H 2.130426 2.437633 1.076057 0.000000 5 H 2.126992 3.056106 1.074224 1.801509 0.000000 6 C 1.389480 2.121613 2.412407 3.378802 2.704908 7 H 2.127256 3.056340 2.706001 3.756906 2.555734 8 H 2.130320 2.437830 3.378475 4.251914 3.756181 9 C 2.878498 3.572919 2.675253 3.478202 2.774334 10 H 3.572572 4.422457 3.195697 4.038537 2.916233 11 C 2.675456 3.196297 2.020284 2.456742 2.393338 12 H 3.477349 4.038257 2.455329 2.628041 2.546641 13 H 2.774869 2.917273 2.393591 2.548433 3.108779 14 C 2.677333 3.201013 3.146334 4.037368 3.445374 15 H 2.781866 2.928055 3.452011 4.170762 4.024364 16 H 3.480400 4.045606 4.035265 4.999985 4.160523 6 7 8 9 10 6 C 0.000000 7 H 1.074282 0.000000 8 H 1.076015 1.801197 0.000000 9 C 2.677346 2.780281 3.480143 0.000000 10 H 3.200639 2.925917 4.044941 1.075828 0.000000 11 C 3.146459 3.451208 4.035357 1.388913 2.120553 12 H 4.036572 4.169044 4.999310 2.130094 2.437053 13 H 3.445882 4.024023 4.161123 2.126857 3.055875 14 C 2.019894 2.392455 2.456932 1.389336 2.121392 15 H 2.394317 3.108521 2.546874 2.126397 3.055506 16 H 2.457281 2.544906 2.633703 2.129765 2.437070 11 12 13 14 15 11 C 0.000000 12 H 1.075866 0.000000 13 H 1.074234 1.801594 0.000000 14 C 2.412150 3.378376 2.704946 0.000000 15 H 2.705272 3.756063 2.555242 1.074259 0.000000 16 H 3.377888 4.251057 3.755991 1.075962 1.801340 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412240 -0.000435 -0.278033 2 1 0 -1.803144 0.001509 -1.280362 3 6 0 -0.977525 1.204910 0.258639 4 1 0 -1.302096 2.125491 -0.194220 5 1 0 -0.822708 1.274243 1.319384 6 6 0 -0.976299 -1.207493 0.254527 7 1 0 -0.825212 -1.281488 1.315554 8 1 0 -1.298859 -2.126413 -0.203022 9 6 0 1.412060 0.002207 0.277911 10 1 0 1.802503 0.004927 1.280384 11 6 0 0.975403 1.206566 -0.258679 12 1 0 1.296961 2.127572 0.195011 13 1 0 0.820763 1.275898 -1.319461 14 6 0 0.978405 -1.205578 -0.254491 15 1 0 0.829670 -1.279326 -1.315845 16 1 0 1.303304 -2.123471 0.203337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907623 4.0348270 2.4722334 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7735455101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\chair_ts_guess_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000216 -0.000660 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619319693 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086595 0.000012649 -0.000088016 2 1 0.000005032 0.000000980 0.000045475 3 6 -0.000204701 0.000194135 0.000156810 4 1 -0.000009429 -0.000034333 0.000056722 5 1 0.000032242 -0.000073813 -0.000060678 6 6 0.000013671 -0.000157072 -0.000014925 7 1 0.000025553 -0.000087544 -0.000050906 8 1 -0.000026429 0.000013011 -0.000021671 9 6 0.000331743 0.000047832 -0.000067131 10 1 0.000040519 -0.000008194 0.000035943 11 6 0.000033854 -0.000053497 -0.000083693 12 1 0.000043738 -0.000098162 -0.000083419 13 1 -0.000026750 0.000106204 -0.000029471 14 6 -0.000071630 -0.000130760 -0.000016298 15 1 -0.000094902 0.000240879 0.000154965 16 1 -0.000005916 0.000027685 0.000066292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331743 RMS 0.000097321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202547 RMS 0.000049271 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 14 15 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05806 0.00193 0.00874 0.01037 0.01387 Eigenvalues --- 0.01583 0.01603 0.01920 0.01960 0.02662 Eigenvalues --- 0.02850 0.03070 0.03633 0.03672 0.04419 Eigenvalues --- 0.05167 0.05524 0.05617 0.06041 0.06319 Eigenvalues --- 0.06672 0.07342 0.07380 0.08206 0.08658 Eigenvalues --- 0.09406 0.09858 0.13455 0.30287 0.35071 Eigenvalues --- 0.36716 0.38926 0.39102 0.39337 0.39706 Eigenvalues --- 0.39854 0.39871 0.40008 0.40302 0.40429 Eigenvalues --- 0.43692 0.48711 Eigenvectors required to have negative eigenvalues: R12 R7 R8 D54 D51 1 -0.48781 0.40513 0.20412 -0.18790 -0.17297 D48 D65 R15 R3 D5 1 -0.15690 0.15074 0.14886 0.14637 -0.14325 RFO step: Lambda0=3.561284503D-07 Lambda=-5.89149548D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00272517 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000500 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03307 R2 2.62519 -0.00008 0.00000 0.00004 0.00004 2.62523 R3 2.62574 0.00001 0.00000 -0.00038 -0.00038 2.62536 R4 5.43957 0.00006 0.00000 0.00182 0.00181 5.44139 R5 2.03345 -0.00006 0.00000 -0.00010 -0.00010 2.03335 R6 2.02999 0.00002 0.00000 0.00003 0.00003 2.03002 R7 3.81778 0.00001 0.00000 0.00172 0.00172 3.81950 R8 4.63990 0.00009 0.00000 0.00453 0.00453 4.64443 R9 4.96628 0.00003 0.00000 0.00850 0.00850 4.97478 R10 2.03010 0.00000 0.00000 -0.00009 -0.00009 2.03001 R11 2.03337 -0.00001 0.00000 -0.00005 -0.00005 2.03332 R12 3.81705 -0.00020 0.00000 0.00189 0.00189 3.81894 R13 2.03302 0.00004 0.00000 0.00004 0.00004 2.03306 R14 2.62467 0.00013 0.00000 0.00053 0.00053 2.62519 R15 2.62546 0.00020 0.00000 -0.00021 -0.00021 2.62526 R16 2.03309 0.00001 0.00000 0.00026 0.00026 2.03336 R17 2.03001 0.00001 0.00000 0.00000 0.00000 2.03001 R18 2.03006 0.00005 0.00000 -0.00007 -0.00007 2.02999 R19 2.03327 0.00004 0.00000 0.00001 0.00001 2.03328 A1 2.06241 0.00001 0.00000 0.00036 0.00036 2.06277 A2 2.06309 -0.00001 0.00000 -0.00037 -0.00037 2.06273 A3 2.13700 0.00003 0.00000 0.00062 0.00062 2.13763 A4 2.10308 0.00000 0.00000 0.00025 0.00024 2.10332 A5 1.17836 0.00001 0.00000 0.00096 0.00096 1.17932 A6 1.17985 -0.00003 0.00000 -0.00077 -0.00077 1.17908 A7 2.07753 -0.00001 0.00000 -0.00040 -0.00040 2.07713 A8 2.07439 0.00003 0.00000 0.00042 0.00043 2.07481 A9 1.77653 0.00003 0.00000 0.00118 0.00118 1.77771 A10 2.22171 0.00002 0.00000 0.00054 0.00053 2.22225 A11 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A12 1.75494 -0.00002 0.00000 0.00028 0.00029 1.75523 A13 1.68452 -0.00005 0.00000 -0.00162 -0.00162 1.68290 A14 1.43824 -0.00005 0.00000 -0.00308 -0.00307 1.43517 A15 2.07432 0.00002 0.00000 0.00037 0.00037 2.07469 A16 2.07699 -0.00003 0.00000 0.00035 0.00034 2.07733 A17 1.77849 0.00005 0.00000 -0.00091 -0.00091 1.77758 A18 1.98594 0.00003 0.00000 0.00055 0.00055 1.98649 A19 1.68389 -0.00004 0.00000 -0.00090 -0.00090 1.68299 A20 1.75560 -0.00003 0.00000 -0.00044 -0.00044 1.75516 A21 2.13656 0.00004 0.00000 0.00107 0.00107 2.13763 A22 1.17852 -0.00002 0.00000 0.00083 0.00083 1.17935 A23 1.17985 -0.00006 0.00000 -0.00075 -0.00075 1.17910 A24 2.06224 0.00003 0.00000 0.00049 0.00049 2.06273 A25 2.06298 0.00002 0.00000 -0.00024 -0.00023 2.06275 A26 2.10323 -0.00006 0.00000 0.00012 0.00012 2.10335 A27 1.77651 -0.00002 0.00000 0.00117 0.00117 1.77768 A28 1.68480 -0.00006 0.00000 -0.00175 -0.00175 1.68305 A29 2.07765 0.00000 0.00000 -0.00077 -0.00077 2.07688 A30 2.07456 0.00004 0.00000 0.00031 0.00031 2.07487 A31 1.98689 -0.00002 0.00000 -0.00021 -0.00021 1.98668 A32 1.20390 -0.00004 0.00000 -0.00286 -0.00286 1.20104 A33 1.77860 0.00000 0.00000 -0.00100 -0.00101 1.77760 A34 1.68598 -0.00014 0.00000 -0.00244 -0.00244 1.68353 A35 1.75603 -0.00002 0.00000 -0.00060 -0.00060 1.75544 A36 2.07316 0.00012 0.00000 0.00118 0.00118 2.07434 A37 2.07636 0.00000 0.00000 0.00066 0.00066 2.07703 A38 1.98629 -0.00003 0.00000 0.00041 0.00041 1.98670 D1 0.31725 -0.00003 0.00000 -0.00208 -0.00208 0.31518 D2 2.87285 0.00001 0.00000 -0.00199 -0.00199 2.87086 D3 -1.58961 -0.00002 0.00000 -0.00304 -0.00304 -1.59265 D4 -1.60750 -0.00002 0.00000 -0.00570 -0.00569 -1.61320 D5 3.10373 -0.00003 0.00000 -0.00140 -0.00140 3.10233 D6 -0.62386 0.00001 0.00000 -0.00132 -0.00132 -0.62517 D7 1.19687 -0.00002 0.00000 -0.00236 -0.00237 1.19450 D8 1.17898 -0.00001 0.00000 -0.00502 -0.00502 1.17396 D9 2.34023 0.00001 0.00000 -0.00105 -0.00105 2.33918 D10 -1.38736 0.00005 0.00000 -0.00097 -0.00097 -1.38832 D11 0.43337 0.00002 0.00000 -0.00201 -0.00202 0.43136 D12 0.41548 0.00003 0.00000 -0.00467 -0.00467 0.41081 D13 -2.86875 -0.00004 0.00000 -0.00257 -0.00257 -2.87132 D14 -0.31547 0.00000 0.00000 -0.00006 -0.00006 -0.31553 D15 1.59326 -0.00002 0.00000 -0.00106 -0.00105 1.59221 D16 0.62809 -0.00004 0.00000 -0.00339 -0.00339 0.62470 D17 -3.10181 -0.00001 0.00000 -0.00089 -0.00088 -3.10269 D18 -1.19308 -0.00003 0.00000 -0.00188 -0.00187 -1.19495 D19 1.39100 -0.00006 0.00000 -0.00306 -0.00306 1.38795 D20 -2.33890 -0.00003 0.00000 -0.00055 -0.00055 -2.33945 D21 -0.43017 -0.00005 0.00000 -0.00154 -0.00154 -0.43171 D22 3.13646 0.00004 0.00000 0.00559 0.00559 -3.14114 D23 1.21635 0.00002 0.00000 0.00479 0.00479 1.22114 D24 -1.22504 0.00003 0.00000 0.00469 0.00469 -1.22035 D25 1.21633 0.00003 0.00000 0.00478 0.00478 1.22111 D26 -0.70377 0.00001 0.00000 0.00398 0.00398 -0.69979 D27 3.13803 0.00002 0.00000 0.00388 0.00388 -3.14128 D28 -1.22500 0.00001 0.00000 0.00461 0.00462 -1.22038 D29 3.13808 -0.00002 0.00000 0.00382 0.00382 -3.14129 D30 0.69669 0.00000 0.00000 0.00371 0.00372 0.70041 D31 -0.96397 0.00000 0.00000 0.00515 0.00515 -0.95882 D32 1.15395 0.00002 0.00000 0.00523 0.00523 1.15918 D33 -3.10898 0.00001 0.00000 0.00505 0.00506 -3.10393 D34 -0.99106 0.00002 0.00000 0.00514 0.00514 -0.98592 D35 1.15369 0.00002 0.00000 0.00540 0.00540 1.15908 D36 -3.01158 0.00004 0.00000 0.00548 0.00548 -3.00610 D37 -0.82040 0.00001 0.00000 -0.00321 -0.00320 -0.82361 D38 0.95513 0.00005 0.00000 0.00459 0.00459 0.95973 D39 -1.16223 -0.00003 0.00000 0.00438 0.00438 -1.15785 D40 3.10003 0.00004 0.00000 0.00473 0.00473 3.10476 D41 -1.16277 0.00003 0.00000 0.00472 0.00472 -1.15804 D42 3.00305 -0.00005 0.00000 0.00451 0.00451 3.00756 D43 0.98213 0.00002 0.00000 0.00486 0.00486 0.98699 D44 3.10050 0.00002 0.00000 0.00448 0.00448 3.10498 D45 0.98313 -0.00006 0.00000 0.00427 0.00427 0.98740 D46 -1.03779 0.00001 0.00000 0.00462 0.00462 -1.03318 D47 0.43343 -0.00002 0.00000 -0.00207 -0.00208 0.43135 D48 2.33851 0.00003 0.00000 0.00046 0.00046 2.33897 D49 -1.38768 0.00005 0.00000 -0.00082 -0.00082 -1.38850 D50 -1.58914 -0.00005 0.00000 -0.00353 -0.00354 -1.59267 D51 0.31594 0.00000 0.00000 -0.00100 -0.00100 0.31495 D52 2.87294 0.00002 0.00000 -0.00228 -0.00228 2.87066 D53 1.19696 -0.00006 0.00000 -0.00242 -0.00242 1.19454 D54 3.10204 -0.00001 0.00000 0.00012 0.00012 3.10215 D55 -0.62415 0.00001 0.00000 -0.00117 -0.00117 -0.62532 D56 -0.43023 -0.00002 0.00000 -0.00150 -0.00150 -0.43173 D57 1.39309 -0.00014 0.00000 -0.00462 -0.00462 1.38846 D58 -2.33930 0.00001 0.00000 -0.00039 -0.00039 -2.33969 D59 1.59271 0.00000 0.00000 -0.00052 -0.00052 1.59220 D60 -2.86716 -0.00012 0.00000 -0.00364 -0.00364 -2.87080 D61 -0.31636 0.00003 0.00000 0.00059 0.00059 -0.31576 D62 -1.19323 0.00001 0.00000 -0.00178 -0.00178 -1.19501 D63 0.63008 -0.00012 0.00000 -0.00490 -0.00490 0.62518 D64 -3.10230 0.00004 0.00000 -0.00067 -0.00067 -3.10297 D65 -2.29646 0.00000 0.00000 -0.00311 -0.00310 -2.29957 D66 1.40183 -0.00004 0.00000 -0.00206 -0.00206 1.39977 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.010423 0.001800 NO RMS Displacement 0.002726 0.001200 NO Predicted change in Energy=-2.767801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796724 -0.787359 0.141265 2 1 0 -2.871553 -0.770680 0.185166 3 6 0 -1.189081 -0.681624 -1.103524 4 1 0 -1.759544 -0.299329 -1.931900 5 1 0 -0.142403 -0.444646 -1.151450 6 6 0 -1.104054 -1.320068 1.221327 7 1 0 -0.052219 -1.121504 1.311875 8 1 0 -1.609426 -1.424264 2.165513 9 6 0 -0.314552 -3.153655 -0.562358 10 1 0 0.760284 -3.170445 -0.605862 11 6 0 -1.006736 -2.621034 -1.642659 12 1 0 -0.500434 -2.516671 -2.586352 13 1 0 -2.058435 -2.819914 -1.734059 14 6 0 -0.922643 -3.259267 0.682240 15 1 0 -1.969352 -3.496210 0.729310 16 1 0 -0.352602 -3.642087 1.510615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.389212 2.121170 0.000000 4 H 2.130157 2.437355 1.076004 0.000000 5 H 2.127285 3.056321 1.074239 1.801489 0.000000 6 C 1.389282 2.121205 2.412420 3.378522 2.705772 7 H 2.127270 3.056337 2.705568 3.756728 2.556215 8 H 2.130331 2.437604 3.378581 4.251683 3.756867 9 C 2.879458 3.574300 2.677424 3.480061 2.777660 10 H 3.574296 4.424346 3.200300 4.043663 2.922754 11 C 2.677467 3.200358 2.021194 2.457781 2.392702 12 H 3.480055 4.043761 2.457725 2.632540 2.545667 13 H 2.777879 2.923003 2.392830 2.545942 3.106849 14 C 2.677125 3.199750 3.147091 4.036751 3.448664 15 H 2.777314 2.922084 3.448188 4.164865 4.023313 16 H 3.479954 4.043131 4.037048 5.000442 4.165861 6 7 8 9 10 6 C 0.000000 7 H 1.074236 0.000000 8 H 1.075986 1.801460 0.000000 9 C 2.677104 2.776906 3.479767 0.000000 10 H 3.199730 2.921649 4.042920 1.075847 0.000000 11 C 3.147125 3.448038 4.037038 1.389192 2.121123 12 H 4.036661 4.164561 5.000344 2.129989 2.437042 13 H 3.448868 4.023334 4.166067 2.127298 3.056285 14 C 2.020895 2.392512 2.457440 1.389228 2.121165 15 H 2.392994 3.107091 2.546604 2.126997 3.056096 16 H 2.457669 2.546187 2.631965 2.130078 2.437301 11 12 13 14 15 11 C 0.000000 12 H 1.076007 0.000000 13 H 1.074233 1.801590 0.000000 14 C 2.412378 3.378373 2.705837 0.000000 15 H 2.705328 3.756439 2.556071 1.074224 0.000000 16 H 3.378399 4.251301 3.756826 1.075966 1.801554 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412741 -0.000315 -0.277670 2 1 0 -1.804553 -0.000598 -1.279641 3 6 0 -0.977717 1.206062 0.256484 4 1 0 -1.301442 2.125485 -0.199200 5 1 0 -0.823662 1.278293 1.317162 6 6 0 -0.977069 -1.206358 0.256890 7 1 0 -0.822594 -1.277922 1.317550 8 1 0 -1.300469 -2.126198 -0.198142 9 6 0 1.412661 0.000143 0.277650 10 1 0 1.804471 0.000015 1.279614 11 6 0 0.977296 1.206377 -0.256497 12 1 0 1.300732 2.125753 0.199494 13 1 0 0.823374 1.278673 -1.317184 14 6 0 0.977424 -1.206002 -0.256895 15 1 0 0.823549 -1.277398 -1.317641 16 1 0 1.301480 -2.125548 0.198216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906500 4.0321000 2.4709837 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7424862256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\chair_ts_guess_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000140 0.000395 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322318 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041099 -0.000055047 -0.000017396 2 1 -0.000001518 -0.000000570 -0.000000725 3 6 0.000022562 0.000010368 0.000005590 4 1 0.000003275 -0.000010427 0.000010310 5 1 0.000004291 -0.000021662 -0.000000414 6 6 0.000050753 -0.000097440 -0.000025440 7 1 0.000004963 0.000002214 0.000004022 8 1 -0.000017695 0.000013784 -0.000011239 9 6 0.000068247 0.000069575 -0.000029169 10 1 0.000009555 0.000008717 0.000000118 11 6 0.000011003 -0.000009491 -0.000016286 12 1 -0.000029386 0.000002652 -0.000000766 13 1 -0.000006919 0.000027615 0.000006515 14 6 -0.000051198 0.000021314 -0.000002636 15 1 -0.000024243 0.000030792 0.000052667 16 1 -0.000002592 0.000007606 0.000024849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097440 RMS 0.000029073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088306 RMS 0.000014347 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 14 15 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05603 0.00370 0.00902 0.01004 0.01382 Eigenvalues --- 0.01503 0.01602 0.01922 0.01934 0.02711 Eigenvalues --- 0.02878 0.03175 0.03630 0.03911 0.04498 Eigenvalues --- 0.05020 0.05566 0.05661 0.05977 0.06416 Eigenvalues --- 0.06729 0.07311 0.07366 0.08183 0.08701 Eigenvalues --- 0.09417 0.09965 0.13455 0.30299 0.35091 Eigenvalues --- 0.36719 0.38927 0.39103 0.39349 0.39708 Eigenvalues --- 0.39856 0.39875 0.40010 0.40316 0.40430 Eigenvalues --- 0.43803 0.48752 Eigenvectors required to have negative eigenvalues: R12 R7 R8 D54 D51 1 -0.49397 0.40259 0.20658 -0.18489 -0.16728 D48 R15 D65 R3 R14 1 -0.15129 0.14876 0.14546 0.14541 -0.14500 RFO step: Lambda0=3.344385863D-08 Lambda=-4.27269686D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039116 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 0.00000 0.00000 2.03307 R2 2.62523 -0.00001 0.00000 0.00014 0.00014 2.62537 R3 2.62536 0.00000 0.00000 0.00003 0.00003 2.62539 R4 5.44139 -0.00003 0.00000 -0.00073 -0.00073 5.44066 R5 2.03335 -0.00001 0.00000 -0.00004 -0.00004 2.03331 R6 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R7 3.81950 -0.00002 0.00000 -0.00208 -0.00208 3.81742 R8 4.64443 -0.00001 0.00000 -0.00210 -0.00210 4.64233 R9 4.97478 -0.00001 0.00000 -0.00247 -0.00247 4.97231 R10 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R11 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R12 3.81894 -0.00009 0.00000 -0.00159 -0.00159 3.81735 R13 2.03306 0.00001 0.00000 0.00000 0.00000 2.03306 R14 2.62519 0.00001 0.00000 0.00012 0.00012 2.62531 R15 2.62526 0.00007 0.00000 0.00021 0.00021 2.62547 R16 2.03336 -0.00001 0.00000 -0.00006 -0.00006 2.03330 R17 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R18 2.02999 0.00002 0.00000 0.00006 0.00006 2.03005 R19 2.03328 0.00002 0.00000 0.00007 0.00007 2.03335 A1 2.06277 0.00000 0.00000 0.00004 0.00004 2.06282 A2 2.06273 0.00000 0.00000 0.00013 0.00013 2.06286 A3 2.13763 0.00001 0.00000 0.00031 0.00031 2.13794 A4 2.10332 0.00000 0.00000 -0.00024 -0.00024 2.10308 A5 1.17932 0.00000 0.00000 -0.00037 -0.00037 1.17894 A6 1.17908 0.00000 0.00000 -0.00012 -0.00012 1.17896 A7 2.07713 -0.00001 0.00000 -0.00016 -0.00016 2.07697 A8 2.07481 0.00001 0.00000 -0.00004 -0.00004 2.07477 A9 1.77771 0.00000 0.00000 0.00015 0.00015 1.77786 A10 2.22225 0.00000 0.00000 0.00038 0.00038 2.22263 A11 1.98651 0.00001 0.00000 -0.00003 -0.00003 1.98648 A12 1.75523 0.00000 0.00000 0.00006 0.00006 1.75529 A13 1.68290 -0.00001 0.00000 0.00018 0.00018 1.68309 A14 1.43517 0.00000 0.00000 0.00030 0.00030 1.43546 A15 2.07469 0.00000 0.00000 -0.00007 -0.00007 2.07462 A16 2.07733 -0.00002 0.00000 -0.00046 -0.00046 2.07688 A17 1.77758 0.00001 0.00000 0.00025 0.00025 1.77783 A18 1.98649 0.00001 0.00000 -0.00006 -0.00006 1.98643 A19 1.68299 0.00001 0.00000 0.00031 0.00031 1.68330 A20 1.75516 -0.00001 0.00000 0.00051 0.00051 1.75567 A21 2.13763 0.00001 0.00000 -0.00005 -0.00005 2.13758 A22 1.17935 0.00000 0.00000 -0.00030 -0.00030 1.17905 A23 1.17910 -0.00002 0.00000 -0.00010 -0.00010 1.17900 A24 2.06273 0.00000 0.00000 0.00005 0.00005 2.06278 A25 2.06275 0.00001 0.00000 0.00008 0.00008 2.06283 A26 2.10335 -0.00001 0.00000 -0.00026 -0.00026 2.10309 A27 1.77768 -0.00001 0.00000 0.00006 0.00006 1.77774 A28 1.68305 -0.00001 0.00000 0.00021 0.00021 1.68325 A29 2.07688 0.00001 0.00000 0.00016 0.00016 2.07704 A30 2.07487 0.00001 0.00000 -0.00002 -0.00002 2.07485 A31 1.98668 -0.00001 0.00000 -0.00024 -0.00024 1.98644 A32 1.20104 -0.00001 0.00000 0.00023 0.00023 1.20126 A33 1.77760 0.00000 0.00000 0.00015 0.00015 1.77775 A34 1.68353 -0.00002 0.00000 -0.00036 -0.00036 1.68317 A35 1.75544 -0.00001 0.00000 -0.00018 -0.00018 1.75526 A36 2.07434 0.00003 0.00000 0.00049 0.00049 2.07483 A37 2.07703 0.00000 0.00000 0.00011 0.00011 2.07714 A38 1.98670 -0.00002 0.00000 -0.00039 -0.00039 1.98630 D1 0.31518 0.00000 0.00000 0.00024 0.00024 0.31542 D2 2.87086 0.00000 0.00000 -0.00017 -0.00017 2.87069 D3 -1.59265 0.00000 0.00000 0.00013 0.00013 -1.59252 D4 -1.61320 0.00001 0.00000 0.00051 0.00051 -1.61268 D5 3.10233 0.00000 0.00000 0.00006 0.00006 3.10239 D6 -0.62517 0.00001 0.00000 -0.00035 -0.00035 -0.62553 D7 1.19450 0.00000 0.00000 -0.00005 -0.00005 1.19445 D8 1.17396 0.00001 0.00000 0.00033 0.00033 1.17428 D9 2.33918 0.00001 0.00000 0.00044 0.00044 2.33962 D10 -1.38832 0.00001 0.00000 0.00003 0.00003 -1.38829 D11 0.43136 0.00001 0.00000 0.00033 0.00033 0.43169 D12 0.41081 0.00002 0.00000 0.00071 0.00071 0.41152 D13 -2.87132 0.00001 0.00000 0.00076 0.00076 -2.87056 D14 -0.31553 0.00000 0.00000 -0.00033 -0.00033 -0.31586 D15 1.59221 -0.00001 0.00000 0.00027 0.00027 1.59247 D16 0.62470 0.00000 0.00000 0.00096 0.00096 0.62567 D17 -3.10269 -0.00001 0.00000 -0.00013 -0.00013 -3.10282 D18 -1.19495 -0.00002 0.00000 0.00047 0.00047 -1.19449 D19 1.38795 0.00000 0.00000 0.00048 0.00048 1.38842 D20 -2.33945 -0.00001 0.00000 -0.00061 -0.00061 -2.34006 D21 -0.43171 -0.00002 0.00000 -0.00002 -0.00002 -0.43173 D22 -3.14114 0.00000 0.00000 -0.00048 -0.00048 3.14157 D23 1.22114 0.00000 0.00000 -0.00039 -0.00039 1.22075 D24 -1.22035 0.00000 0.00000 -0.00042 -0.00042 -1.22077 D25 1.22111 0.00000 0.00000 -0.00027 -0.00027 1.22084 D26 -0.69979 -0.00001 0.00000 -0.00019 -0.00019 -0.69998 D27 -3.14128 0.00000 0.00000 -0.00022 -0.00022 -3.14150 D28 -1.22038 0.00000 0.00000 -0.00045 -0.00045 -1.22083 D29 -3.14129 -0.00001 0.00000 -0.00036 -0.00036 3.14153 