Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1848. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisat ionchairboat\qlochairtsguessOPTFREQ.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 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=2,140=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=1/1,2,3; 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 -0.0277 1.17253 -0.432 H 0.06637 2.18159 -0.08182 H -0.21089 1.02715 -1.48021 C 0.08255 0.09261 0.43383 H 0.26635 0.2988 1.4734 C -0.02887 -1.236 0.04594 H 0.06432 -2.03497 0.7549 H -0.21212 -1.50171 -0.97839 C -2.02235 1.48154 0.35368 H -2.06108 2.26247 -0.38002 H -1.94853 1.77373 1.38451 C -2.06574 0.14254 -0.01139 H -2.13986 -0.09051 -1.05886 C -2.01975 -0.91538 0.8868 H -2.05653 -1.93376 0.5533 H -1.9458 -0.74294 1.94427 Add virtual bond connecting atoms C9 and C1 Dist= 4.09D+00. Add virtual bond connecting atoms C9 and H2 Dist= 4.24D+00. Add virtual bond connecting atoms H10 and H2 Dist= 4.06D+00. Add virtual bond connecting atoms C12 and C4 Dist= 4.15D+00. Add virtual bond connecting atoms H13 and H3 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.166 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.2455 calculate D2E/DX2 analytically ! ! R6 R(2,10) 2.1498 calculate D2E/DX2 analytically ! ! R7 R(3,13) 2.2688 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R10 R(4,12) 2.1945 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0722 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.074 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4591 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4197 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.1212 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 102.4899 calculate D2E/DX2 analytically ! ! A5 A(4,1,9) 87.5864 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 84.4498 calculate D2E/DX2 analytically ! ! A7 A(1,3,13) 91.7449 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 117.8473 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 124.3054 calculate D2E/DX2 analytically ! ! A10 A(1,4,12) 77.1776 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 117.8473 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 111.0383 calculate D2E/DX2 analytically ! ! A13 A(6,4,12) 83.4857 calculate D2E/DX2 analytically ! ! A14 A(4,6,7) 121.4197 calculate D2E/DX2 analytically ! ! A15 A(4,6,8) 121.1212 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A17 A(1,9,10) 83.6246 calculate D2E/DX2 analytically ! ! A18 A(1,9,11) 108.8858 calculate D2E/DX2 analytically ! ! A19 A(1,9,12) 78.2195 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 92.1433 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 106.1829 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 117.4591 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 121.4197 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 121.1212 calculate D2E/DX2 analytically ! ! A25 A(4,12,9) 86.446 calculate D2E/DX2 analytically ! ! A26 A(4,12,13) 105.0754 calculate D2E/DX2 analytically ! ! A27 A(4,12,14) 79.5722 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 117.8473 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 124.3054 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 117.8473 calculate D2E/DX2 analytically ! ! A31 A(3,13,12) 90.8899 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 121.4197 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 121.1212 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,10) 73.2525 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -106.7475 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,13) -121.5054 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,13) 58.4946 calculate D2E/DX2 analytically ! ! D5 D(9,1,3,13) -36.2865 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,12) 107.2265 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,5) -180.0 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,12) -72.7735 calculate D2E/DX2 analytically ! ! D12 D(9,1,4,5) -76.8558 calculate D2E/DX2 analytically ! ! D13 D(9,1,4,6) 103.1442 calculate D2E/DX2 analytically ! ! D14 D(9,1,4,12) 30.3707 calculate D2E/DX2 analytically ! ! D15 D(3,1,9,10) -55.369 calculate D2E/DX2 analytically ! ! D16 D(3,1,9,11) -172.2514 calculate D2E/DX2 analytically ! ! D17 D(3,1,9,12) 68.627 calculate D2E/DX2 analytically ! ! D18 D(4,1,9,10) -176.7356 calculate D2E/DX2 analytically ! ! D19 D(4,1,9,11) 66.382 calculate D2E/DX2 analytically ! ! D20 D(4,1,9,12) -52.7396 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,10) -113.4269 calculate D2E/DX2 analytically ! ! D22 D(1,3,13,12) 6.9851 calculate D2E/DX2 analytically ! ! D23 D(1,4,6,7) -180.0 calculate D2E/DX2 analytically ! ! D24 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D26 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D27 D(12,4,6,7) -110.3847 calculate D2E/DX2 analytically ! ! D28 D(12,4,6,8) 69.6153 calculate D2E/DX2 analytically ! ! D29 D(1,4,12,9) -52.1369 calculate D2E/DX2 analytically ! ! D30 D(1,4,12,13) 65.7656 calculate D2E/DX2 analytically ! ! D31 D(1,4,12,14) -177.9825 calculate D2E/DX2 analytically ! ! D32 D(5,4,12,9) 63.0602 calculate D2E/DX2 analytically ! ! D33 D(5,4,12,13) -179.0373 calculate D2E/DX2 analytically ! ! D34 D(5,4,12,14) -62.7854 calculate D2E/DX2 analytically ! ! D35 D(6,4,12,9) -179.5649 calculate D2E/DX2 analytically ! ! D36 D(6,4,12,13) -61.6624 calculate D2E/DX2 analytically ! ! D37 D(6,4,12,14) 54.5895 calculate D2E/DX2 analytically ! ! D38 D(1,9,12,4) 30.2726 calculate D2E/DX2 analytically ! ! D39 D(1,9,12,13) -74.9108 calculate D2E/DX2 analytically ! ! D40 D(1,9,12,14) 105.0892 calculate D2E/DX2 analytically ! ! D41 D(2,9,12,4) 27.9334 calculate D2E/DX2 analytically ! ! D42 D(2,9,12,13) -77.25 calculate D2E/DX2 analytically ! ! D43 D(2,9,12,14) 102.75 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,4) 105.1834 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D46 D(10,9,12,14) -180.0 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,4) -74.8166 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D49 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D50 D(4,12,13,3) -35.3521 calculate D2E/DX2 analytically ! ! D51 D(9,12,13,3) 58.6444 calculate D2E/DX2 analytically ! ! D52 D(14,12,13,3) -121.3556 calculate D2E/DX2 analytically ! ! D53 D(4,12,14,15) -101.6463 calculate D2E/DX2 analytically ! ! D54 D(4,12,14,16) 78.3537 calculate D2E/DX2 analytically ! ! D55 D(9,12,14,15) 180.0 calculate D2E/DX2 analytically ! ! D56 D(9,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D57 D(13,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D58 D(13,12,14,16) 180.0 