D30 0.70041 0.00000 0.00000 -0.00039 -0.00039 0.70001 D31 -0.95882 -0.00001 0.00000 -0.00057 -0.00057 -0.95939 D32 1.15918 -0.00001 0.00000 -0.00051 -0.00051 1.15867 D33 -3.10393 0.00000 0.00000 -0.00048 -0.00048 -3.10441 D34 -0.98592 0.00000 0.00000 -0.00042 -0.00042 -0.98634 D35 1.15908 0.00000 0.00000 -0.00051 -0.00051 1.15857 D36 -3.00610 0.00000 0.00000 -0.00045 -0.00045 -3.00655 D37 -0.82361 0.00001 0.00000 0.00058 0.00058 -0.82303 D38 0.95973 0.00001 0.00000 -0.00027 -0.00027 0.95946 D39 -1.15785 -0.00001 0.00000 -0.00071 -0.00071 -1.15856 D40 3.10476 0.00001 0.00000 -0.00017 -0.00017 3.10459 D41 -1.15804 0.00001 0.00000 -0.00036 -0.00036 -1.15840 D42 3.00756 -0.00002 0.00000 -0.00080 -0.00080 3.00677 D43 0.98699 0.00000 0.00000 -0.00025 -0.00025 0.98673 D44 3.10498 0.00000 0.00000 -0.00049 -0.00049 3.10449 D45 0.98740 -0.00003 0.00000 -0.00093 -0.00093 0.98648 D46 -1.03318 0.00000 0.00000 -0.00038 -0.00038 -1.03356 D47 0.43135 0.00000 0.00000 0.00031 0.00031 0.43167 D48 2.33897 0.00001 0.00000 0.00029 0.00029 2.33926 D49 -1.38850 0.00002 0.00000 0.00003 0.00003 -1.38847 D50 -1.59267 -0.00001 0.00000 0.00049 0.00049 -1.59218 D51 0.31495 0.00000 0.00000 0.00047 0.00047 0.31541 D52 2.87066 0.00001 0.00000 0.00021 0.00021 2.87087 D53 1.19454 -0.00001 0.00000 0.00009 0.00009 1.19463 D54 3.10215 0.00000 0.00000 0.00007 0.00007 3.10222 D55 -0.62532 0.00001 0.00000 -0.00019 -0.00019 -0.62551 D56 -0.43173 -0.00001 0.00000 0.00003 0.00003 -0.43170 D57 1.38846 -0.00002 0.00000 -0.00014 -0.00014 1.38832 D58 -2.33969 0.00001 0.00000 0.00010 0.00010 -2.33959 D59 1.59220 -0.00001 0.00000 -0.00008 -0.00008 1.59211 D60 -2.87080 -0.00002 0.00000 -0.00024 -0.00024 -2.87104 D61 -0.31576 0.00001 0.00000 -0.00001 -0.00001 -0.31577 D62 -1.19501 -0.00001 0.00000 0.00033 0.00033 -1.19468 D63 0.62518 -0.00002 0.00000 0.00016 0.00016 0.62534 D64 -3.10297 0.00001 0.00000 0.00040 0.00040 -3.10257 D65 -2.29957 0.00000 0.00000 -0.00007 -0.00007 -2.29964 D66 1.39977 -0.00001 0.00000 0.00011 0.00011 1.39988 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001328 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-1.969198D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.8795 -DE/DX = 0.0 ! ! R5 R(3,4) 1.076 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R7 R(3,11) 2.0212 -DE/DX = 0.0 ! ! R8 R(3,12) 2.4577 -DE/DX = 0.0 ! ! R9 R(4,12) 2.6325 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,8) 1.076 -DE/DX = 0.0 ! ! R12 R(6,14) 2.0209 -DE/DX = -0.0001 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3892 -DE/DX = 0.0001 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1881 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1855 -DE/DX = 0.0 ! ! A3 A(2,1,9) 122.477 -DE/DX = 0.0 ! ! A4 A(3,1,6) 120.5112 -DE/DX = 0.0 ! ! A5 A(3,1,9) 67.5699 -DE/DX = 0.0 ! ! A6 A(6,1,9) 67.5563 -DE/DX = 0.0 ! ! A7 A(1,3,4) 119.0107 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.8779 -DE/DX = 0.0 ! ! A9 A(1,3,11) 101.8552 -DE/DX = 0.0 ! ! A10 A(1,3,12) 127.3254 -DE/DX = 0.0 ! ! A11 A(4,3,5) 113.8186 -DE/DX = 0.0 ! ! A12 A(4,3,11) 100.5673 -DE/DX = 0.0 ! ! A13 A(5,3,11) 96.4233 -DE/DX = 0.0 ! ! A14 A(5,3,12) 82.229 -DE/DX = 0.0 ! ! A15 A(1,6,7) 118.8709 -DE/DX = 0.0 ! ! A16 A(1,6,8) 119.0224 -DE/DX = 0.0 ! ! A17 A(1,6,14) 101.8479 -DE/DX = 0.0 ! ! A18 A(7,6,8) 113.8174 -DE/DX = 0.0 ! ! A19 A(7,6,14) 96.4283 -DE/DX = 0.0 ! ! A20 A(8,6,14) 100.5632 -DE/DX = 0.0 ! ! A21 A(1,9,10) 122.4771 -DE/DX = 0.0 ! ! A22 A(1,9,11) 67.5717 -DE/DX = 0.0 ! ! A23 A(1,9,14) 67.5574 -DE/DX = 0.0 ! ! A24 A(10,9,11) 118.1859 -DE/DX = 0.0 ! ! A25 A(10,9,14) 118.1869 -DE/DX = 0.0 ! ! A26 A(11,9,14) 120.5131 -DE/DX = 0.0 ! ! A27 A(3,11,9) 101.8535 -DE/DX = 0.0 ! ! A28 A(3,11,13) 96.4316 -DE/DX = 0.0 ! ! A29 A(9,11,12) 118.9965 -DE/DX = 0.0 ! ! A30 A(9,11,13) 118.8812 -DE/DX = 0.0 ! ! A31 A(12,11,13) 113.8286 -DE/DX = 0.0 ! ! A32 A(4,12,11) 68.8144 -DE/DX = 0.0 ! ! A33 A(6,14,9) 101.8488 -DE/DX = 0.0 ! ! A34 A(6,14,15) 96.4593 -DE/DX = 0.0 ! ! A35 A(6,14,16) 100.5792 -DE/DX = 0.0 ! ! A36 A(9,14,15) 118.8509 -DE/DX = 0.0 ! ! A37 A(9,14,16) 119.0049 -DE/DX = 0.0 ! ! A38 A(15,14,16) 113.8292 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0582 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4882 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.252 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) -92.4293 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 177.7502 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -35.8199 -DE/DX = 0.0 ! ! D7 D(6,1,3,11) 68.44 -DE/DX = 0.0 ! ! D8 D(6,1,3,12) 67.2627 -DE/DX = 0.0 ! ! D9 D(9,1,3,4) 134.0251 -DE/DX = 0.0 ! ! D10 D(9,1,3,5) -79.545 -DE/DX = 0.0 ! ! D11 D(9,1,3,11) 24.7149 -DE/DX = 0.0 ! ! D12 D(9,1,3,12) 23.5376 -DE/DX = 0.0 ! ! D13 D(2,1,6,7) -164.5146 -DE/DX = 0.0 ! ! D14 D(2,1,6,8) -18.0786 -DE/DX = 0.0 ! ! D15 D(2,1,6,14) 91.2267 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) 35.7929 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) -177.7711 -DE/DX = 0.0 ! ! D18 D(3,1,6,14) -68.4658 -DE/DX = 0.0 ! ! D19 D(9,1,6,7) 79.5234 -DE/DX = 0.0 ! ! D20 D(9,1,6,8) -134.0406 -DE/DX = 0.0 ! ! D21 D(9,1,6,14) -24.7353 -DE/DX = 0.0 ! ! D22 D(2,1,9,10) 180.026 -DE/DX = 0.0 ! ! D23 D(2,1,9,11) 69.9663 -DE/DX = 0.0 ! ! D24 D(2,1,9,14) -69.9207 -DE/DX = 0.0 ! ! D25 D(3,1,9,10) 69.9646 -DE/DX = 0.0 ! ! D26 D(3,1,9,11) -40.0951 -DE/DX = 0.0 ! ! D27 D(3,1,9,14) -179.9821 -DE/DX = 0.0 ! ! D28 D(6,1,9,10) -69.9229 -DE/DX = 0.0 ! ! D29 D(6,1,9,11) 180.0174 -DE/DX = 0.0 ! ! D30 D(6,1,9,14) 40.1304 -DE/DX = 0.0 ! ! D31 D(1,3,11,9) -54.9364 -DE/DX = 0.0 ! ! D32 D(1,3,11,13) 66.4162 -DE/DX = 0.0 ! ! D33 D(4,3,11,9) -177.8418 -DE/DX = 0.0 ! ! D34 D(4,3,11,13) -56.4892 -DE/DX = 0.0 ! ! D35 D(5,3,11,9) 66.4106 -DE/DX = 0.0 ! ! D36 D(5,3,11,13) -172.2367 -DE/DX = 0.0 ! ! D37 D(11,4,12,3) -47.1893 -DE/DX = 0.0 ! ! D38 D(1,6,14,9) 54.9883 -DE/DX = 0.0 ! ! D39 D(1,6,14,15) -66.3399 -DE/DX = 0.0 ! ! D40 D(1,6,14,16) 177.8895 -DE/DX = 0.0 ! ! D41 D(7,6,14,9) -66.351 -DE/DX = 0.0 ! ! D42 D(7,6,14,15) 172.3208 -DE/DX = 0.0 ! ! D43 D(7,6,14,16) 56.5501 -DE/DX = 0.0 ! ! D44 D(8,6,14,9) 177.9022 -DE/DX = 0.0 ! ! D45 D(8,6,14,15) 56.5741 -DE/DX = 0.0 ! ! D46 D(8,6,14,16) -59.1966 -DE/DX = 0.0 ! ! D47 D(1,9,11,3) 24.7147 -DE/DX = 0.0 ! ! D48 D(1,9,11,12) 134.0132 -DE/DX = 0.0 ! ! D49 D(1,9,11,13) -79.5552 -DE/DX = 0.0 ! ! D50 D(10,9,11,3) -91.2534 -DE/DX = 0.0 ! ! D51 D(10,9,11,12) 18.0451 -DE/DX = 0.0 ! ! D52 D(10,9,11,13) 164.4767 -DE/DX = 0.0 ! ! D53 D(14,9,11,3) 68.4418 -DE/DX = 0.0 ! ! D54 D(14,9,11,12) 177.7404 -DE/DX = 0.0 ! ! D55 D(14,9,11,13) -35.828 -DE/DX = 0.0 ! ! D56 D(1,9,14,6) -24.7362 -DE/DX = 0.0 ! ! D57 D(1,9,14,15) 79.553 -DE/DX = 0.0 ! ! D58 D(1,9,14,16) -134.0542 -DE/DX = 0.0 ! ! D59 D(10,9,14,6) 91.2261 -DE/DX = 0.0 ! ! D60 D(10,9,14,15) -164.4847 -DE/DX = 0.0 ! ! D61 D(10,9,14,16) -18.0919 -DE/DX = 0.0 ! ! D62 D(11,9,14,6) -68.469 -DE/DX = 0.0 ! ! D63 D(11,9,14,15) 35.8203 -DE/DX = 0.0 ! ! D64 D(11,9,14,16) -177.7869 -DE/DX = 0.0 ! ! D65 D(9,11,12,4) -131.7555 -DE/DX = 0.0 ! ! D66 D(13,11,12,4) 80.2011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796724 -0.787359 0.141265 2 1 0 -2.871553 -0.770680 0.185166 3 6 0 -1.189081 -0.681624 -1.103524 4 1 0 -1.759544 -0.299329 -1.931900 5 1 0 -0.142403 -0.444646 -1.151450 6 6 0 -1.104054 -1.320068 1.221327 7 1 0 -0.052219 -1.121504 1.311875 8 1 0 -1.609426 -1.424264 2.165513 9 6 0 -0.314552 -3.153655 -0.562358 10 1 0 0.760284 -3.170445 -0.605862 11 6 0 -1.006736 -2.621034 -1.642659 12 1 0 -0.500434 -2.516671 -2.586352 13 1 0 -2.058435 -2.819914 -1.734059 14 6 0 -0.922643 -3.259267 0.682240 15 1 0 -1.969352 -3.496210 0.729310 16 1 0 -0.352602 -3.642087 1.510615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.389212 2.121170 0.000000 4 H 2.130157 2.437355 1.076004 0.000000 5 H 2.127285 3.056321 1.074239 1.801489 0.000000 6 C 1.389282 2.121205 2.412420 3.378522 2.705772 7 H 2.127270 3.056337 2.705568 3.756728 2.556215 8 H 2.130331 2.437604 3.378581 4.251683 3.756867 9 C 2.879458 3.574300 2.677424 3.480061 2.777660 10 H 3.574296 4.424346 3.200300 4.043663 2.922754 11 C 2.677467 3.200358 2.021194 2.457781 2.392702 12 H 3.480055 4.043761 2.457725 2.632540 2.545667 13 H 2.777879 2.923003 2.392830 2.545942 3.106849 14 C 2.677125 3.199750 3.147091 4.036751 3.448664 15 H 2.777314 2.922084 3.448188 4.164865 4.023313 16 H 3.479954 4.043131 4.037048 5.000442 4.165861 6 7 8 9 10 6 C 0.000000 7 H 1.074236 0.000000 8 H 1.075986 1.801460 0.000000 9 C 2.677104 2.776906 3.479767 0.000000 10 H 3.199730 2.921649 4.042920 1.075847 0.000000 11 C 3.147125 3.448038 4.037038 1.389192 2.121123 12 H 4.036661 4.164561 5.000344 2.129989 2.437042 13 H 3.448868 4.023334 4.166067 2.127298 3.056285 14 C 2.020895 2.392512 2.457440 1.389228 2.121165 15 H 2.392994 3.107091 2.546604 2.126997 3.056096 16 H 2.457669 2.546187 2.631965 2.130078 2.437301 11 12 13 14 15 11 C 0.000000 12 H 1.076007 0.000000 13 H 1.074233 1.801590 0.000000 14 C 2.412378 3.378373 2.705837 0.000000 15 H 2.705328 3.756439 2.556071 1.074224 0.000000 16 H 3.378399 4.251301 3.756826 1.075966 1.801554 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412741 -0.000315 -0.277670 2 1 0 -1.804553 -0.000598 -1.279641 3 6 0 -0.977717 1.206062 0.256484 4 1 0 -1.301442 2.125485 -0.199200 5 1 0 -0.823662 1.278293 1.317162 6 6 0 -0.977069 -1.206358 0.256890 7 1 0 -0.822594 -1.277922 1.317550 8 1 0 -1.300469 -2.126198 -0.198142 9 6 0 1.412661 0.000143 0.277650 10 1 0 1.804471 0.000015 1.279614 11 6 0 0.977296 1.206377 -0.256497 12 1 0 1.300732 2.125753 0.199494 13 1 0 0.823374 1.278673 -1.317184 14 6 0 0.977424 -1.206002 -0.256895 15 1 0 0.823549 -1.277398 -1.317641 16 1 0 1.301480 -2.125548 0.198216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906500 4.0321000 2.4709837 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10049 -1.03229 -0.95516 -0.87207 Alpha occ. eigenvalues -- -0.76457 -0.74763 -0.65469 -0.63085 -0.60680 Alpha occ. eigenvalues -- -0.57224 -0.52888 -0.50790 -0.50751 -0.50303 Alpha occ. eigenvalues -- -0.47898 -0.33701 -0.28113 Alpha virt. eigenvalues -- 0.14421 