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 -0.027702 1.172534 -0.432001 2 1 0 0.066368 2.181588 -0.081818 3 1 0 -0.210892 1.027150 -1.480211 4 6 0 0.082547 0.092605 0.433833 5 1 0 0.266349 0.298805 1.473403 6 6 0 -0.028871 -1.236001 0.045940 7 1 0 0.064322 -2.034973 0.754901 8 1 0 -0.212120 -1.501707 -0.978393 9 6 0 -2.022348 1.481539 0.353680 10 1 0 -2.061081 2.262472 -0.380017 11 1 0 -1.948530 1.773729 1.384513 12 6 0 -2.065742 0.142543 -0.011388 13 1 0 -2.139860 -0.090515 -1.058860 14 6 0 -2.019749 -0.915385 0.886801 15 1 0 -2.056530 -1.933763 0.553303 16 1 0 -1.945801 -0.742938 1.944266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072225 0.000000 3 H 1.073983 1.834422 0.000000 4 C 1.388549 2.151745 2.150126 0.000000 5 H 2.116703 2.450220 3.079299 1.075643 0.000000 6 C 2.455498 3.421302 2.735712 1.388549 2.116703 7 H 3.421302 4.298778 3.801061 2.151745 2.450220 8 H 2.735712 3.801061 2.578166 2.150126 3.079299 9 C 2.165962 2.245543 2.617441 2.523122 2.809053 10 H 2.307660 2.149768 2.481863 3.156867 3.564840 11 H 2.711224 2.525132 3.432697 2.802720 2.662516 12 C 2.321940 2.951027 2.525953 2.194507 2.769056 13 H 2.539578 3.314288 2.268838 2.683422 3.514793 14 C 3.172837 3.857635 3.556423 2.375052 2.654167 15 H 3.838756 4.673991 4.038386 2.948914 3.350628 16 H 3.604827 4.087382 4.227311 2.663407 2.490090 6 7 8 9 10 6 C 0.000000 7 H 1.072225 0.000000 8 H 1.073983 1.834422 0.000000 9 C 3.384329 4.108653 3.735118 0.000000 10 H 4.068246 4.926805 4.236243 1.072225 0.000000 11 H 3.812524 4.353641 4.396240 1.073983 1.834422 12 C 2.460186 3.141011 2.659807 1.388549 2.151745 13 H 2.643671 3.453848 2.390423 2.116703 2.450220 14 C 2.184820 2.369436 2.662752 2.455498 3.421302 15 H 2.203563 2.132815 2.436107 3.421302 4.298778 16 H 2.742512 2.669183 3.481856 2.735712 3.801061 11 12 13 14 15 11 H 0.000000 12 C 2.150126 0.000000 13 H 3.079299 1.075643 0.000000 14 C 2.735712 1.388549 2.116703 0.000000 15 H 3.801061 2.151745 2.450220 1.072225 0.000000 16 H 2.578166 2.150126 3.079299 1.073983 1.834422 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 0.821628 -1.340758 -0.134660 2 1 0 1.714868 -1.540023 0.423984 3 1 0 0.867088 -1.461361 -1.200881 4 6 0 -0.350902 -0.941840 0.493120 5 1 0 -0.337335 -0.837698 1.563624 6 6 0 -1.539793 -0.668519 -0.170131 7 1 0 -2.419211 -0.363151 0.361885 8 1 0 -1.612300 -0.755540 -1.238124 9 6 0 1.548272 0.681182 0.139453 10 1 0 2.399104 0.321690 -0.405082 11 1 0 1.674473 0.865812 1.189893 12 6 0 0.328335 0.900757 -0.486334 13 1 0 0.260831 0.698421 -1.540616 14 6 0 -0.810192 1.364351 0.159349 15 1 0 -1.729799 1.517697 -0.370250 16 1 0 -0.801812 1.583110 1.210783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8150224 4.2283894 2.6866850 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 236.6640372765 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= 8.22D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724756. 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) = -231.485363742 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0001 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=4701134. 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= 5.85D-02 1.02D-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= 2.46D-03 1.65D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-05 1.18D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-07 7.71D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-09 5.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-12 3.53D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 303 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 -- -11.17737 -11.17460 -11.16425 -11.15970 -11.15927 Alpha occ. eigenvalues -- -11.15468 -1.12545 -1.01814 -0.96440 -0.86866 Alpha occ. eigenvalues -- -0.77215 -0.76639 -0.64918 -0.63623 -0.61418 Alpha occ. eigenvalues -- -0.59109 -0.55284 -0.52511 -0.51030 -0.50217 Alpha occ. eigenvalues -- -0.49285 -0.27970 -0.24353 Alpha virt. eigenvalues -- 0.12492 0.20061 0.25629 0.26193 0.27218 Alpha virt. eigenvalues -- 0.30277 0.31796 0.33517 0.35919 0.37740 Alpha virt. eigenvalues -- 0.37911 0.38387 0.44446 0.52566 0.54912 Alpha virt. eigenvalues -- 0.56785 0.62342 0.86876 0.88745 0.92922 Alpha virt. eigenvalues -- 0.93463 0.97481 1.02211 1.03064 1.06677 Alpha virt. eigenvalues -- 1.07076 1.08534 1.08955 1.17113 1.19162 Alpha virt. eigenvalues -- 1.25474 1.29010 1.29647 1.32935 1.35035 Alpha virt. eigenvalues -- 1.35424 1.39134 1.41084 1.42078 1.42765 Alpha virt. eigenvalues -- 1.47242 1.55647 1.58511 1.66892 1.80421 Alpha virt. eigenvalues -- 1.83114 1.86177 2.11538 2.20201 2.41393 Alpha virt. eigenvalues -- 2.49986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.466144 0.396460 0.399795 0.494298 -0.037163 -0.093713 2 H 0.396460 0.450694 -0.019623 -0.045285 -0.001363 0.002505 3 H 0.399795 -0.019623 0.464994 -0.053346 0.001812 0.001897 4 C 0.494298 -0.045285 -0.053346 5.566962 0.407275 0.496790 5 H -0.037163 -0.001363 0.001812 0.407275 0.439724 -0.038101 6 C -0.093713 0.002505 0.001897 0.496790 -0.038101 5.388013 7 H 0.002482 -0.000042 0.000010 -0.045651 -0.001327 0.394181 8 H 0.002028 0.000008 0.001343 -0.052487 0.001800 0.396353 9 C 0.004417 -0.012674 -0.008843 -0.094883 0.001417 -0.012039 10 H -0.013384 -0.003555 0.000026 0.000967 0.000063 0.000021 11 H -0.004591 -0.000029 0.000281 0.001065 0.000501 0.000267 12 C -0.132805 -0.001368 -0.002184 -0.281975 -0.000882 -0.100010 13 H -0.001337 0.000266 0.000292 -0.002989 0.000132 0.000461 14 C -0.031419 0.000184 0.000873 -0.130528 0.000882 -0.003162 15 H 0.000260 -0.000002 -0.000008 -0.001923 0.000163 -0.014762 16 H 0.000691 0.000003 -0.000007 0.000567 0.000301 -0.004412 7 8 9 10 11 12 1 C 0.002482 0.002028 0.004417 -0.013384 -0.004591 -0.132805 2 H -0.000042 0.000008 -0.012674 -0.003555 -0.000029 -0.001368 3 H 0.000010 0.001343 -0.008843 0.000026 0.000281 -0.002184 4 C -0.045651 -0.052487 -0.094883 0.000967 0.001065 -0.281975 5 H -0.001327 0.001800 0.001417 0.000063 0.000501 -0.000882 6 C 0.394181 0.396353 -0.012039 0.000021 0.000267 -0.100010 7 H 0.447052 -0.020111 -0.000012 0.000000 0.000002 0.000987 8 H -0.020111 0.458036 0.000354 -0.000001 0.000000 -0.000181 9 C -0.000012 0.000354 5.376637 0.395494 0.396984 0.485256 10 H 0.000000 -0.000001 0.395494 0.452031 -0.019933 -0.047205 11 H 0.000002 0.000000 0.396984 -0.019933 0.454886 -0.051904 12 C 0.000987 -0.000181 0.485256 -0.047205 -0.051904 5.588375 13 H 0.000130 0.000775 -0.038921 -0.001160 0.001801 0.408219 14 C -0.010048 -0.006379 -0.088528 0.002500 0.001732 0.504613 15 H -0.003559 -0.000265 0.002484 -0.000045 0.000009 -0.047285 16 H 0.000155 0.000228 0.001444 0.000011 0.001425 -0.053345 13 14 15 16 1 C -0.001337 -0.031419 0.000260 0.000691 2 H 0.000266 0.000184 -0.000002 0.000003 3 H 0.000292 0.000873 -0.000008 -0.000007 4 C -0.002989 -0.130528 -0.001923 0.000567 5 H 0.000132 0.000882 0.000163 0.000301 6 C 0.000461 -0.003162 -0.014762 -0.004412 7 H 0.000130 -0.010048 -0.003559 0.000155 8 H 0.000775 -0.006379 -0.000265 0.000228 9 C -0.038921 -0.088528 0.002484 0.001444 10 H -0.001160 0.002500 -0.000045 0.000011 11 H 0.001801 0.001732 0.000009 0.001425 12 C 0.408219 0.504613 -0.047285 -0.053345 13 H 0.441757 -0.037523 -0.001207 0.001823 14 C -0.037523 5.439025 0.398819 0.399770 15 H -0.001207 0.398819 0.457745 -0.019836 16 H 0.001823 0.399770 -0.019836 0.462246 Mulliken charges: 1 1 C -0.452162 2 H 0.233821 3 H 0.212689 4 C -0.258859 5 H 0.224766 6 C -0.414289 7 H 0.235750 8 H 0.218497 9 C -0.408586 10 H 0.234168 11 H 0.217503 12 C -0.268308 13 H 0.227480 14 C -0.440813 15 H 0.229410 16 H 0.208932 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005651 4 C -0.034093 6 C 0.039958 9 C 0.043085 12 C -0.040828 14 C -0.002470 APT charges: 1 1 C -0.893700 2 H 0.478343 3 H 0.394456 4 C -0.451407 5 H 0.430335 6 C -0.874971 7 H 0.504037 8 H 0.406382 9 C -0.880358 10 H 0.487087 11 H 0.425751 12 C -0.418159 13 H 0.414472 14 C -0.902693 15 H 0.464805 16 H 0.415619 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020901 4 C -0.021072 6 C 0.035449 9 C 0.032480 12 C -0.003687 14 C -0.022269 Electronic spatial extent (au): = 541.9342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0105 Y= -0.0422 Z= 0.0080 Tot= 0.0443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6035 YY= -47.9499 ZZ= -35.8682 XY= -2.9275 XZ= 0.8254 YZ= 2.2936 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2037 YY= -8.1427 ZZ= 3.9390 XY= -2.9275 XZ= 0.8254 YZ= 2.2936 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3362 YYY= 0.2559 ZZZ= 0.0448 XYY= 0.3527 XXY= -0.1648 XXZ= 0.2179 XZZ= 0.0125 YZZ= -0.1444 YYZ= 0.9755 XYZ= 0.2590 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6619 YYYY= -350.0682 ZZZZ= -91.7027 XXXY= -14.1609 XXXZ= 1.1371 YYYX= -9.7273 YYYZ= 8.9565 ZZZX= 1.8474 ZZZY= 5.2137 XXYY= -114.0461 XXZZ= -70.6280 YYZZ= -66.1836 XXYZ= 1.8731 YYXZ= 2.4262 ZZXY= -1.2928 N-N= 2.366640372765D+02 E-N=-1.011564996482D+03 KE= 2.314707125554D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 89.443 -5.680 64.721 3.789 10.176 49.864 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 0.010266556 -0.010882402 0.033990248 2 1 0.018132572 -0.002623311 -0.002054096 3 1 0.003371489 0.001921431 0.001001783 4 6 0.142851339 -0.010503383 -0.031523650 5 1 -0.001957122 -0.000216543 -0.001569715 6 6 0.006693774 0.035110544 0.028567905 7 1 0.013435021 0.001379597 -0.002739544 8 1 0.001423591 -0.000487098 0.000978604 9 6 0.002548522 -0.031914314 -0.025714413 10 1 -0.015881749 -0.001129366 0.002011844 11 1 0.000651265 -0.000304566 -0.000848540 12 6 -0.150591831 0.002908816 0.029793842 13 1 0.000242488 0.000412862 0.002760959 14 6 -0.013526424 0.015014467 -0.034745068 15 1 -0.018839594 0.002408443 0.001175504 16 1 0.001180100 -0.001095177 -0.001085661 ------------------------------------------------------------------- Cartesian Forces: Max 0.150591831 RMS 0.033243817 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.126871621 RMS 0.017339010 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 --- -0.11275 -0.00847 0.00480 0.00699 0.00934 Eigenvalues --- 0.01216 0.01414 0.01820 0.01907 0.02182 Eigenvalues --- 0.02683 0.02923 0.03263 0.03383 0.03810 Eigenvalues --- 0.05752 0.06019 0.06324 0.07084 0.07501 Eigenvalues --- 0.08040 0.10038 0.11858 0.12181 0.12390 Eigenvalues --- 0.14549 0.14781 0.25696 0.33636 0.34114 Eigenvalues --- 0.36923 0.38886 0.39328 0.39589 0.39824 Eigenvalues --- 0.39909 0.39974 0.40207 0.40444 0.44189 Eigenvalues --- 0.50890 0.51791 Eigenvectors required to have negative eigenvalues: R4 D7 D37 D57 D35 1 -0.28082 0.26811 0.26548 0.20427 0.20055 D53 D25 D31 D13 D46 1 0.18946 0.18879 0.18476 0.18236 0.17512 RFO step: Lambda0=1.658073160D-03 Lambda=-9.75229969D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.04948840 RMS(Int)= 0.00169335 Iteration 2 RMS(Cart)= 0.00337689 RMS(Int)= 0.00061979 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00061978 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02621 -0.00950 0.00000 -0.00525 -0.00530 2.02091 R2 2.02953 0.00149 0.00000 0.00333 0.00328 2.03282 R3 2.62398 -0.02626 0.00000 -0.00516 -0.00521 2.61876 R4 4.09308 0.01879 0.00000 -0.08070 -0.08068 4.01239 R5 4.24346 0.01309 0.00000 0.00618 0.00664 4.25010 R6 4.06247 0.00459 0.00000 0.05298 0.05315 4.11562 R7 4.28748 0.02635 0.00000 0.04924 0.04895 4.33644 R8 2.03267 -0.00189 0.00000 0.00201 0.00201 2.03468 R9 2.62398 -0.04367 0.00000 -0.03232 -0.03232 2.59165 R10 4.14702 0.12687 0.00000 0.21109 0.21049 4.35751 R11 2.02621 -0.00167 0.00000 0.00120 0.00120 2.02741 R12 2.02953 -0.00106 0.00000 -0.00080 -0.00080 2.02873 R13 2.02621 -0.01156 0.00000 -0.00309 -0.00313 2.02308 R14 2.02953 -0.00085 0.00000 -0.00068 -0.00068 2.02886 R15 2.62398 -0.02574 0.00000 -0.00649 -0.00587 2.61811 R16 2.03267 -0.00336 0.00000 -0.00134 -0.00137 2.03130 R17 2.62398 -0.03589 0.00000 -0.03177 -0.03177 2.59221 R18 2.02621 -0.00201 0.00000 0.00144 0.00144 2.02766 R19 2.02953 -0.00116 0.00000 -0.00044 -0.00044 2.02909 A1 2.05005 -0.00414 0.00000 -0.00685 -0.00671 2.04333 A2 2.11917 0.00134 0.00000 -0.00153 -0.00327 2.11590 A3 2.11396 0.00280 0.00000 0.00838 0.00874 2.12270 A4 1.78879 -0.01920 0.00000 -0.04389 -0.04438 1.74441 A5 1.52867 0.02437 0.00000 0.04542 0.04566 1.57433 A6 1.47393 0.00316 0.00000 -0.03973 -0.03930 1.43462 A7 1.60125 0.01292 0.00000 0.04520 0.04530 1.64655 A8 2.05682 -0.00030 0.00000 -0.00294 -0.00207 2.05476 A9 2.16954 0.01152 0.00000 0.01831 0.01632 2.18586 A10 1.34700 -0.01557 0.00000 -0.03926 -0.03919 1.30781 A11 2.05682 -0.01122 0.00000 -0.01536 -0.01517 2.04165 A12 1.93798 -0.00065 0.00000 0.04580 0.04498 1.98297 A13 1.45710 0.02479 0.00000 -0.03204 -0.02993 1.42717 A14 2.11917 -0.00170 0.00000 -0.00632 -0.00670 2.11247 A15 2.11396 0.00159 0.00000 0.00829 0.00791 2.12187 A16 2.05005 0.00011 0.00000 -0.00198 -0.00236 2.04769 A17 1.45953 -0.00320 0.00000 0.02278 0.02320 1.48273 A18 1.90042 -0.00877 0.00000 -0.03365 -0.03457 1.86585 A19 1.36519 0.02107 0.00000 0.05952 0.06036 1.42555 A20 1.60820 -0.00513 0.00000 -0.03371 -0.03380 1.57441 A21 1.85324 0.01726 0.00000 0.06176 0.06209 1.91533 A22 2.05005 -0.00059 0.00000 -0.00082 -0.00060 2.04945 A23 2.11917 -0.00113 0.00000 -0.00155 -0.00357 2.11561 A24 2.11396 0.00172 0.00000 0.00237 0.00247 2.11644 A25 1.50877 -0.01589 0.00000 -0.06191 -0.06148 1.44729 A26 1.83391 -0.01095 0.00000 0.03083 0.03007 1.86398 A27 1.38880 0.03063 0.00000 -0.00185 0.00018 1.38898 A28 2.05682 -0.00239 0.00000 -0.01229 -0.01177 2.04505 A29 2.16954 0.01156 0.00000 0.03042 0.02906 2.19860 A30 2.05682 -0.00916 0.00000 -0.01813 -0.01846 2.03836 A31 1.58633 0.00105 0.00000 -0.03225 -0.03226 1.55407 A32 2.11917 -0.00164 0.00000 -0.00713 -0.00755 2.11162 A33 2.11396 0.00174 0.00000 0.00826 0.00784 2.12180 A34 2.05005 -0.00009 0.00000 -0.00113 -0.00155 2.04850 D1 1.27850 -0.01700 0.00000 -0.02718 -0.02723 1.25127 D2 -1.86310 -0.02433 0.00000 -0.08025 -0.08000 -1.94310 D3 -2.12067 0.02194 0.00000 -0.01097 -0.01123 -2.13190 D4 1.02092 0.02925 0.00000 0.04193 0.04176 1.06268 D5 -0.63332 0.01124 0.00000 0.01257 0.01277 -0.62055 D6 0.00000 0.01009 0.00000 0.04143 0.04146 0.04146 D7 3.14159 0.01648 0.00000 -0.00581 -0.00606 3.13554 D8 1.87145 0.00187 0.00000 0.07462 0.07411 1.94557 D9 3.14159 0.00250 0.00000 -0.01358 -0.01373 3.12787 D10 0.00000 0.00889 0.00000 -0.06082 -0.06124 -0.06124 D11 -1.27014 -0.00572 0.00000 0.01961 0.01893 -1.25121 D12 -1.34139 -0.00486 0.00000 -0.03649 -0.03663 -1.37802 D13 1.80021 0.00153 0.00000 -0.08374 -0.08415 1.71606 D14 0.53007 -0.01308 0.00000 -0.00331 -0.00398 0.52609 D15 -0.96637 -0.00045 0.00000 0.00626 0.00570 -0.96067 D16 -3.00635 0.00165 0.00000 0.00130 0.00091 -3.00544 D17 1.19777 -0.00640 0.00000 -0.01922 -0.01872 1.17905 D18 -3.08462 -0.00737 0.00000 -0.00920 -0.00891 -3.09353 D19 1.15858 -0.00528 0.00000 -0.01416 -0.01370 1.14488 D20 -0.92048 -0.01333 0.00000 -0.03468 -0.03333 -0.95381 D21 -1.97967 -0.00278 0.00000 -0.00086 -0.00255 -1.98223 D22 0.12191 0.00561 0.00000 -0.00686 -0.00720 0.11471 D23 3.14159 -0.00834 0.00000 0.01924 0.01940 -3.12219 D24 0.00000 0.00025 0.00000 0.07223 0.07238 0.07238 D25 0.00000 -0.00195 0.00000 -0.02801 -0.02779 -0.02779 D26 3.14159 0.00664 0.00000 0.02499 0.02519 -3.11641 D27 -1.92658 -0.01330 0.00000 -0.06207 -0.06243 -1.98901 D28 1.21502 -0.00471 0.00000 -0.00908 -0.00945 1.20557 D29 -0.90996 0.00760 0.00000 0.02203 0.02248 -0.88748 D30 1.14783 0.00001 0.00000 -0.00534 -0.00532 1.14250 D31 -3.10638 -0.00229 0.00000 -0.02677 -0.02654 -3.13292 D32 1.10061 0.00238 0.00000 0.00315 0.00318 1.10379 D33 -3.12479 -0.00522 0.00000 -0.02421 -0.02463 3.13377 D34 -1.09581 -0.00752 0.00000 -0.04565 -0.04584 -1.14165 D35 -3.13400 -0.00044 0.00000 -0.02210 -0.02230 3.12688 D36 -1.07621 -0.00804 0.00000 -0.04946 -0.05011 -1.12632 D37 0.95277 -0.01034 0.00000 -0.07090 -0.07132 0.88144 D38 0.52836 -0.01661 0.00000 -0.01210 -0.01175 0.51661 D39 -1.30744 0.00443 0.00000 -0.01323 -0.01353 -1.32097 D40 1.83415 0.00687 0.00000 -0.06678 -0.06745 1.76670 D41 0.48753 -0.01207 0.00000 -0.00520 -0.00454 0.48299 D42 -1.34827 0.00897 0.00000 -0.00633 -0.00632 -1.35459 D43 1.79333 0.01141 0.00000 -0.05988 -0.06024 1.73308 D44 1.83580 -0.00561 0.00000 0.05757 0.05781 1.89361 D45 0.00000 0.01543 0.00000 0.05644 0.05603 0.05603 D46 3.14159 0.01787 0.00000 0.00288 0.00212 -3.13948 D47 -1.30580 -0.01825 0.00000 -0.00650 -0.00623 -1.31203 D48 3.14159 0.00279 0.00000 -0.00763 -0.00802 3.13358 D49 0.00000 0.00523 0.00000 -0.06119 -0.06193 -0.06193 D50 -0.61701 0.01452 0.00000 0.02357 0.02336 -0.59365 D51 1.02354 -0.01085 0.00000 -0.03585 -0.03607 0.98746 D52 -2.11805 -0.01313 0.00000 0.01418 0.01280 -2.10525 D53 -1.77406 -0.01253 0.00000 -0.08033 -0.08031 -1.85437 D54 1.36753 -0.00237 0.00000 -0.02498 -0.02498 1.34255 D55 3.14159 -0.01130 0.00000 0.00868 0.00877 -3.13282 D56 0.00000 -0.00114 0.00000 0.06402 0.06410 0.06410 D57 0.00000 -0.00886 0.00000 -0.04487 -0.04496 -0.04496 D58 3.14159 0.00130 0.00000 0.01047 0.01037 -3.13122 Item Value Threshold Converged? Maximum Force 0.126872 0.000450 NO RMS Force 0.017339 0.000300 NO Maximum Displacement 0.209822 0.001800 NO RMS Displacement 0.051112 0.001200 NO Predicted change in Energy=-4.120908D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038822 1.179078 -0.419620 2 1 0 0.090675 2.186006 -0.083481 3 1 0 -0.264555 1.035952 -1.461605 4 6 0 0.140879 0.106220 0.438924 5 1 0 0.377382 0.321473 1.467045 6 6 0 -0.009760 -1.213699 0.098364 7 1 0 0.129517 -1.991554 0.824018 8 1 0 -0.223272 -1.513163 -0.910229 9 6 0 -1.998578 1.471166 0.343468 10 1 0 -2.064945 2.250670 -0.387346 11 1 0 -1.893073 1.764270 1.370907 12 6 0 -2.119620 0.138448 -0.015228 13 1 0 -2.229340 -0.080175 -1.061946 14 6 0 -2.053086 -0.934513 0.836825 15 1 0 -2.149989 -1.938148 0.469904 16 1 0 -1.953056 -0.804349 1.897950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069422 0.000000 3 H 1.075720 1.829765 0.000000 4 C 1.385790 2.144979 2.154249 0.000000 5 H 2.113816 2.441888 3.082135 1.076709 0.000000 6 C 2.448374 3.406046 2.749428 1.371445 2.092826 7 H 3.409968 4.275169 3.813811 2.132858 2.413507 8 H 2.742787 3.803410 2.608392 2.138977 3.062370 9 C 2.123266 2.249057 2.540577 2.539580 2.868694 10 H 2.292274 2.177892 2.423009 3.185442 3.622917 11 H 2.643232 2.495668 3.347482 2.784723 2.691816 12 C 2.361390 3.013728 2.517694 2.305895 2.909580 13 H 2.607042 3.387542 2.294743 2.811635 3.654055 14 C 3.178549 3.896192 3.516298 2.460677 2.807464 15 H 3.868511 4.726040 4.016324 3.070583 3.533806 16 H 3.601306 4.128575 4.186210 2.709698 2.623756 6 7 8 9 10 6 C 0.000000 7 H 1.072861 0.000000 8 H 1.073558 1.833284 0.000000 9 C 3.350220 4.092694 3.691841 0.000000 10 H 4.057283 4.927426 4.222748 1.070569 0.000000 11 H 3.746269 4.300717 4.328207 1.073625 1.832369 12 C 2.508529 3.209339 2.669266 1.385443 2.145446 13 H 2.749133 3.574134 2.469976 2.105968 2.432067 14 C 2.190536 2.425129 2.595236 2.456352 3.412348 15 H 2.289858 2.307465 2.407824 3.415016 4.276483 16 H 2.680015 2.626766 3.373491 2.756167 3.816835 11 12 13 14 15 11 H 0.000000 12 C 2.148485 0.000000 13 H 3.071453 1.074920 0.000000 14 C 2.755771 1.371738 2.089566 0.000000 15 H 3.819124 2.132728 2.409341 1.072989 0.000000 16 H 2.622818 2.139360 3.059697 1.073748 1.834012 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 0.847540 -1.306938 -0.196787 2 1 0 1.726380 -1.566591 0.354470 3 1 0 0.921558 -1.318140 -1.269899 4 6 0 -0.348842 -1.031819 0.446170 5 1 0 -0.354749 -1.049937 1.522710 6 6 0 -1.520427 -0.684956 -0.176674 7 1 0 -2.405246 -0.468658 0.390194 8 1 0 -1.603729 -0.665378 -1.246816 9 6 0 1.521800 0.667584 0.196780 10 1 0 2.390089 0.380794 -0.359946 11 1 0 1.624210 0.756036 1.261843 12 6 0 0.332989 0.984836 -0.440035 13 1 0 0.305604 0.879376 -1.509418 14 6 0 -0.833271 1.365276 0.173779 15 1 0 -1.712899 1.585871 -0.399718 16 1 0 -0.889951 1.502734 1.237183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6956435 4.2566359 2.6524664 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 235.9844418108 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= 8.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999602 -0.026743 0.005704 -0.006865 Ang= -3.