0.20659 0.28003 0.28798 0.30974 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34105 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41867 0.53030 0.53984 Alpha virt. eigenvalues -- 0.57310 0.57361 0.88000 0.88834 0.89364 Alpha virt. eigenvalues -- 0.93599 0.97947 0.98266 1.06964 1.07131 Alpha virt. eigenvalues -- 1.07489 1.09167 1.12133 1.14685 1.20024 Alpha virt. eigenvalues -- 1.26117 1.28956 1.29579 1.31543 1.33177 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40626 1.41952 1.43379 Alpha virt. eigenvalues -- 1.45966 1.48853 1.61267 1.62732 1.67678 Alpha virt. eigenvalues -- 1.77713 1.95806 2.00039 2.28243 2.30771 Alpha virt. eigenvalues -- 2.75374 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303539 0.407678 0.438545 -0.044492 -0.049741 0.438381 2 H 0.407678 0.468746 -0.042379 -0.002380 0.002275 -0.042382 3 C 0.438545 -0.042379 5.372745 0.387650 0.397077 -0.112801 4 H -0.044492 -0.002380 0.387650 0.471782 -0.024086 0.003384 5 H -0.049741 0.002275 0.397077 -0.024086 0.474389 0.000553 6 C 0.438381 -0.042382 -0.112801 0.003384 0.000553 5.372788 7 H -0.049747 0.002275 0.000557 -0.000042 0.001855 0.397065 8 H -0.044459 -0.002376 0.003382 -0.000062 -0.000042 0.387643 9 C -0.052573 0.000010 -0.055685 0.001080 -0.006372 -0.055740 10 H 0.000009 0.000004 0.000218 -0.000016 0.000396 0.000215 11 C -0.055679 0.000218 0.093259 -0.010524 -0.020958 -0.018449 12 H 0.001081 -0.000016 -0.010527 -0.000290 -0.000562 0.000187 13 H -0.006371 0.000396 -0.020951 -0.000562 0.000956 0.000459 14 C -0.055736 0.000215 -0.018450 0.000187 0.000460 0.093502 15 H -0.006374 0.000397 0.000460 -0.000011 -0.000005 -0.020954 16 H 0.001080 -0.000016 0.000187 0.000000 -0.000011 -0.010546 7 8 9 10 11 12 1 C -0.049747 -0.044459 -0.052573 0.000009 -0.055679 0.001081 2 H 0.002275 -0.002376 0.000010 0.000004 0.000218 -0.000016 3 C 0.000557 0.003382 -0.055685 0.000218 0.093259 -0.010527 4 H -0.000042 -0.000062 0.001080 -0.000016 -0.010524 -0.000290 5 H 0.001855 -0.000042 -0.006372 0.000396 -0.020958 -0.000562 6 C 0.397065 0.387643 -0.055740 0.000215 -0.018449 0.000187 7 H 0.474417 -0.024079 -0.006379 0.000398 0.000461 -0.000011 8 H -0.024079 0.471731 0.001081 -0.000016 0.000187 0.000000 9 C -0.006379 0.001081 5.303645 0.407688 0.438543 -0.044519 10 H 0.000398 -0.000016 0.407688 0.468767 -0.042388 -0.002382 11 C 0.000461 0.000187 0.438543 -0.042388 5.372791 0.387651 12 H -0.000011 0.000000 -0.044519 -0.002382 0.387651 0.471808 13 H -0.000005 -0.000011 -0.049735 0.002275 0.397080 -0.024074 14 C -0.020979 -0.010547 0.438314 -0.042390 -0.112819 0.003387 15 H 0.000957 -0.000561 -0.049787 0.002277 0.000554 -0.000042 16 H -0.000560 -0.000290 -0.044490 -0.002380 0.003385 -0.000062 13 14 15 16 1 C -0.006371 -0.055736 -0.006374 0.001080 2 H 0.000396 0.000215 0.000397 -0.000016 3 C -0.020951 -0.018450 0.000460 0.000187 4 H -0.000562 0.000187 -0.000011 0.000000 5 H 0.000956 0.000460 -0.000005 -0.000011 6 C 0.000459 0.093502 -0.020954 -0.010546 7 H -0.000005 -0.020979 0.000957 -0.000560 8 H -0.000011 -0.010547 -0.000561 -0.000290 9 C -0.049735 0.438314 -0.049787 -0.044490 10 H 0.002275 -0.042390 0.002277 -0.002380 11 C 0.397080 -0.112819 0.000554 0.003385 12 H -0.024074 0.003387 -0.000042 -0.000062 13 H 0.474363 0.000554 0.001856 -0.000042 14 C 0.000554 5.372926 0.397075 0.387655 15 H 0.001856 0.397075 0.474428 -0.024066 16 H -0.000042 0.387655 -0.024066 0.471759 Mulliken charges: 1 1 C -0.225140 2 H 0.207337 3 C -0.433286 4 H 0.218382 5 H 0.223816 6 C -0.433305 7 H 0.223817 8 H 0.218419 9 C -0.225081 10 H 0.207324 11 C -0.433310 12 H 0.218373 13 H 0.223813 14 C -0.433351 15 H 0.223796 16 H 0.218397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017803 3 C 0.008912 6 C 0.008930 9 C -0.017757 11 C 0.008876 14 C 0.008841 Electronic spatial extent (au): = 569.9917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0002 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3715 YY= -35.6424 ZZ= -36.8763 XY= -0.0021 XZ= 2.0240 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4081 YY= 3.3210 ZZ= 2.0871 XY= -0.0021 XZ= 2.0240 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= -0.0030 ZZZ= -0.0010 XYY= -0.0005 XXY= -0.0034 XXZ= -0.0014 XZZ= 0.0019 YZZ= 0.0033 YYZ= 0.0017 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7985 YYYY= -308.2316 ZZZZ= -86.4913 XXXY= -0.0150 XXXZ= 13.2380 YYYX= -0.0060 YYYZ= 0.0018 ZZZX= 2.6492 ZZZY= -0.0004 XXYY= -111.5026 XXZZ= -73.4828 YYZZ= -68.8240 XXYZ= 0.0019 YYXZ= 4.0258 ZZXY= -0.0009 N-N= 2.317424862256D+02 E-N=-1.001825568900D+03 KE= 2.312263091420D+02 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RHF|3-21G|C6H10|KL1111|18-Mar-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,-1.7967242258,-0.7873591754 ,0.1412651369|H,-2.8715527839,-0.7706796862,0.185165593|C,-1.189080613 4,-0.681624195,-1.1035236555|H,-1.7595438333,-0.2993294786,-1.93189972 73|H,-0.1424029704,-0.4446458362,-1.151449504|C,-1.1040536272,-1.32006 7881,1.2213267656|H,-0.0522186113,-1.1215038471,1.3118748747|H,-1.6094 264159,-1.4242635343,2.1655133258|C,-0.3145517077,-3.1536551287,-0.562 3580329|H,0.7602844451,-3.1704447861,-0.6058619309|C,-1.0067363764,-2. 6210337062,-1.6426591826|H,-0.5004344513,-2.5166709246,-2.5863523649|H ,-2.0584349201,-2.8199138217,-1.73405915|C,-0.9226433967,-3.2592671709 ,0.6822399558|H,-1.9693522815,-3.4962103471,0.7293097737|H,-0.35260248 03,-3.6420869407,1.5106149528||Version=EM64W-G09RevD.01|State=1-A|HF=- 231.6193223|RMSD=3.177e-009|RMSF=2.907e-005|Dipole=0.0000888,-0.000179 7,0.0000392|Quadrupole=1.8704808,-3.8501751,1.9796943,0.5970717,0.1860 451,-1.7572599|PG=C01 [X(C6H10)]||@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 1 minutes 26.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 18 13:04:03 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\chair_ts_guess_opt+freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7967242258,-0.7873591754,0.1412651369 H,0,-2.8715527839,-0.7706796862,0.185165593 C,0,-1.1890806134,-0.681624195,-1.1035236555 H,0,-1.7595438333,-0.2993294786,-1.9318997273 H,0,-0.1424029704,-0.4446458362,-1.151449504 C,0,-1.1040536272,-1.320067881,1.2213267656 H,0,-0.0522186113,-1.1215038471,1.3118748747 H,0,-1.6094264159,-1.4242635343,2.1655133258 C,0,-0.3145517077,-3.1536551287,-0.5623580329 H,0,0.7602844451,-3.1704447861,-0.6058619309 C,0,-1.0067363764,-2.6210337062,-1.6426591826 H,0,-0.5004344513,-2.5166709246,-2.5863523649 H,0,-2.0584349201,-2.8199138217,-1.73405915 C,0,-0.9226433967,-3.2592671709,0.6822399558 H,0,-1.9693522815,-3.4962103471,0.7293097737 H,0,-0.3526024803,-3.6420869407,1.5106149528 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.8795 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.0212 calculate D2E/DX2 analytically ! ! R8 R(3,12) 2.4577 calculate D2E/DX2 analytically ! ! R9 R(4,12) 2.6325 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.0209 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1881 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1855 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 122.477 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 120.5112 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 67.5699 calculate D2E/DX2 analytically ! ! A6 A(6,1,9) 67.5563 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 119.0107 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.8779 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 101.8552 calculate D2E/DX2 analytically ! ! A10 A(1,3,12) 127.3254 calculate D2E/DX2 analytically ! ! A11 A(4,3,5) 113.8186 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 100.5673 calculate D2E/DX2 analytically ! ! A13 A(5,3,11) 96.4233 calculate D2E/DX2 analytically ! ! A14 A(5,3,12) 82.229 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 118.8709 calculate D2E/DX2 analytically ! ! A16 A(1,6,8) 119.0224 calculate D2E/DX2 analytically ! ! A17 A(1,6,14) 101.8479 calculate D2E/DX2 analytically ! ! A18 A(7,6,8) 113.8174 calculate D2E/DX2 analytically ! ! A19 A(7,6,14) 96.4283 calculate D2E/DX2 analytically ! ! A20 A(8,6,14) 100.5632 calculate D2E/DX2 analytically ! ! A21 A(1,9,10) 122.4771 calculate D2E/DX2 analytically ! ! A22 A(1,9,11) 67.5717 calculate D2E/DX2 analytically ! ! A23 A(1,9,14) 67.5574 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 118.1859 calculate D2E/DX2 analytically ! ! A25 A(10,9,14) 118.1869 calculate D2E/DX2 analytically ! ! A26 A(11,9,14) 120.5131 calculate D2E/DX2 analytically ! ! A27 A(3,11,9) 101.8535 calculate D2E/DX2 analytically ! ! A28 A(3,11,13) 96.4316 calculate D2E/DX2 analytically ! ! A29 A(9,11,12) 118.9965 calculate D2E/DX2 analytically ! ! A30 A(9,11,13) 118.8812 calculate D2E/DX2 analytically ! ! A31 A(12,11,13) 113.8286 calculate D2E/DX2 analytically ! ! A32 A(4,12,11) 68.8144 calculate D2E/DX2 analytically ! ! A33 A(6,14,9) 101.8488 calculate D2E/DX2 analytically ! ! A34 A(6,14,15) 96.4593 calculate D2E/DX2 analytically ! ! A35 A(6,14,16) 100.5792 calculate D2E/DX2 analytically ! ! A36 A(9,14,15) 118.8509 calculate D2E/DX2 analytically ! ! A37 A(9,14,16) 119.0049 calculate D2E/DX2 analytically ! ! A38 A(15,14,16) 113.8292 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0582 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4882 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.252 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) -92.4293 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 177.7502 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) -35.8199 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,11) 68.44 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,12) 67.2627 calculate D2E/DX2 analytically ! ! D9 D(9,1,3,4) 134.0251 calculate D2E/DX2 analytically ! ! D10 D(9,1,3,5) -79.545 calculate D2E/DX2 analytically ! ! D11 D(9,1,3,11) 24.7149 calculate D2E/DX2 analytically ! ! D12 D(9,1,3,12) 23.5376 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,7) -164.5146 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,8) -18.0786 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,14) 91.2267 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) 