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724684. 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) = -231.526148866 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0002 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 -0.006710164 -0.003467175 0.030637304 2 1 0.019358419 0.000055330 -0.002751393 3 1 0.005835676 0.001061318 0.001785096 4 6 0.116649989 -0.007944549 -0.017530866 5 1 -0.001066888 0.001332364 -0.001387521 6 6 -0.000823376 0.023803960 0.020625372 7 1 0.009326680 0.000600098 -0.002955421 8 1 0.003074670 -0.000682878 0.000342784 9 6 0.015589328 -0.025264203 -0.023602195 10 1 -0.016653275 0.000618724 0.001854767 11 1 -0.000481980 0.000000882 -0.000556329 12 6 -0.125256594 -0.002312863 0.016042014 13 1 -0.000965298 0.000925040 0.000225061 14 6 -0.003887429 0.009938678 -0.024251389 15 1 -0.013539928 0.002201798 0.002141469 16 1 -0.000449829 -0.000866525 -0.000618754 ------------------------------------------------------------------- Cartesian Forces: Max 0.125256594 RMS 0.027029171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096052809 RMS 0.012759179 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 --- -0.11068 -0.00188 0.00485 0.00701 0.00942 Eigenvalues --- 0.01225 0.01414 0.01823 0.01914 0.02185 Eigenvalues --- 0.02678 0.02926 0.03264 0.03381 0.03812 Eigenvalues --- 0.05768 0.06078 0.06317 0.07066 0.07473 Eigenvalues --- 0.08019 0.10067 0.11846 0.12183 0.12383 Eigenvalues --- 0.14546 0.14782 0.25594 0.33600 0.34102 Eigenvalues --- 0.36907 0.38880 0.39322 0.39587 0.39823 Eigenvalues --- 0.39909 0.39973 0.40207 0.40445 0.44060 Eigenvalues --- 0.51145 0.51797 Eigenvectors required to have negative eigenvalues: R4 D7 D37 D35 D57 1 -0.30596 0.26909 0.25695 0.19882 0.19776 D25 D53 D31 D46 R5 1 0.18294 0.18231 0.18142 0.17685 -0.17354 RFO step: Lambda0=1.947270526D-03 Lambda=-7.07980891D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.04727527 RMS(Int)= 0.00136088 Iteration 2 RMS(Cart)= 0.00215163 RMS(Int)= 0.00065765 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00065765 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02091 -0.00613 0.00000 -0.00281 -0.00280 2.01812 R2 2.03282 0.00089 0.00000 0.00203 0.00197 2.03479 R3 2.61876 -0.01540 0.00000 -0.00321 -0.00321 2.61555 R4 4.01239 0.01074 0.00000 -0.07800 -0.07804 3.93435 R5 4.25010 0.01005 0.00000 0.01979 0.02012 4.27022 R6 4.11562 0.00521 0.00000 0.07171 0.07189 4.18751 R7 4.33644 0.02093 0.00000 0.06245 0.06238 4.39882 R8 2.03468 -0.00129 0.00000 0.00142 0.00142 2.03610 R9 2.59165 -0.02857 0.00000 -0.01626 -0.01626 2.57540 R10 4.35751 0.09605 0.00000 0.20568 0.20501 4.56252 R11 2.02741 -0.00122 0.00000 0.00085 0.00085 2.02826 R12 2.02873 -0.00074 0.00000 -0.00101 -0.00101 2.02772 R13 2.02308 -0.00756 0.00000 -0.00103 -0.00110 2.02198 R14 2.02886 -0.00058 0.00000 -0.00065 -0.00065 2.02821 R15 2.61811 -0.01539 0.00000 -0.00462 -0.00401 2.61409 R16 2.03130 -0.00209 0.00000 -0.00109 -0.00108 2.03023 R17 2.59221 -0.02380 0.00000 -0.01679 -0.01679 2.57542 R18 2.02766 -0.00157 0.00000 0.00082 0.00082 2.02847 R19 2.02909 -0.00076 0.00000 -0.00067 -0.00067 2.02842 A1 2.04333 -0.00320 0.00000 -0.00576 -0.00564 2.03770 A2 2.11590 0.00071 0.00000 -0.00591 -0.00779 2.10812 A3 2.12270 0.00214 0.00000 0.00877 0.00882 2.13152 A4 1.74441 -0.01480 0.00000 -0.03894 -0.03955 1.70486 A5 1.57433 0.01881 0.00000 0.04293 0.04335 1.61768 A6 1.43462 0.00098 0.00000 -0.04128 -0.04089 1.39374 A7 1.64655 0.01099 0.00000 0.04343 0.04338 1.68993 A8 2.05476 -0.00031 0.00000 -0.00124 -0.00023 2.05453 A9 2.18586 0.00791 0.00000 0.00852 0.00599 2.19185 A10 1.30781 -0.01264 0.00000 -0.03937 -0.03932 1.26850 A11 2.04165 -0.00750 0.00000 -0.00931 -0.00890 2.03275 A12 1.98297 0.00090 0.00000 0.05225 0.05140 2.03436 A13 1.42717 0.01677 0.00000 -0.04063 -0.03875 1.38841 A14 2.11247 -0.00098 0.00000 -0.00444 -0.00509 2.10739 A15 2.12187 0.00107 0.00000 0.00451 0.00386 2.12574 A16 2.04769 -0.00041 0.00000 -0.00307 -0.00372 2.04396 A17 1.48273 -0.00116 0.00000 0.02869 0.02917 1.51190 A18 1.86585 -0.00743 0.00000 -0.03381 -0.03467 1.83117 A19 1.42555 0.01764 0.00000 0.05873 0.05956 1.48511 A20 1.57441 -0.00459 0.00000 -0.03052 -0.03047 1.54394 A21 1.91533 0.01509 0.00000 0.05947 0.05961 1.97494 A22 2.04945 -0.00058 0.00000 -0.00122 -0.00100 2.04845 A23 2.11561 -0.00106 0.00000 -0.00498 -0.00715 2.10846 A24 2.11644 0.00101 0.00000 0.00257 0.00257 2.11901 A25 1.44729 -0.01371 0.00000 -0.06107 -0.06053 1.38675 A26 1.86398 -0.00659 0.00000 0.03755 0.03684 1.90082 A27 1.38898 0.02152 0.00000 -0.00978 -0.00822 1.38075 A28 2.04505 -0.00263 0.00000 -0.00710 -0.00638 2.03867 A29 2.19860 0.00846 0.00000 0.01848 0.01665 2.21524 A30 2.03836 -0.00585 0.00000 -0.01384 -0.01400 2.02437 A31 1.55407 -0.00036 0.00000 -0.03832 -0.03834 1.51573 A32 2.11162 -0.00103 0.00000 -0.00577 -0.00642 2.10520 A33 2.12180 0.00113 0.00000 0.00450 0.00385 2.12565 A34 2.04850 -0.00047 0.00000 -0.00187 -0.00253 2.04597 D1 1.25127 -0.01245 0.00000 -0.01607 -0.01625 1.23502 D2 -1.94310 -0.01975 0.00000 -0.07735 -0.07709 -2.02019 D3 -2.13190 0.01446 0.00000 -0.01633 -0.01657 -2.14847 D4 1.06268 0.02185 0.00000 0.04568 0.04570 1.10838 D5 -0.62055 0.00821 0.00000 0.01691 0.01713 -0.60342 D6 0.04146 0.00911 0.00000 0.03874 0.03875 0.08021 D7 3.13554 0.01146 0.00000 -0.01409 -0.01416 3.12137 D8 1.94557 0.00431 0.00000 0.07991 0.07934 2.02491 D9 3.12787 0.00131 0.00000 -0.02581 -0.02589 3.10198 D10 -0.06124 0.00366 0.00000 -0.07863 -0.07881 -0.14005 D11 -1.25121 -0.00349 0.00000 0.01536 0.01470 -1.23651 D12 -1.37802 -0.00405 0.00000 -0.04363 -0.04381 -1.42183 D13 1.71606 -0.00170 0.00000 -0.09646 -0.09673 1.61933 D14 0.52609 -0.00885 0.00000 -0.00246 -0.00322 0.52286 D15 -0.96067 -0.00068 0.00000 0.00086 0.00016 -0.96051 D16 -3.00544 0.00069 0.00000 -0.00445 -0.00481 -3.01025 D17 1.17905 -0.00501 0.00000 -0.02252 -0.02194 1.15711 D18 -3.09353 -0.00511 0.00000 -0.01263 -0.01242 -3.10595 D19 1.14488 -0.00374 0.00000 -0.01793 -0.01739 1.12749 D20 -0.95381 -0.00944 0.00000 -0.03601 -0.03452 -0.98833 D21 -1.98223 -0.00297 0.00000 -0.00971 -0.01151 -1.99374 D22 0.11471 0.00283 0.00000 -0.01434 -0.01465 0.10006 D23 -3.12219 -0.00435 0.00000 0.01635 0.01643 -3.10577 D24 0.07238 0.00299 0.00000 0.08530 0.08534 0.15772 D25 -0.02779 -0.00184 0.00000 -0.03593 -0.03570 -0.06349 D26 -3.11641 0.00550 0.00000 0.03303 0.03322 -3.08319 D27 -1.98901 -0.01068 0.00000 -0.07418 -0.07443 -2.06343 D28 1.20557 -0.00334 0.00000 -0.00523 -0.00551 1.20005 D29 -0.88748 0.00620 0.00000 0.01778 0.01854 -0.86893 D30 1.14250 -0.00039 0.00000 -0.00604 -0.00594 1.13656 D31 -3.13292 -0.00079 0.00000 -0.02527 -0.02509 3.12518 D32 1.10379 0.00124 0.00000 -0.00289 -0.00264 1.10115 D33 3.13377 -0.00536 0.00000 -0.02671 -0.02713 3.10664 D34 -1.14165 -0.00575 0.00000 -0.04594 -0.04627 -1.18792 D35 3.12688 0.00006 0.00000 -0.02725 -0.02755 3.09933 D36 -1.12632 -0.00653 0.00000 -0.05108 -0.05204 -1.17836 D37 0.88144 -0.00693 0.00000 -0.07030 -0.07119 0.81026 D38 0.51661 -0.01113 0.00000 -0.00878 -0.00861 0.50800 D39 -1.32097 0.00314 0.00000 -0.02048 -0.02069 -1.34166 D40 1.76670 0.00244 0.00000 -0.07749 -0.07796 1.68874 D41 0.48299 -0.00755 0.00000 0.00043 0.00096 0.48395 D42 -1.35459 0.00672 0.00000 -0.01128 -0.01113 -1.36572 D43 1.73308 0.00603 0.00000 -0.06828 -0.06840 1.66469 D44 1.89361 -0.00084 0.00000 0.06493 0.06490 1.95851 D45 0.05603 0.01343 0.00000 0.05323 0.05281 0.10884 D46 -3.13948 0.01273 0.00000 -0.00378 -0.00446 3.13925 D47 -1.31203 -0.01284 0.00000 -0.00386 -0.00376 -1.31579 D48 3.13358 0.00143 0.00000 -0.01557 -0.01584 3.11773 D49 -0.06193 0.00073 0.00000 -0.07257 -0.07312 -0.13505 D50 -0.59365 0.01070 0.00000 0.02548 0.02509 -0.56856 D51 0.98746 -0.00949 0.00000 -0.02846 -0.02889 0.95857 D52 -2.10525 -0.00930 0.00000 0.02221 0.02107 -2.08418 D53 -1.85437 -0.01033 0.00000 -0.09203 -0.09193 -1.94630 D54 1.34255 -0.00213 0.00000 -0.02291 -0.02284 1.31971 D55 -3.13282 -0.00651 0.00000 0.00301 0.00301 -3.12981 D56 0.06410 0.00169 0.00000 0.07214 0.07209 0.13619 D57 -0.04496 -0.00712 0.00000 -0.05362 -0.05366 -0.09862 D58 -3.13122 0.00108 0.00000 0.01551 0.01543 -3.11580 Item Value Threshold Converged? Maximum Force 0.096053 0.000450 NO RMS Force 0.012759 0.000300 NO Maximum Displacement 0.207889 0.001800 NO RMS Displacement 0.048053 0.001200 NO Predicted change in Energy=-3.220144D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047919 1.186135 -0.404119 2 1 0 0.119184 2.191507 -0.085053 3 1 0 -0.307098 1.042924 -1.439365 4 6 0 0.197140 0.122709 0.447217 5 1 0 0.487392 0.348212 1.460044 6 6 0 -0.002267 -1.192524 0.151016 7 1 0 0.183759 -1.954317 0.883860 8 1 0 -0.241400 -1.518236 -0.843017 9 6 0 -1.976945 1.456947 0.330802 10 1 0 -2.074779 2.239192 -0.392658 11 1 0 -1.844040 1.746569 1.355688 12 6 0 -2.170520 0.134346 -0.025322 13 1 0 -2.318106 -0.069588 -1.069763 14 6 0 -2.075720 -0.954920 0.788240 15 1 0 -2.237089 -1.942713 0.400353 16 1 0 -1.951235 -0.858560 1.850028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067943 0.000000 3 H 1.076762 1.826231 0.000000 4 C 1.384089 2.137596 2.158760 0.000000 5 H 2.112766 2.433237 3.085517 1.077458 0.000000 6 C 2.443006 3.394429 2.760337 1.362841 2.080190 7 H 3.402205 4.258030 3.823842 2.122468 2.392868 8 H 2.746577 3.803515 2.630492 2.133008 3.052681 9 C 2.081968 2.259706 2.468460 2.553506 2.928727 10 H 2.284124 2.215934 2.377255 3.216599 3.684160 11 H 2.576249 2.475470 3.266439 2.762002 2.720637 12 C 2.398997 3.078673 2.509457 2.414383 3.052303 13 H 2.678371 3.467360 2.327754 2.943581 3.800697 14 C 3.180851 3.934495 3.475864 2.538400 2.952799 15 H 3.902478 4.783244 4.002931 3.192748 3.714038 16 H 3.589508 4.163422 4.139919 2.747050 2.748689 6 7 8 9 10 6 C 0.000000 7 H 1.073310 0.000000 8 H 1.073022 1.831129 0.000000 9 C 3.309286 4.075689 3.638913 0.000000 10 H 4.045684 4.931126 4.205040 1.069988 0.000000 11 H 3.671734 4.246310 4.249907 1.073283 1.831020 12 C 2.548137 3.275936 2.668549 1.383319 2.138803 13 H 2.848578 3.691636 2.542184 2.099591 2.418293 14 C 2.182136 2.472486 2.518542 2.456850 3.405418 15 H 2.370524 2.468688 2.389335 3.410309 4.259524 16 H 2.607039 2.586961 3.257484 2.769527 3.826352 11 12 13 14 15 11 H 0.000000 12 C 2.147799 0.000000 13 H 3.066916 1.074349 0.000000 14 C 2.770147 1.362854 2.072375 0.000000 15 H 3.831182 2.121275 2.382521 1.073420 0.000000 16 H 2.653782 2.133280 3.046678 1.073395 1.832664 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 0.886526 -1.262769 -0.247458 2 1 0 1.756130 -1.573955 0.288688 3 1 0 0.981909 -1.174507 -1.316349 4 6 0 -0.329884 -1.120006 0.397264 5 1 0 -0.350254 -1.259381 1.465476 6 6 0 -1.492052 -0.709044 -0.183953 7 1 0 -2.386192 -0.594204 0.398558 8 1 0 -1.582891 -0.594444 -1.246963 9 6 0 1.485754 0.669108 0.245866 10 1 0 2.376840 0.467017 -0.310909 11 1 0 1.562368 0.669745 1.316411 12 6 0 0.325009 1.064973 -0.394081 13 1 0 0.337123 1.056993 -1.468332 14 6 0 -0.873992 1.350505 0.187503 15 1 0 -1.716812 1.639856 -0.410964 16 1 0 -0.986383 1.406273 1.253539 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5890219 4.2902085 2.6205843 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 235.3688149037 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= 9.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999602 -0.024831 0.005600 -0.012127 Ang= -3.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724674. 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) = -231.557480917 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0003 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 -0.017710995 0.001937459 0.026797982 2 1 0.018865450 0.001795011 -0.003765900 3 1 0.008305366 0.000145447 0.001967181 4 6 0.091869656 -0.006975546 -0.007640328 5 1 -0.000220760 0.002417563 -0.001603824 6 6 -0.005023306 0.014696184 0.013539658 7 1 0.006221868 0.000007579 -0.002981857 8 1 0.004758602 -0.000824855 -0.000264417 9 6 0.023592825 -0.019472005 -0.021092732 10 1 -0.016232695 0.001864400 0.002353685 11 1 -0.001868677 0.000185949 -0.000223811 12 6 -0.101369901 -0.005152452 0.006706099 13 1 -0.002341060 0.001647937 -0.001508707 14 6 0.002333108 0.006408569 -0.014782086 15 1 -0.009040661 0.001889921 0.002685446 16 1 -0.002138820 -0.000571160 -0.000186388 ------------------------------------------------------------------- Cartesian Forces: Max 0.101369901 RMS 0.021846962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071059389 RMS 0.009206253 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 --- -0.10674 0.00405 0.00681 0.00740 0.01086 Eigenvalues --- 0.01261 0.01412 0.01824 0.01943 0.02214 Eigenvalues --- 0.02665 0.02934 0.03280 0.03366 0.03835 Eigenvalues --- 0.05740 0.06111 0.06369 0.07038 0.07406 Eigenvalues --- 0.07975 0.10099 0.11815 0.12186 0.12365 Eigenvalues --- 0.14536 0.14775 0.25387 0.33489 0.34065 Eigenvalues --- 0.36857 0.38855 0.39305 0.39583 0.39820 Eigenvalues --- 0.39908 0.39970 0.40206 0.40444 0.43895 Eigenvalues --- 0.51317 0.51815 Eigenvectors required to have negative eigenvalues: R4 D7 D37 D35 D57 1 -0.34306 0.26760 0.24086 0.19444 0.18627 D46 R5 D31 D6 D25 1 0.17652 -0.17600 0.17513 0.17490 0.17379 RFO step: Lambda0=3.179733323D-03 Lambda=-4.94770109D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.04081895 RMS(Int)= 0.00201255 Iteration 2 RMS(Cart)= 0.00354014 RMS(Int)= 0.00057348 Iteration 3 RMS(Cart)= 0.00000322 RMS(Int)= 0.00057347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01812 -0.00329 0.00000 0.00017 0.00030 2.01842 R2 2.03479 0.00010 0.00000 0.00084 0.00089 2.03568 R3 2.61555 -0.00702 0.00000 -0.00973 -0.00985 2.60570 R4 3.93435 0.00536 0.00000 -0.00798 -0.00752 3.92683 R5 4.27022 0.00744 0.00000 0.05967 0.05950 4.32972 R6 4.18751 0.00527 0.00000 0.08456 0.08462 4.27213 R7 4.39882 0.01659 0.00000 0.08384 0.08429 4.48311 R8 2.03610 -0.00106 0.00000 -0.00012 -0.00012 2.03598 R9 2.57540 -0.01650 0.00000 0.00025 0.00025 2.57564 R10 4.56252 0.07106 0.00000 0.22289 0.22216 4.78468 R11 2.02826 -0.00096 0.00000 -0.00009 -0.00009 2.02818 R12 2.02772 -0.00057 0.00000 -0.00132 -0.00132 2.02640 R13 2.02198 -0.00460 0.00000 0.00012 -0.00010 2.02189 R14 2.02821 -0.00039 0.00000 -0.00052 -0.00052 2.02769 R15 2.61409 -0.00789 0.00000 -0.01181 -0.01156 2.60253 R16 2.03023 -0.00092 0.00000 0.00009 0.00005 2.03027 R17 2.57542 -0.01412 0.00000 0.00001 0.00001 2.57543 R18 2.02847 -0.00135 0.00000 -0.00049 -0.00049 2.02798 R19 2.02842 -0.00048 0.00000 -0.00090 -0.00090 2.02752 A1 2.03770 -0.00224 0.00000 -0.01586 -0.01551 2.02218 A2 2.10812 0.00021 0.00000 0.00291 0.00211 2.11022 A3 2.13152 0.00129 0.00000 0.00930 0.00918 2.14070 A4 1.70486 -0.01061 0.00000 -0.03818 -0.03866 1.66620 A5 1.61768 0.01422 0.00000 0.03258 0.03309 1.65077 A6 1.39374 -0.00015 0.00000 -0.01815 -0.01796 1.37578 A7 1.68993 0.00866 0.00000 0.04192 0.04189 1.73182 A8 2.05453 -0.00053 0.00000 0.00036 0.00112 2.05565 A9 2.19185 0.00469 0.00000 -0.00218 -0.00483 2.18702 A10 1.26850 -0.01006 0.00000 -0.03074 -0.03089 1.23761 A11 2.03275 -0.00409 0.00000 -0.00321 -0.00288 2.02987 A12 2.03436 0.00137 0.00000 0.03979 0.03924 2.07360 A13 1.38841 0.01162 0.00000 -0.04614 -0.04510 1.34332 A14 2.10739 -0.00023 0.00000 -0.00239 -0.00351 2.10387 A15 2.12574 0.00033 0.00000 -0.00199 -0.00311 2.12263 A16 2.04396 -0.00076 0.00000 -0.00472 -0.00586 2.03810 A17 1.51190 0.00032 0.00000 0.02562 0.02583 1.53773 A18 1.83117 -0.00559 0.00000 -0.02861 -0.02911 1.80207 A19 1.48511 0.01401 0.00000 0.05245 0.05312 1.53823 A20 1.54394 -0.00344 0.00000 -0.01429 -0.01436 1.52958 A21 1.97494 0.01243 0.00000 0.04754 0.04765 2.02259 A22 2.04845 -0.00060 0.00000 -0.00419 -0.00415 2.04430 A23 2.10846 -0.00105 0.00000 -0.00601 -0.00736 2.10109 A24 2.11901 0.00044 0.00000 0.00344 0.00317 2.12218 A25 1.38675 -0.01091 0.00000 -0.05237 -0.05191 1.33485 A26 1.90082 -0.00383 0.00000 0.02692 0.02637 1.92719 A27 1.38075 0.01427 0.00000 -0.01675 -0.01629 1.36446 A28 2.03867 -0.00245 0.00000 -0.00121 -0.00092 2.03774 A29 2.21524 0.00461 0.00000 0.00254 0.00061 2.21585 A30 2.02437 -0.00233 0.00000 -0.00704 -0.00707 2.01729 A31 1.51573 -0.00104 0.00000 -0.03012 -0.03018 1.48555 A32 2.10520 -0.00035 0.00000 -0.00345 -0.00446 2.10074 A33 2.12565 0.00037 0.00000 -0.00215 -0.00316 2.12249 A34 2.04597 -0.00071 0.00000 -0.00320 -0.00423 2.04174 D1 1.23502 -0.00836 0.00000 -0.01132 -0.01191 1.22311 D2 -2.02019 -0.01548 0.00000 -0.04611 -0.04647 -2.06666 D3 -2.14847 0.00907 0.00000 0.00717 0.00707 -2.14140 D4 1.10838 0.01637 0.00000 0.04294 0.04284 1.15122 D5 -0.60342 0.00592 0.00000 0.02663 0.02655 -0.57686 D6 0.08021 0.00798 0.00000 0.02113 0.02137 0.10158 D7 3.12137 0.00863 0.00000 -0.04104 -0.04071 3.08067 D8 2.02491 0.00516 0.00000 0.05273 0.05249 2.07740 D9 3.10198 0.00023 0.00000 -0.01724 -0.01726 3.08472 D10 -0.14005 0.00089 0.00000 -0.07941 -0.07933 -0.21938 D11 -1.23651 -0.00259 0.00000 0.01436 0.01386 -1.22265 D12 -1.42183 -0.00299 0.00000 -0.04010 -0.04023 -1.46206 D13 1.61933 -0.00233 0.00000 -0.10227 -0.10230 1.51703 D14 0.52286 -0.00581 0.00000 -0.00850 -0.00910 0.51376 D15 -0.96051 -0.00101 0.00000 -0.01109 -0.01179 -0.97229 D16 -3.01025 -0.00007 0.00000 -0.01160 -0.01189 -3.02215 D17 1.15711 -0.00382 0.00000 -0.02702 -0.02642 1.13068 D18 -3.10595 -0.00353 0.00000 -0.02132 -0.02121 -3.12716 D19 1.12749 -0.00258 0.00000 -0.02183 -0.02132 1.10617 D20 -0.98833 -0.00633 0.00000 -0.03725 -0.03585 -1.02418 D21 -1.99374 -0.00318 0.00000 -0.03380 -0.03481 -2.02855 D22 0.10006 0.00075 0.00000 -0.01488 -0.01540 0.08466 D23 -3.10577 -0.00222 0.00000 0.00525 0.00531 -3.10046 D24 0.15772 0.00444 0.00000 0.09608 0.09600 0.25372 D25 -0.06349 -0.00140 0.00000 -0.05604 -0.05573 -0.11922 D26 -3.08319 0.00526 0.00000 0.03478 0.03496 -3.04823 D27 -2.06343 -0.00821 0.00000 -0.07905 -0.07922 -2.14265 D28 1.20005 -0.00155 0.00000 0.01177 0.01148 1.21153 D29 -0.86893 0.00513 0.00000 0.00477 0.00527 -0.86366 D30 1.13656 -0.00046 0.00000 -0.01301 -0.01297 1.12359 D31 3.12518 0.00143 0.00000 -0.02689 -0.02709 3.09809 D32 1.10115 0.00022 0.00000 -0.01254 -0.01228 1.08887 D33 3.10664 -0.00537 0.00000 -0.03031 -0.03052 3.07613 D34 -1.18792 -0.00348 0.00000 -0.04419 -0.04464 -1.23256 D35 3.09933 0.00110 0.00000 -0.03659 -0.03710 3.06223 D36 -1.17836 -0.00449 0.00000 -0.05437 -0.05534 -1.23370 D37 0.81026 -0.00261 0.00000 -0.06825 -0.06946 0.74080 D38 0.50800 -0.00708 0.00000 -0.01103 -0.01080 0.49720 D39 -1.34166 0.00224 0.00000 -0.01655 -0.01641 -1.35807 D40 1.68874 0.00014 0.00000 -0.08152 -0.08147 1.60727 D41 0.48395 -0.00429 0.00000 0.00825 0.00859 0.49254 D42 -1.36572 0.00504 0.00000 0.00273 0.00298 -1.36274 D43 1.66469 0.00294 0.00000 -0.06224 -0.06208 1.60260 D44 1.95851 0.00201 0.00000 0.05207 0.05202 2.01052 D45 0.10884 0.01134 0.00000 0.04655 0.04641 0.15525 D46 3.13925 0.00924 0.00000 -0.01841 -0.01866 3.12059 D47 -1.31579 -0.00907 0.00000 -0.00960 -0.00966 -1.32545 D48 3.11773 0.00026 0.00000 -0.01512 -0.01527 3.10246 D49 -0.13505 -0.00185 0.00000 -0.08009 -0.08033 -0.21538 D50 -0.56856 0.00758 0.00000 0.03162 0.03106 -0.53750 D51 0.95857 -0.00781 0.00000 -0.01659 -0.01706 0.94151 D52 -2.08418 -0.00639 0.00000 0.04059 0.04006 -2.04411 D53 -1.94630 -0.00777 0.00000 -0.09584 -0.09555 -2.04185 D54 1.31971 -0.00107 0.00000 -0.01006 -0.00989 1.30982 D55 -3.12981 -0.00334 0.00000 -0.00880 -0.00891 -3.13872 D56 0.13619 0.00336 0.00000 0.07698 0.07675 0.21295 D57 -0.09862 -0.00544 0.00000 -0.07298 -0.07298 -0.17160 D58 -3.11580 0.00126 0.00000 0.01279 0.01268 -3.10312 Item Value Threshold Converged? Maximum Force 0.071059 0.000450 NO RMS Force 0.009206 0.000300 NO Maximum Displacement 0.194759 0.001800 NO RMS Displacement 0.042511 0.001200 NO Predicted change in Energy=-2.423665D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036044 1.188350 -0.391891 2 1 0 0.148964 2.198459 -0.098132 3 1 0 -0.324340 1.043156 -1.419625 4 6 0 0.258980 0.139601 0.453321 5 1 0 0.590454 0.376456 1.450720 6 6 0 -0.001070 -1.173994 0.199285 7 1 0 0.227687 -1.926440 0.929622 8 1 0 -0.253776 -1.516953 -0.784788 9 6 0 -1.971072 1.438460 0.323060 10 1 0 -2.093042 2.229765 -0.386675 11 1 0 -1.820337 1.719114 1.347687 12 6 0 -2.224869 0.133834 -0.037795 