35.7929 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) -177.7711 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,14) -68.4658 calculate D2E/DX2 analytically ! ! D19 D(9,1,6,7) 79.5234 calculate D2E/DX2 analytically ! ! D20 D(9,1,6,8) -134.0406 calculate D2E/DX2 analytically ! ! D21 D(9,1,6,14) -24.7353 calculate D2E/DX2 analytically ! ! D22 D(2,1,9,10) -179.974 calculate D2E/DX2 analytically ! ! D23 D(2,1,9,11) 69.9663 calculate D2E/DX2 analytically ! ! D24 D(2,1,9,14) -69.9207 calculate D2E/DX2 analytically ! ! D25 D(3,1,9,10) 69.9646 calculate D2E/DX2 analytically ! ! D26 D(3,1,9,11) -40.0951 calculate D2E/DX2 analytically ! ! D27 D(3,1,9,14) -179.9821 calculate D2E/DX2 analytically ! ! D28 D(6,1,9,10) -69.9229 calculate D2E/DX2 analytically ! ! D29 D(6,1,9,11) -179.9826 calculate D2E/DX2 analytically ! ! D30 D(6,1,9,14) 40.1304 calculate D2E/DX2 analytically ! ! D31 D(1,3,11,9) -54.9364 calculate D2E/DX2 analytically ! ! D32 D(1,3,11,13) 66.4162 calculate D2E/DX2 analytically ! ! D33 D(4,3,11,9) -177.8418 calculate D2E/DX2 analytically ! ! D34 D(4,3,11,13) -56.4892 calculate D2E/DX2 analytically ! ! D35 D(5,3,11,9) 66.4106 calculate D2E/DX2 analytically ! ! D36 D(5,3,11,13) -172.2367 calculate D2E/DX2 analytically ! ! D37 D(11,4,12,3) -47.1893 calculate D2E/DX2 analytically ! ! D38 D(1,6,14,9) 54.9883 calculate D2E/DX2 analytically ! ! D39 D(1,6,14,15) -66.3399 calculate D2E/DX2 analytically ! ! D40 D(1,6,14,16) 177.8895 calculate D2E/DX2 analytically ! ! D41 D(7,6,14,9) -66.351 calculate D2E/DX2 analytically ! ! D42 D(7,6,14,15) 172.3208 calculate D2E/DX2 analytically ! ! D43 D(7,6,14,16) 56.5501 calculate D2E/DX2 analytically ! ! D44 D(8,6,14,9) 177.9022 calculate D2E/DX2 analytically ! ! D45 D(8,6,14,15) 56.5741 calculate D2E/DX2 analytically ! ! D46 D(8,6,14,16) -59.1966 calculate D2E/DX2 analytically ! ! D47 D(1,9,11,3) 24.7147 calculate D2E/DX2 analytically ! ! D48 D(1,9,11,12) 134.0132 calculate D2E/DX2 analytically ! ! D49 D(1,9,11,13) -79.5552 calculate D2E/DX2 analytically ! ! D50 D(10,9,11,3) -91.2534 calculate D2E/DX2 analytically ! ! D51 D(10,9,11,12) 18.0451 calculate D2E/DX2 analytically ! ! D52 D(10,9,11,13) 164.4767 calculate D2E/DX2 analytically ! ! D53 D(14,9,11,3) 68.4418 calculate D2E/DX2 analytically ! ! D54 D(14,9,11,12) 177.7404 calculate D2E/DX2 analytically ! ! D55 D(14,9,11,13) -35.828 calculate D2E/DX2 analytically ! ! D56 D(1,9,14,6) -24.7362 calculate D2E/DX2 analytically ! ! D57 D(1,9,14,15) 79.553 calculate D2E/DX2 analytically ! ! D58 D(1,9,14,16) -134.0542 calculate D2E/DX2 analytically ! ! D59 D(10,9,14,6) 91.2261 calculate D2E/DX2 analytically ! ! D60 D(10,9,14,15) -164.4847 calculate D2E/DX2 analytically ! ! D61 D(10,9,14,16) -18.0919 calculate D2E/DX2 analytically ! ! D62 D(11,9,14,6) -68.469 calculate D2E/DX2 analytically ! ! D63 D(11,9,14,15) 35.8203 calculate D2E/DX2 analytically ! ! D64 D(11,9,14,16) -177.7869 calculate D2E/DX2 analytically ! ! D65 D(9,11,12,4) -131.7555 calculate D2E/DX2 analytically ! ! D66 D(13,11,12,4) 80.2011 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796724 -0.787359 0.141265 2 1 0 -2.871553 -0.770680 0.185166 3 6 0 -1.189081 -0.681624 -1.103524 4 1 0 -1.759544 -0.299329 -1.931900 5 1 0 -0.142403 -0.444646 -1.151450 6 6 0 -1.104054 -1.320068 1.221327 7 1 0 -0.052219 -1.121504 1.311875 8 1 0 -1.609426 -1.424264 2.165513 9 6 0 -0.314552 -3.153655 -0.562358 10 1 0 0.760284 -3.170445 -0.605862 11 6 0 -1.006736 -2.621034 -1.642659 12 1 0 -0.500434 -2.516671 -2.586352 13 1 0 -2.058435 -2.819914 -1.734059 14 6 0 -0.922643 -3.259267 0.682240 15 1 0 -1.969352 -3.496210 0.729310 16 1 0 -0.352602 -3.642087 1.510615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.389212 2.121170 0.000000 4 H 2.130157 2.437355 1.076004 0.000000 5 H 2.127285 3.056321 1.074239 1.801489 0.000000 6 C 1.389282 2.121205 2.412420 3.378522 2.705772 7 H 2.127270 3.056337 2.705568 3.756728 2.556215 8 H 2.130331 2.437604 3.378581 4.251683 3.756867 9 C 2.879458 3.574300 2.677424 3.480061 2.777660 10 H 3.574296 4.424346 3.200300 4.043663 2.922754 11 C 2.677467 3.200358 2.021194 2.457781 2.392702 12 H 3.480055 4.043761 2.457725 2.632540 2.545667 13 H 2.777879 2.923003 2.392830 2.545942 3.106849 14 C 2.677125 3.199750 3.147091 4.036751 3.448664 15 H 2.777314 2.922084 3.448188 4.164865 4.023313 16 H 3.479954 4.043131 4.037048 5.000442 4.165861 6 7 8 9 10 6 C 0.000000 7 H 1.074236 0.000000 8 H 1.075986 1.801460 0.000000 9 C 2.677104 2.776906 3.479767 0.000000 10 H 3.199730 2.921649 4.042920 1.075847 0.000000 11 C 3.147125 3.448038 4.037038 1.389192 2.121123 12 H 4.036661 4.164561 5.000344 2.129989 2.437042 13 H 3.448868 4.023334 4.166067 2.127298 3.056285 14 C 2.020895 2.392512 2.457440 1.389228 2.121165 15 H 2.392994 3.107091 2.546604 2.126997 3.056096 16 H 2.457669 2.546187 2.631965 2.130078 2.437301 11 12 13 14 15 11 C 0.000000 12 H 1.076007 0.000000 13 H 1.074233 1.801590 0.000000 14 C 2.412378 3.378373 2.705837 0.000000 15 H 2.705328 3.756439 2.556071 1.074224 0.000000 16 H 3.378399 4.251301 3.756826 1.075966 1.801554 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412741 -0.000315 -0.277670 2 1 0 -1.804553 -0.000598 -1.279641 3 6 0 -0.977717 1.206062 0.256484 4 1 0 -1.301442 2.125485 -0.199200 5 1 0 -0.823662 1.278293 1.317162 6 6 0 -0.977069 -1.206358 0.256890 7 1 0 -0.822594 -1.277922 1.317550 8 1 0 -1.300469 -2.126198 -0.198142 9 6 0 1.412661 0.000143 0.277650 10 1 0 1.804471 0.000015 1.279614 11 6 0 0.977296 1.206377 -0.256497 12 1 0 1.300732 2.125753 0.199494 13 1 0 0.823374 1.278673 -1.317184 14 6 0 0.977424 -1.206002 -0.256895 15 1 0 0.823549 -1.277398 -1.317641 16 1 0 1.301480 -2.125548 0.198216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906500 4.0321000 2.4709837 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7424862256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\chair_ts_guess_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322318 A.U. after 1 cycles NFock= 1 Conv=0.59D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.17D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.79D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.73D-08 6.71D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 7.63D-10 7.43D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.16D-10 3.00D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.57D-12 5.37D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.92D-14 8.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.90D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10049 -1.03229 -0.95516 -0.87207 Alpha occ. eigenvalues -- -0.76457 -0.74763 -0.65469 -0.63085 -0.60680 Alpha occ. eigenvalues -- -0.57224 -0.52888 -0.50790 -0.50751 -0.50303 Alpha occ. eigenvalues -- -0.47898 -0.33701 -0.28113 Alpha virt. eigenvalues -- 0.14421 0.20659 0.28003 0.28798 0.30974 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34105 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41867 0.53030 0.53984 Alpha virt. eigenvalues -- 0.57310 0.57361 0.88000 0.88834 0.89364 Alpha virt. eigenvalues -- 0.93599 0.97947 0.98266 1.06964 1.07131 Alpha virt. eigenvalues -- 1.07489 1.09167 1.12133 1.14685 1.20024 Alpha virt. eigenvalues -- 1.26117 1.28956 1.29579 1.31543 1.33177 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40626 1.41952 1.43380 Alpha virt. eigenvalues -- 1.45966 1.48853 1.61267 1.62732 1.67678 Alpha virt. eigenvalues -- 1.77713 1.95806 2.00039 2.28243 2.30771 Alpha virt. eigenvalues -- 2.75374 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303539 0.407678 0.438545 -0.044492 -0.049741 0.438381 2 H 0.407678 0.468746 -0.042379 -0.002380 0.002275 -0.042382 3 C 0.438545 -0.042379 5.372744 0.387650 0.397077 -0.112801 4 H -0.044492 -0.002380 0.387650 0.471782 -0.024086 0.003384 5 H -0.049741 0.002275 0.397077 -0.024086 0.474389 0.000553 6 C 0.438381 -0.042382 -0.112801 0.003384 0.000553 5.372788 7 H -0.049747 0.002275 0.000557 -0.000042 0.001855 0.397065 8 H -0.044459 -0.002376 0.003382 -0.000062 -0.000042 0.387643 9 C -0.052573 0.000010 -0.055685 0.001080 -0.006372 -0.055740 10 H 0.000009 0.000004 0.000218 -0.000016 0.000396 0.000215 11 C -0.055679 0.000218 0.093259 -0.010524 -0.020958 -0.018449 12 H 0.001081 -0.000016 -0.010527 -0.000290 -0.000562 0.000187 13 H -0.006371 0.000396 -0.020951 -0.000562 0.000956 0.000459 14 C -0.055736 0.000215 -0.018450 0.000187 0.000460 0.093502 15 H -0.006374 0.000397 0.000460 -0.000011 -0.000005 -0.020954 16 H 0.001080 -0.000016 0.000187 0.000000 -0.000011 -0.010546 7 8 9 10 11 12 1 C -0.049747 -0.044459 -0.052573 0.000009 -0.055679 0.001081 2 H 0.002275 -0.002376 0.000010 0.000004 0.000218 -0.000016 3 C 0.000557 0.003382 -0.055685 0.000218 0.093259 -0.010527 4 H -0.000042 -0.000062 0.001080 -0.000016 -0.010524 -0.000290 5 H 0.001855 -0.000042 -0.006372 0.000396 -0.020958 -0.000562 6 C 0.397065 0.387643 -0.055740 0.000215 -0.018449 0.000187 7 H 0.474417 -0.024079 -0.006379 0.000398 0.000461 -0.000011 8 H -0.024079 0.471731 0.001081 -0.000016 0.000187 0.000000 9 C -0.006379 0.001081 5.303645 0.407688 0.438543 -0.044519 10 H 0.000398 -0.000016 0.407688 0.468767 -0.042388 -0.002382 11 C 0.000461 0.000187 0.438543 -0.042388 5.372791 0.387651 12 H -0.000011 0.000000 -0.044519 -0.002382 0.387651 0.471808 13 H -0.000005 -0.000011 -0.049735 0.002275 0.397080 -0.024074 14 C -0.020979 -0.010547 0.438314 -0.042390 -0.112819 0.003387 15 H 0.000957 -0.000561 -0.049787 0.002277 0.000554 -0.000042 16 H -0.000560 -0.000290 -0.044490 -0.002380 0.003385 -0.000062 13 14 15 16 1 C -0.006371 -0.055736 -0.006374 0.001080 2 H 0.000396 0.000215 0.000397 -0.000016 3 C -0.020951 -0.018450 0.000460 0.000187 4 H -0.000562 0.000187 -0.000011 0.000000 5 H 0.000956 0.000460 -0.000005 -0.000011 6 C 0.000459 0.093502 -0.020954 -0.010546 7 H -0.000005 -0.020979 0.000957 -0.000560 8 H -0.000011 -0.010547 -0.000561 -0.000290 9 C -0.049735 0.438314 -0.049787 -0.044490 10 H 0.002275 -0.042390 0.002277 -0.002380 11 C 0.397080 -0.112819 0.000554 0.003385 12 H -0.024074 0.003387 -0.000042 -0.000062 13 H 0.474363 0.000554 0.001856 -0.000042 14 C 0.000554 5.372926 0.397075 0.387655 15 H 0.001856 0.397075 0.474428 -0.024066 16 H -0.000042 0.387655 -0.024066 0.471759 Mulliken charges: 1 1 C -0.225140 2 H 0.207337 3 C -0.433286 4 H 0.218382 5 H 0.223816 6 C -0.433305 7 H 0.223817 8 H 0.218419 9 C -0.225081 10 H 0.207324 11 C -0.433310 12 H 0.218373 13 H 0.223813 14 C -0.433351 15 H 0.223796 16 H 0.218397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017803 3 C 0.008913 6 C 0.008930 9 C -0.017757 11 C 0.008876 14 C 0.008841 APT charges: 1 1 C -0.212299 2 H 0.027425 3 C 0.084220 4 H 0.017977 5 H -0.009710 6 C 0.084180 7 H -0.009726 8 H 0.017994 9 C -0.212289 10 H 0.027402 11 C 0.084141 12 H 0.017960 13 H -0.009690 14 C 0.084216 15 H -0.009755 16 H 0.017954 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184874 3 C 0.092487 6 C 0.092447 9 C -0.184887 11 C 0.092412 14 C 0.092415 Electronic spatial extent (au): = 569.9917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0002 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3715 YY= -35.6424 ZZ= -36.8763 XY= -0.0021 XZ= 2.0240 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4081 YY= 3.3210 ZZ= 2.0871 XY= -0.0021 XZ= 2.0240 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= -0.0030 ZZZ= -0.0010 XYY= -0.0005 XXY= -0.0034 XXZ= -0.0014 XZZ= 0.0019 YZZ= 0.0033 YYZ= 0.0016 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7985 YYYY= -308.2316 ZZZZ= -86.4913 XXXY= -0.0150 XXXZ= 13.2380 YYYX= -0.0060 YYYZ= 0.0018 ZZZX= 2.6492 ZZZY= -0.0004 XXYY= -111.5026 XXZZ= -73.4828 YYZZ= -68.8240 XXYZ= 0.0019 YYXZ= 4.0258 ZZXY= -0.0009 N-N= 2.317424862256D+02 E-N=-1.001825568530D+03 KE= 2.312263090225D+02 Exact polarizability: 64.167 -0.002 70.951 5.793 0.001 49.766 Approx polarizability: 63.865 -0.001 69.206 7.391 0.000 45.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8668 -4.5693 -0.0008 -0.0008 -0.0008 4.5750 Low frequencies --- 5.6228 209.4628 395.5866 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0331345 2.5562255 0.4524807 Diagonal vibrational hyperpolarizability: -0.0052685 -0.0276671 0.0057469 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8668 209.4628 395.5866 Red. masses -- 9.8841 2.2192 6.7639 Frc consts -- 3.8954 0.0574 0.6236 IR Inten -- 5.8321 1.5730 0.0000 Raman Activ -- 0.0002 0.0000 16.9630 Depolar (P) -- 0.3265 0.4606 0.3820 Depolar (U) -- 0.4923 0.6307 0.5528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 5 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.03 11 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 12 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 13 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 14 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 15 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 16 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.0645 421.9363 496.9939 Red. masses -- 4.3757 1.9981 1.8039 Frc consts -- 0.4528 0.2096 0.2625 IR Inten -- 0.0003 6.3600 0.0000 Raman Activ -- 17.2388 0.0006 3.8842 Depolar (P) -- 0.7500 0.7429 0.5429 Depolar (U) -- 0.8571 0.8525 0.7037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 5 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 13 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 527.9033 574.5341 876.0971 Red. masses -- 1.5777 2.6368 1.6022 Frc consts -- 0.2590 0.5128 0.7246 IR Inten -- 1.2898 0.0000 171.0838 Raman Activ -- 0.0000 36.1655 0.0104 Depolar (P) -- 0.7258 0.7495 0.7237 Depolar (U) -- 0.8411 0.8568 0.8397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.14 0.00 -0.01 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.31 0.00 0.17 3 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.35 -0.03 0.11 5 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.35 0.03 0.11 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.34 0.00 0.18 11 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 12 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.37 0.03 0.12 13 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.15 0.03 -0.03 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 15 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.15 -0.03 -0.03 16 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.37 -0.03 0.12 10 11 12 A A A Frequencies -- 876.5677 905.0364 909.4829 Red. masses -- 1.3913 1.1815 1.1445 Frc consts -- 0.6299 0.5702 0.5578 IR Inten -- 0.1823 30.1885 0.0033 Raman Activ -- 9.7553 0.0001 0.7392 Depolar (P) -- 0.7225 0.7483 0.7500 Depolar (U) -- 0.8389 0.8560 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.42 0.00 -0.17 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.04 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 4 1 0.32 -0.02 -0.16 -0.42 -0.02 0.17 0.20 -0.11 -0.25 5 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.19 0.07 6 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 7 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.19 -0.07 8 1 0.32 0.02 -0.16 0.42 -0.02 -0.17 -0.20 -0.11 0.25 9 6 0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.40 0.00 0.15 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.03 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 12 1 -0.30 -0.02 0.15 0.42 -0.02 -0.16 0.21 0.11 -0.26 13 1 0.13 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 14 6 -0.01 0.03 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 15 1 0.13 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 16 1 -0.30 0.02 0.15 -0.42 -0.02 0.16 -0.21 0.11 0.26 13 14 15 A A A Frequencies -- 1018.9993 1087.2509 1097.1507 Red. masses -- 1.2972 1.9463 1.2732 Frc consts -- 0.7936 1.3556 0.9030 IR Inten -- 3.5123 0.0002 38.5566 Raman Activ -- 0.0001 36.2681 0.0003 Depolar (P) -- 0.1932 0.1280 0.1483 Depolar (U) -- 0.3238 0.2269 0.2583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 3 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 4 1 -0.02 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 5 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 6 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 7 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.24 0.08 -0.05 8 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 -0.11 -0.14 0.20 9 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 -0.20 0.00 -0.33 0.00 0.18 0.42 0.00 -0.16 11 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 12 1 0.02 0.15 -0.22 0.14 0.22 -0.28 -0.12 -0.14 0.20 13 1 -0.24 -0.29 0.10 0.03 -0.09 -0.01 0.25 0.08 -0.05 14 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 15 1 0.24 -0.29 -0.10 0.03 0.09 -0.01 0.24 -0.08 -0.05 16 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 17 18 A A A Frequencies -- 1107.3749 1135.3911 1137.0602 Red. masses -- 1.0525 1.7024 1.0261 Frc consts -- 0.7605 1.2930 0.7816 IR Inten -- 0.0001 4.3005 2.7687 Raman Activ -- 3.5521 0.0000 0.0000 Depolar (P) -- 0.7500 0.6801 0.7406 Depolar (U) -- 0.8571 0.8096 0.8510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 3 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 4 1 -0.26 -0.16 -0.10 -0.32 -0.27 -0.10 -0.24 -0.12 -0.06 5 1 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 6 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 7 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 8 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 0.24 -0.12 0.06 9 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 12 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 0.24 -0.12 0.06 13 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 14 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 15 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 16 1 0.26 0.16 0.10 -0.31 -0.27 -0.10 -0.24 -0.12 -0.06 19 20 21 A A A Frequencies -- 1164.8484 1221.7468 1247.1153 Red. masses -- 1.2573 1.1709 1.2331 Frc consts -- 1.0051 1.0298 1.1299 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9516 12.5316 7.7239 Depolar (P) -- 0.6639 0.0857 0.7500 Depolar (U) -- 0.7980 0.1578 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 2 1 0.19 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 3 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 5 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 6 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 7 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 8 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 13 1 0.16 0.00 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 14 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 15 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 22 23 24 A A A Frequencies -- 1266.8882 1367.9426 1391.6064 Red. masses -- 1.3425 1.4597 1.8727 Frc consts -- 1.2695 1.6093 2.1367 IR Inten -- 6.1686 2.9464 0.0000 Raman Activ -- 0.0000 0.0001 23.8573 Depolar (P) -- 0.7209 0.5903 0.2105 Depolar (U) -- 0.8378 0.7424 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.40 -0.08 -0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 8 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 12 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 13 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 14 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9944 1414.4424 1575.2864 Red. masses -- 1.3652 1.9623 1.4003 Frc consts -- 1.6037 2.3130 2.0474 IR Inten -- 0.0000 1.1750 4.9257 Raman Activ -- 26.1195 0.0001 0.0000 Depolar (P) -- 0.7500 0.2494 0.4906 Depolar (U) -- 0.8571 0.3992 0.6583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 12 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 13 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9785 1677.7304 1679.4475 Red. masses -- 1.2438 1.4326 1.2232 Frc consts -- 1.8900 2.3759 2.0328 IR Inten -- 0.0000 0.1960 11.5079 Raman Activ -- 18.3345 0.0018 0.0092 Depolar (P) -- 0.7500 0.7498 0.7465 Depolar (U) -- 0.8571 0.8570 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 3 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 4 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.31 5 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.32 0.04 6 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 7 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.32 0.04 8 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.31 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 12 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.33 13 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 14 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 15 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.08 -0.33 0.05 16 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.33 31 32 33 A A A Frequencies -- 1680.6948 1732.0945 3299.2020 Red. masses -- 1.2187 2.5187 1.0604 Frc consts -- 2.0282 4.4521 6.8005 IR Inten -- 0.0058 0.0000 18.3727 Raman Activ -- 18.7366 3.3591 1.5607 Depolar (P) -- 0.7470 0.7500 0.7493 Depolar (U) -- 0.8552 0.8571 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 0.02 0.00 0.03 0.00 0.34 0.00 0.10 0.00 0.26 3 6 -0.01 -0.06 -0.04 0.02 0.12 0.03 0.01 -0.03 -0.01 4 1 0.06 0.15 0.34 -0.03 -0.02 -0.22 -0.13 0.37 -0.19 5 1 -0.08 0.33 -0.05 0.04 -0.32 0.06 0.05 0.01 0.31 6 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 0.02 -0.01 7 1 -0.07 -0.33 -0.05 -0.04 -0.32 -0.06 0.03 -0.01 0.20 8 1 0.06 -0.15 0.33 0.03 -0.02 0.22 -0.09 -0.26 -0.13 9 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 0.26 11 6 0.01 -0.06 0.03 0.02 -0.12 0.03 0.01 0.03 -0.01 12 1 -0.05 0.15 -0.32 -0.03 0.02 -0.22 -0.13 -0.37 -0.19 13 1 0.07 0.32 0.05 0.04 0.32 0.06 0.05 -0.01 0.31 14 6 0.01 0.05 0.03 -0.02 -0.12 -0.03 0.00 -0.02 -0.01 15 1 0.07 -0.31 0.04 -0.04 0.32 -0.06 0.03 0.01 0.19 16 1 -0.05 -0.15 -0.32 0.03 0.02 0.22 -0.09 0.26 -0.13 34 35 36 A A A Frequencies -- 3299.7361 3304.0008 3306.0816 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7931 6.8398 6.8075 IR Inten -- 0.6122 0.0662 42.0932 Raman Activ -- 47.1466 148.4495 0.2056 Depolar (P) -- 0.7498 0.2702 0.3217 Depolar (U) -- 0.8570 0.4255 0.4868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.02 0.00 0.05 0.14 0.00 0.36 -0.01 0.00 -0.01 3 6 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 1 0.09 -0.26 0.14 -0.11 0.31 -0.16 -0.10 0.30 -0.16 5 1 -0.04 -0.01 -0.27 0.04 0.01 0.24 0.05 0.01 0.33 6 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 -0.03 0.02 7 1 0.06 -0.02 0.36 0.04 -0.01 0.21 -0.06 0.02 -0.34 8 1 -0.13 -0.38 -0.20 -0.10 -0.28 -0.14 0.11 0.32 0.17 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.02 0.00 0.04 -0.14 0.00 -0.36 0.01 0.00 0.02 11 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 12 1 0.09 0.26 0.14 0.11 0.31 0.16 0.10 0.30 0.16 13 1 -0.04 0.01 -0.27 -0.04 0.01 -0.24 -0.05 0.01 -0.33 14 6 0.00 -0.04 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 15 1 0.06 0.02 0.36 -0.04 -0.01 -0.22 0.06 0.02 0.34 16 1 -0.13 0.37 -0.19 0.10 -0.28 0.15 -0.11 0.32 -0.17 37 38 39 A A A Frequencies -- 3316.8777 3319.4699 3372.5615 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0505 7.0346 7.4696 IR Inten -- 26.6342 0.0032 6.2232 Raman Activ -- 0.0360 320.5282 0.0373 Depolar (P) -- 0.1375 0.1409 0.7046 Depolar (U) -- 0.2418 0.2470 0.8267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.51 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 4 1 0.02 -0.08 0.04 0.04 -0.12 0.06 -0.10 0.30 -0.14 5 1 -0.04 -0.01 -0.22 -0.04 -0.01 -0.26 -0.06 -0.03 -0.37 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 -0.04 0.01 -0.22 -0.04 0.01 -0.26 0.06 -0.03 0.36 8 1 0.02 0.08 0.04 0.04 0.12 0.06 0.10 0.29 0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.23 0.00 0.57 -0.21 0.00 -0.53 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 13 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.04 -0.01 -0.21 0.04 0.02 0.27 -0.06 -0.03 -0.35 16 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.28 -0.14 40 41 42 A A A Frequencies -- 3378.1884 3378.5533 3383.0718 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4941 7.4892 7.4998 IR Inten -- 0.0070 0.0155 43.2961 Raman Activ -- 124.4274 93.4943 0.0460 Depolar (P) -- 0.6449 0.7486 0.7082 Depolar (U) -- 0.7841 0.8562 0.8292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.01 0.00 0.02 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 -0.01 0.02 -0.05 0.01 -0.02 0.04 4 1 0.08 -0.25 0.12 0.10 -0.31 0.15 -0.09 0.26 -0.13 5 1 0.05 0.03 0.31 0.06 0.03 0.41 -0.05 -0.03 -0.35 6 6 -0.01 -0.02 -0.05 0.01 0.02 0.04 0.01 0.02 0.04 7 1 0.06 -0.03 0.39 -0.05 0.02 -0.33 -0.06 0.03 -0.36 8 1 0.11 0.32 0.15 -0.08 -0.24 -0.12 -0.09 -0.27 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 12 1 -0.10 -0.30 -0.15 0.09 0.26 0.12 -0.09 -0.27 -0.13 13 1 -0.06 0.03 -0.37 0.05 -0.02 0.35 -0.06 0.03 -0.36 14 6 0.01 -0.02 0.04 0.01 -0.02 0.05 0.01 -0.02 0.04 15 1 -0.05 -0.03 -0.31 -0.06 -0.03 -0.40 -0.06 -0.03 -0.37 16 1 -0.09 0.26 -0.12 -0.10 0.30 -0.15 -0.09 0.28 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13413 447.59336 730.37357 X 0.99990 -0.00014 0.01381 Y 0.00014 1.00000 0.00000 Z -0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19351 0.11859 Rotational constants (GHZ): 4.59065 4.03210 2.47098 1 imaginary frequencies ignored. Zero-point vibrational energy 400697.9 (Joules/Mol) 95.76909 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.37 569.16 602.94 607.07 715.06 (Kelvin) 759.53 826.63 1260.51 1261.18 1302.14 1308.54 1466.11 1564.31 1578.55 1593.26 1633.57 1635.97 1675.95 1757.82 1794.32 1822.77 1968.16 2002.21 2031.54 2035.06 2266.48 2310.64 2413.88 2416.35 2418.14 2492.09 4746.81 4747.58 4753.71 4756.71 4772.24 4775.97 4852.36 4860.45 4860.98 4867.48 Zero-point correction= 0.152618 (Hartree/Particle) Thermal correction to Energy= 0.157978 Thermal correction to Enthalpy= 0.158923 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461344 Sum of electronic and thermal Enthalpies= -231.460400 Sum of electronic and thermal Free Energies= -231.495212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.133 20.853 73.268 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.891 7.784 Vibration 1 0.642 1.826 2.048 Vibration 2 0.762 1.480 0.979 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.496 Q Log10(Q) Ln(Q) Total Bot 0.818852D-57 -57.086794 -131.447202 Total V=0 0.129524D+14 13.112351 30.192304 Vib (Bot) 0.218312D-69 -69.660923 -160.400203 Vib (Bot) 1 0.948422D+00 -0.022999 -0.052956 Vib (Bot) 2 0.452013D+00 -0.344849 -0.794045 Vib (Bot) 3 0.419303D+00 -0.377472 -0.869162 Vib (Bot) 4 0.415535D+00 -0.381393 -0.878189 Vib (Bot) 5 0.331576D+00 -0.479417 -1.103899 Vib (Bot) 6 0.303543D+00 -0.517780 -1.192233 Vib (Bot) 7 0.266678D+00 -0.574013 -1.321714 Vib (V=0) 0.345321D+01 0.538223 1.239303 Vib (V=0) 1 0.157215D+01 0.196494 0.452443 Vib (V=0) 2 0.117403D+01 0.069679 0.160442 Vib (V=0) 3 0.115254D+01 0.061658 0.141972 Vib (V=0) 4 0.115013D+01 0.060747 0.139875 Vib (V=0) 5 0.109995D+01 0.041374 0.095267 Vib (V=0) 6 0.108493D+01 0.035400 0.081512 Vib (V=0) 7 0.106667D+01 0.028031 0.064543 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128331D+06 5.108331 11.762367 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041100 -0.000055047 -0.000017397 2 1 -0.000001516 -0.000000571 -0.000000725 3 6 0.000022561 0.000010373 0.000005590 4 1 0.000003277 -0.000010428 0.000010310 5 1 0.000004289 -0.000021662 -0.000000415 6 6 0.000050751 -0.000097435 -0.000025437 7 1 0.000004963 0.000002213 0.000004023 8 1 -0.000017693 0.000013784 -0.000011239 9 6 0.000068245 0.000069573 -0.000029171 10 1 0.000009557 0.000008718 0.000000119 11 6 0.000011001 -0.000009492 -0.000016288 12 1 -0.000029386 0.000002651 -0.000000766 13 1 -0.000006917 0.000027615 0.000006514 14 6 -0.000051199 0.000021311 -0.000002636 15 1 -0.000024242 0.000030792 0.000052667 16 1 -0.000002591 0.000007604 0.000024850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097435 RMS 0.000029072 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088302 RMS 0.000014346 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05325 0.00393 0.00966 0.01053 0.01155 Eigenvalues --- 0.01447 0.01698 0.02045 0.02289 0.02525 Eigenvalues --- 0.02672 0.03356 0.03746 0.04116 0.04250 Eigenvalues --- 0.04705 0.05580 0.05850 0.06286 0.06508 Eigenvalues --- 0.06554 0.07256 0.07551 0.08103 0.08569 Eigenvalues --- 0.09388 0.10266 0.12730 0.32690 0.34086 Eigenvalues --- 0.35734 0.38718 0.38894 0.39104 0.39181 Eigenvalues --- 0.39537 0.39569 0.39677 0.39802 0.42942 Eigenvalues --- 0.45859 0.50583 Eigenvectors required to have negative eigenvalues: R12 R7 R8 D54 R3 1 0.52600 -0.39000 -0.21584 0.15638 -0.13767 R15 R14 D5 D51 R2 1 -0.13756 0.13397 0.13052 0.13009 0.12960 Angle between quadratic step and forces= 64.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037418 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62523 -0.00001 0.00000 0.00011 0.00011 2.62534 R3 2.62536 0.00000 0.00000 -0.00003 -0.00003 2.62534 R4 5.44139 -0.00003 0.00000 -0.00084 -0.00084 5.44054 R5 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R6 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R7 3.81950 -0.00002 0.00000 -0.00144 -0.00144 3.81806 R8 4.64443 -0.00001 0.00000 -0.00112 -0.00112 4.64331 R9 4.97478 -0.00001 0.00000 -0.00162 -0.00162 4.97316 R10 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R11 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R12 3.81894 -0.00009 0.00000 -0.00088 -0.00088 3.81806 R13 2.03306 0.00001 0.00000 0.00001 0.00001 2.03306 R14 2.62519 0.00001 0.00000 0.00014 0.00014 2.62534 R15 2.62526 0.00007 0.00000 0.00008 0.00008 2.62534 R16 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R17 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R18 2.02999 0.00002 0.00000 0.00003 0.00003 2.03002 R19 2.03328 0.00002 0.00000 0.00005 0.00005 2.03333 A1 2.06277 0.00000 0.00000 0.00006 0.00006 2.06283 A2 2.06273 0.00000 0.00000 0.00010 0.00010 2.06283 A3 2.13763 0.00001 0.00000 0.00004 0.00004 2.13767 A4 2.10332 0.00000 0.00000 -0.00018 -0.00018 2.10314 A5 1.17932 0.00000 0.00000 -0.00020 -0.00020 1.17911 A6 1.17908 0.00000 0.00000 0.00004 0.00004 1.17911 A7 2.07713 -0.00001 0.00000 -0.00005 -0.00005 2.07708 A8 2.07481 0.00001 0.00000 -0.00007 -0.00007 2.07474 A9 1.77771 0.00000 0.00000 -0.00009 -0.00009 1.77762 A10 2.22225 0.00000 0.00000 0.00003 0.00003 2.22228 A11 1.98651 0.00001 0.00000 0.00000 0.00000 1.98651 A12 1.75523 0.00000 0.00000 0.00005 0.00005 1.75528 A13 1.68290 -0.00001 0.00000 0.00026 0.00026 1.68316 A14 1.43517 0.00000 0.00000 0.00052 0.00052 1.43569 A15 2.07469 0.00000 0.00000 0.00006 0.00006 2.07474 A16 2.07733 -0.00002 0.00000 -0.00026 -0.00026 2.07707 A17 1.77758 0.00001 0.00000 0.00004 0.00004 1.77762 A18 1.98649 0.00001 0.00000 0.00002 0.00002 1.98651 A19 1.68299 0.00001 0.00000 0.00017 0.00017 1.68316 A20 1.75516 -0.00001 0.00000 0.00012 0.00012 1.75528 A21 2.13763 0.00001 0.00000 0.00004 0.00004 2.13767 A22 1.17935 0.00000 0.00000 -0.00023 -0.00023 1.17911 A23 1.17910 -0.00002 0.00000 0.00002 0.00002 1.17911 A24 2.06273 0.00000 0.00000 0.00010 0.00010 2.06283 A25 2.06275 0.00001 0.00000 0.00008 0.00008 2.06283 A26 2.10335 -0.00001 0.00000 -0.00021 -0.00021 2.10314 A27 1.77768 -0.00001 0.00000 -0.00006 -0.00006 1.77762 A28 1.68305 -0.00001 0.00000 0.00011 0.00011 1.68316 A29 2.07688 0.00001 0.00000 0.00019 0.00019 2.07707 A30 2.07487 0.00001 0.00000 -0.00012 -0.00012 2.07474 A31 1.98668 -0.00001 0.00000 -0.00017 -0.00017 1.98651 A32 1.20104 -0.00001 0.00000 0.00012 0.00012 1.20116 A33 1.77760 0.00000 0.00000 0.00003 0.00003 1.77762 A34 1.68353 -0.00002 0.00000 -0.00037 -0.00037 1.68316 A35 1.75544 -0.00001 0.00000 -0.00015 -0.00015 1.75528 A36 2.07434 0.00003 0.00000 0.00041 0.00041 2.07474 A37 2.07703 0.00000 0.00000 0.00005 0.00005 2.07707 A38 1.98670 -0.00002 0.00000 -0.00018 -0.00018 1.98651 D1 0.31518 0.00000 0.00000 0.00039 0.00039 0.31556 D2 2.87086 0.00000 0.00000 0.00017 0.00017 2.87103 D3 -1.59265 0.00000 0.00000 0.00040 0.00040 -1.59224 D4 -1.61320 0.00001 0.00000 0.00089 0.00089 -1.61230 D5 3.10233 0.00000 0.00000 0.00036 0.00036 3.10268 D6 -0.62517 0.00001 0.00000 0.00014 0.00014 -0.62503 D7 1.19450 0.00000 0.00000 0.00037 0.00037 1.19487 D8 1.17396 0.00001 0.00000 0.00086 0.00086 1.17482 D9 2.33918 0.00001 0.00000 0.00035 0.00035 2.33952 D10 -1.38832 0.00001 0.00000 0.00013 0.00013 -1.38819 D11 0.43136 0.00001 0.00000 0.00036 0.00036 0.43172 D12 0.41081 0.00002 0.00000 0.00085 0.00085 0.41166 D13 -2.87132 0.00001 0.00000 0.00029 0.00029 -2.87103 D14 -0.31553 0.00000 0.00000 -0.00003 -0.00003 -0.31556 D15 1.59221 -0.00001 0.00000 0.00004 0.00004 1.59224 D16 0.62470 0.00000 0.00000 0.00033 0.00033 0.62503 D17 -3.10269 -0.00001 0.00000 0.00001 0.00001 -3.10268 D18 -1.19495 -0.00002 0.00000 0.00008 0.00008 -1.19487 D19 1.38795 0.00000 0.00000 0.00025 0.00025 1.38819 D20 -2.33945 -0.00001 0.00000 -0.00007 -0.00007 -2.33952 D21 -0.43171 -0.00002 0.00000 0.00000 0.00000 -0.43171 D22 -3.14114 0.00000 0.00000 -0.00045 -0.00045 3.14159 D23 1.22114 0.00000 0.00000 -0.00044 -0.00044 1.22071 D24 -1.22035 0.00000 0.00000 -0.00036 -0.00036 -1.22071 D25 1.22111 0.00000 0.00000 -0.00041 -0.00041 1.22071 D26 -0.69979 -0.00001 0.00000 -0.00039 -0.00039 -0.70018 D27 -3.14128 0.00000 0.00000 -0.00031 -0.00031 3.14159 D28 -1.22038 0.00000 0.00000 -0.00032 -0.00032 -1.22071 D29 -3.14129 -0.00001 0.00000 -0.00030 -0.00030 3.14159 D30 0.70041 0.00000 0.00000 -0.00023 -0.00023 0.70018 D31 -0.95882 -0.00001 0.00000 -0.00068 -0.00068 -0.95950 D32 1.15918 -0.00001 0.00000 -0.00079 -0.00079 1.15839 D33 -3.10393 0.00000 0.00000 -0.00061 -0.00061 -3.10454 D34 -0.98592 0.00000 0.00000 -0.00072 -0.00072 -0.98664 D35 1.15908 0.00000 0.00000 -0.00069 -0.00069 1.15839 D36 -3.00610 0.00000 0.00000 -0.00080 -0.00080 -3.00690 D37 -0.82361 0.00001 0.00000 0.00076 0.00076 -0.82285 D38 0.95973 0.00001 0.00000 -0.00023 -0.00023 0.95950 D39 -1.15785 -0.00001 0.00000 -0.00054 -0.00054 -1.15839 D40 3.10476 0.00001 0.00000 -0.00022 -0.00022 3.10453 D41 -1.15804 0.00001 0.00000 -0.00035 -0.00035 -1.15839 D42 3.00756 -0.00002 0.00000 -0.00067 -0.00067 3.00690 D43 0.98699 0.00000 0.00000 -0.00035 -0.00035 0.98664 D44 3.10498 0.00000 0.00000 -0.00045 -0.00045 3.10453 D45 0.98740 -0.00003 0.00000 -0.00076 -0.00076 0.98664 D46 -1.03318 0.00000 0.00000 -0.00044 -0.00044 -1.03362 D47 0.43135 0.00000 0.00000 0.00036 0.00036 0.43172 D48 2.33897 0.00001 0.00000 0.00055 0.00055 2.33952 D49 -1.38850 0.00002 0.00000 0.00031 0.00031 -1.38819 D50 -1.59267 -0.00001 0.00000 0.00043 0.00043 -1.59224 D51 0.31495 0.00000 0.00000 0.00062 0.00062 0.31556 D52 2.87066 0.00001 0.00000 0.00037 0.00037 2.87103 D53 1.19454 -0.00001 0.00000 0.00034 0.00034 1.19487 D54 3.10215 0.00000 0.00000 0.00053 0.00053 3.10268 D55 -0.62532 0.00001 0.00000 0.00029 0.00029 -0.62503 D56 -0.43173 -0.00001 0.00000 0.00001 0.00001 -0.43171 D57 1.38846 -0.00002 0.00000 -0.00027 -0.00027 1.38819 D58 -2.33969 0.00001 0.00000 0.00016 0.00016 -2.33952 D59 1.59220 -0.00001 0.00000 0.00005 0.00005 1.59225 D60 -2.87080 -0.00002 0.00000 -0.00024 -0.00024 -2.87103 D61 -0.31576 0.00001 0.00000 0.00020 0.00020 -0.31556 D62 -1.19501 -0.00001 0.00000 0.00014 0.00014 -1.19487 D63 0.62518 -0.00002 0.00000 -0.00015 -0.00015 0.62503 D64 -3.10297 0.00001 0.00000 0.00028 0.00028 -3.10268 D65 -2.29957 0.00000 0.00000 0.00001 0.00001 -2.29956 D66 1.39977 -0.00001 0.00000 0.00023 0.00023 1.40001 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001593 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-1.597977D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.8795 -DE/DX = 0.0 ! ! R5 R(3,4) 1.076 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R7 R(3,11) 2.0212 -DE/DX = 0.0 ! ! R8 R(3,12) 2.4577 -DE/DX = 0.0 ! ! R9 R(4,12) 2.6325 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,8) 1.076 -DE/DX = 0.0 ! ! R12 R(6,14) 2.0209 -DE/DX = -0.0001 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3892 -DE/DX = 0.0001 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1881 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1855 -DE/DX = 0.0 ! ! A3 A(2,1,9) 122.477 -DE/DX = 0.0 ! ! A4 A(3,1,6) 120.5112 -DE/DX = 0.0 ! ! A5 A(3,1,9) 67.5699 -DE/DX = 0.0 ! ! A6 A(6,1,9) 67.5563 -DE/DX = 0.0 ! ! A7 A(1,3,4) 119.0107 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.8779 -DE/DX = 0.0 ! ! A9 A(1,3,11) 101.8552 -DE/DX = 0.0 ! ! A10 A(1,3,12) 127.3254 -DE/DX = 0.0 ! ! A11 A(4,3,5) 113.8186 -DE/DX = 0.0 ! ! A12 A(4,3,11) 100.5673 -DE/DX = 0.0 ! ! A13 A(5,3,11) 96.4233 -DE/DX = 0.0 ! ! A14 A(5,3,12) 82.229 -DE/DX = 0.0 ! ! A15 A(1,6,7) 118.8709 -DE/DX = 0.0 ! ! A16 A(1,6,8) 119.0224 -DE/DX = 0.0 ! ! A17 A(1,6,14) 101.8479 -DE/DX = 0.0 ! ! A18 A(7,6,8) 113.8174 -DE/DX = 0.0 ! ! A19 A(7,6,14) 96.4283 -DE/DX = 0.0 ! ! A20 A(8,6,14) 100.5632 -DE/DX = 0.0 ! ! A21 A(1,9,10) 122.4771 -DE/DX = 0.0 ! ! A22 A(1,9,11) 67.5717 -DE/DX = 0.0 ! ! A23 A(1,9,14) 67.5574 -DE/DX = 0.0 ! ! A24 A(10,9,11) 118.1859 -DE/DX = 0.0 ! ! A25 A(10,9,14) 118.1869 -DE/DX = 0.0 ! ! A26 A(11,9,14) 120.5131 -DE/DX = 0.0 ! ! A27 A(3,11,9) 101.8535 -DE/DX = 0.0 ! ! A28 A(3,11,13) 96.4316 -DE/DX = 0.0 ! ! A29 A(9,11,12) 118.9965 -DE/DX = 0.0 ! ! A30 A(9,11,13) 118.8812 -DE/DX = 0.0 ! ! A31 A(12,11,13) 113.8286 -DE/DX = 0.0 ! ! A32 A(4,12,11) 68.8144 -DE/DX = 0.0 ! ! A33 A(6,14,9) 101.8488 -DE/DX = 0.0 ! ! A34 A(6,14,15) 96.4593 -DE/DX = 0.0 ! ! A35 A(6,14,16) 100.5792 -DE/DX = 0.0 ! ! A36 A(9,14,15) 118.8509 -DE/DX = 0.0 ! ! A37 A(9,14,16) 119.0049 -DE/DX = 0.0 ! ! A38 A(15,14,16) 113.8292 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0582 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4882 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.252 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) -92.4293 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 177.7502 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -35.8199 -DE/DX = 0.0 ! ! D7 D(6,1,3,11) 68.44 -DE/DX = 0.0 ! ! D8 D(6,1,3,12) 67.2627 -DE/DX = 0.0 ! ! D9 D(9,1,3,4) 134.0251 -DE/DX = 0.0 ! ! D10 D(9,1,3,5) -79.545 -DE/DX = 0.0 ! ! D11 D(9,1,3,11) 24.7149 -DE/DX = 0.0 ! ! D12 D(9,1,3,12) 23.5376 -DE/DX = 0.0 ! ! D13 D(2,1,6,7) -164.5146 -DE/DX = 0.0 ! ! D14 D(2,1,6,8) -18.0786 -DE/DX = 0.0 ! ! D15 D(2,1,6,14) 91.2267 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) 35.7929 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) -177.7711 -DE/DX = 0.0 ! ! D18 D(3,1,6,14) -68.4658 -DE/DX = 0.0 ! ! D19 D(9,1,6,7) 79.5234 -DE/DX = 0.0 ! ! D20 D(9,1,6,8) -134.0406 -DE/DX = 0.0 ! ! D21 D(9,1,6,14) -24.7353 -DE/DX = 0.0 ! ! D22 D(2,1,9,10) 180.026 -DE/DX = 0.0 ! ! D23 D(2,1,9,11) 69.9663 -DE/DX = 0.0 ! ! D24 D(2,1,9,14) -69.9207 -DE/DX = 0.0 ! ! D25 D(3,1,9,10) 69.9646 -DE/DX = 0.0 ! ! D26 D(3,1,9,11) -40.0951 -DE/DX = 0.0 ! ! D27 D(3,1,9,14) 180.0179 -DE/DX = 0.0 ! ! D28 D(6,1,9,10) -69.9229 -DE/DX = 0.0 ! ! D29 D(6,1,9,11) 180.0174 -DE/DX = 0.0 ! ! D30 D(6,1,9,14) 40.1304 -DE/DX = 0.0 ! ! D31 D(1,3,11,9) -54.9364 -DE/DX = 0.0 ! ! D32 D(1,3,11,13) 66.4162 -DE/DX = 0.0 ! ! D33 D(4,3,11,9) -177.8418 -DE/DX = 0.0 ! ! D34 D(4,3,11,13) -56.4892 -DE/DX = 0.0 ! ! D35 D(5,3,11,9) 66.4106 -DE/DX = 0.0 ! ! D36 D(5,3,11,13) -172.2367 -DE/DX = 0.0 ! ! D37 D(11,4,12,3) -47.1893 -DE/DX = 0.0 ! ! D38 D(1,6,14,9) 54.9883 -DE/DX = 0.0 ! ! D39 D(1,6,14,15) -66.3399 -DE/DX = 0.0 ! ! D40 D(1,6,14,16) 177.8895 -DE/DX = 0.0 ! ! D41 D(7,6,14,9) -66.351 -DE/DX = 0.0 ! ! D42 D(7,6,14,15) 172.3208 -DE/DX = 0.0 ! ! D43 D(7,6,14,16) 56.5501 -DE/DX = 0.0 ! ! D44 D(8,6,14,9) 177.9022 -DE/DX = 0.0 ! ! D45 D(8,6,14,15) 56.5741 -DE/DX = 0.0 ! ! D46 D(8,6,14,16) -59.1966 -DE/DX = 0.0 ! ! D47 D(1,9,11,3) 24.7147 -DE/DX = 0.0 ! ! D48 D(1,9,11,12) 134.0132 -DE/DX = 0.0 ! ! D49 D(1,9,11,13) -79.5552 -DE/DX = 0.0 ! ! D50 D(10,9,11,3) -91.2534 -DE/DX = 0.0 ! ! D51 D(10,9,11,12) 18.0451 -DE/DX = 0.0 ! ! D52 D(10,9,11,13) 164.4767 -DE/DX = 0.0 ! ! D53 D(14,9,11,3) 68.4418 -DE/DX = 0.0 ! ! D54 D(14,9,11,12) 177.7404 -DE/DX = 0.0 ! ! D55 D(14,9,11,13) -35.828 -DE/DX = 0.0 ! ! D56 D(1,9,14,6) -24.7362 -DE/DX = 0.0 ! ! D57 D(1,9,14,15) 79.553 -DE/DX = 0.0 ! ! D58 D(1,9,14,16) -134.0542 -DE/DX = 0.0 ! ! D59 D(10,9,14,6) 91.2261 -DE/DX = 0.0 ! ! D60 D(10,9,14,15) -164.4847 -DE/DX = 0.0 ! ! D61 D(10,9,14,16) -18.0919 -DE/DX = 0.0 ! ! D62 D(11,9,14,6) -68.469 -DE/DX = 0.0 ! ! D63 D(11,9,14,15) 35.8203 -DE/DX = 0.0 ! ! D64 D(11,9,14,16) -177.7869 -DE/DX = 0.0 ! ! D65 D(9,11,12,4) -131.7555 -DE/DX = 0.0 ! ! 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THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 18 13:04:12 2015.