13 1 0 -2.400281 -0.054052 -1.080967 14 6 0 -2.092557 -0.973558 0.745504 15 1 0 -2.318560 -1.946222 0.352412 16 1 0 -1.949781 -0.898296 1.806214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068102 0.000000 3 H 1.077234 1.817989 0.000000 4 C 1.378875 2.134269 2.159769 0.000000 5 H 2.108765 2.431780 3.085486 1.077396 0.000000 6 C 2.435443 3.388865 2.764259 1.362971 2.078434 7 H 3.393798 4.251737 3.826513 2.120464 2.388822 8 H 2.742343 3.799735 2.638591 2.130729 3.048807 9 C 2.077990 2.291190 2.430009 2.584015 2.993474 10 H 2.305606 2.260714 2.367137 3.256745 3.743251 11 H 2.547851 2.489641 3.217599 2.760129 2.761388 12 C 2.455269 3.146649 2.519590 2.531943 3.193836 13 H 2.758262 3.540963 2.372359 3.076233 3.941989 14 C 3.193237 3.974648 3.446957 2.618056 3.085193 15 H 3.948342 4.844589 4.006670 3.317310 3.881170 16 H 3.584432 4.197756 4.100895 2.790372 2.864291 6 7 8 9 10 6 C 0.000000 7 H 1.073265 0.000000 8 H 1.072325 1.827208 0.000000 9 C 3.274315 4.065096 3.593174 0.000000 10 H 4.037979 4.938873 4.192767 1.069937 0.000000 11 H 3.605361 4.202290 4.180155 1.073009 1.828427 12 C 2.590734 3.345991 2.677369 1.377199 2.128855 13 H 2.941008 3.801911 2.614438 2.093586 2.406711 14 C 2.170909 2.515038 2.453200 2.451743 3.397515 15 H 2.447558 2.610927 2.396002 3.402599 4.246878 16 H 2.540808 2.562589 3.157921 2.767783 3.822833 11 12 13 14 15 11 H 0.000000 12 C 2.143903 0.000000 13 H 3.062484 1.074373 0.000000 14 C 2.772581 1.362858 2.067893 0.000000 15 H 3.830598 2.118412 2.375197 1.073161 0.000000 16 H 2.660420 2.131041 3.041630 1.072919 1.829669 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 0.886203 -1.260105 -0.282474 2 1 0 1.753561 -1.618968 0.227183 3 1 0 0.998726 -1.092281 -1.340589 4 6 0 -0.335015 -1.198659 0.354823 5 1 0 -0.365134 -1.432434 1.406119 6 6 0 -1.480874 -0.695450 -0.185065 7 1 0 -2.383070 -0.650699 0.394537 8 1 0 -1.573367 -0.512713 -1.237649 9 6 0 1.465605 0.653342 0.284147 10 1 0 2.375472 0.499801 -0.257455 11 1 0 1.516092 0.588342 1.353994 12 6 0 0.345659 1.133750 -0.357420 13 1 0 0.392926 1.199732 -1.428722 14 6 0 -0.881316 1.356606 0.192351 15 1 0 -1.685506 1.733116 -0.410303 16 1 0 -1.031274 1.349203 1.254713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4912840 4.2790243 2.5729415 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 234.3090761874 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= 9.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 -0.018902 0.004981 0.000084 Ang= -2.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724689. 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) = -231.581346647 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0006 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 -0.022367446 0.005961214 0.019999620 2 1 0.017006432 0.002049999 -0.003437757 3 1 0.009741676 -0.001270773 0.001819955 4 6 0.065653460 -0.005868812 -0.001042954 5 1 0.000615488 0.002769585 -0.001595751 6 6 -0.009945511 0.007317062 0.007230164 7 1 0.003877257 -0.000427704 -0.002440495 8 1 0.006343391 -0.001099263 -0.001033402 9 6 0.023953116 -0.012721204 -0.016920739 10 1 -0.013885968 0.002599792 0.002572480 11 1 -0.002414663 0.000134270 0.000062599 12 6 -0.075030877 -0.006606173 0.001008643 13 1 -0.003808973 0.002063377 -0.002005630 14 6 0.009402900 0.004249710 -0.007060232 15 1 -0.005200554 0.001123717 0.002393199 16 1 -0.003939728 -0.000274798 0.000450302 ------------------------------------------------------------------- Cartesian Forces: Max 0.075030877 RMS 0.016522073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045725874 RMS 0.005856773 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 --- -0.10056 0.00405 0.00691 0.00873 0.01193 Eigenvalues --- 0.01402 0.01657 0.01819 0.02079 0.02236 Eigenvalues --- 0.02639 0.02947 0.03312 0.03321 0.03938 Eigenvalues --- 0.05583 0.05982 0.06460 0.06996 0.07293 Eigenvalues --- 0.07912 0.10077 0.11760 0.12188 0.12341 Eigenvalues --- 0.14516 0.14757 0.24807 0.33339 0.33999 Eigenvalues --- 0.36795 0.38814 0.39284 0.39575 0.39816 Eigenvalues --- 0.39907 0.39965 0.40205 0.40439 0.43485 Eigenvalues --- 0.51294 0.51821 Eigenvectors required to have negative eigenvalues: R4 D7 D37 D35 D6 1 -0.37318 0.26307 0.22271 0.18764 0.18484 D46 D2 D55 R5 D31 1 0.17492 -0.17312 0.17252 -0.17037 0.16812 RFO step: Lambda0=3.403754022D-03 Lambda=-3.18102174D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.617 Iteration 1 RMS(Cart)= 0.03094931 RMS(Int)= 0.00119044 Iteration 2 RMS(Cart)= 0.00120573 RMS(Int)= 0.00067193 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00067193 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01842 -0.00127 0.00000 0.00194 0.00208 2.02050 R2 2.03568 -0.00069 0.00000 -0.00228 -0.00221 2.03347 R3 2.60570 -0.00103 0.00000 -0.01254 -0.01272 2.59298 R4 3.92683 0.00204 0.00000 0.04035 0.04063 3.96746 R5 4.32972 0.00514 0.00000 0.08882 0.08846 4.41819 R6 4.27213 0.00524 0.00000 0.10648 0.10635 4.37848 R7 4.48311 0.01219 0.00000 0.10977 0.11059 4.59370 R8 2.03598 -0.00068 0.00000 -0.00137 -0.00137 2.03462 R9 2.57564 -0.00633 0.00000 0.01960 0.01960 2.59524 R10 4.78468 0.04573 0.00000 0.19755 0.19714 4.98182 R11 2.02818 -0.00053 0.00000 -0.00035 -0.00035 2.02783 R12 2.02640 -0.00019 0.00000 -0.00077 -0.00077 2.02563 R13 2.02189 -0.00208 0.00000 0.00197 0.00177 2.02366 R14 2.02769 -0.00024 0.00000 -0.00032 -0.00032 2.02737 R15 2.60253 -0.00213 0.00000 -0.01403 -0.01409 2.58844 R16 2.03027 -0.00007 0.00000 0.00033 0.00030 2.03058 R17 2.57543 -0.00654 0.00000 0.01704 0.01704 2.59247 R18 2.02798 -0.00080 0.00000 -0.00056 -0.00056 2.02742 R19 2.02752 -0.00010 0.00000 -0.00064 -0.00064 2.02688 A1 2.02218 -0.00104 0.00000 -0.00937 -0.00914 2.01304 A2 2.11022 -0.00007 0.00000 0.00360 0.00336 2.11358 A3 2.14070 0.00027 0.00000 0.00159 0.00115 2.14185 A4 1.66620 -0.00628 0.00000 -0.02453 -0.02494 1.64126 A5 1.65077 0.00923 0.00000 0.02300 0.02363 1.67440 A6 1.37578 -0.00061 0.00000 -0.00694 -0.00709 1.36868 A7 1.73182 0.00589 0.00000 0.03066 0.03035 1.76218 A8 2.05565 -0.00075 0.00000 0.00199 0.00256 2.05821 A9 2.18702 0.00145 0.00000 -0.01866 -0.02098 2.16604 A10 1.23761 -0.00685 0.00000 -0.02175 -0.02195 1.21566 A11 2.02987 -0.00074 0.00000 0.00896 0.00928 2.03915 A12 2.07360 0.00141 0.00000 0.03254 0.03237 2.10597 A13 1.34332 0.00624 0.00000 -0.05213 -0.05222 1.29110 A14 2.10387 0.00015 0.00000 -0.00314 -0.00520 2.09868 A15 2.12263 -0.00045 0.00000 -0.01260 -0.01465 2.10798 A16 2.03810 -0.00080 0.00000 -0.00567 -0.00783 2.03027 A17 1.53773 0.00122 0.00000 0.02488 0.02471 1.56244 A18 1.80207 -0.00357 0.00000 -0.02472 -0.02476 1.77730 A19 1.53823 0.00934 0.00000 0.03792 0.03830 1.57653 A20 1.52958 -0.00216 0.00000 -0.00642 -0.00644 1.52315 A21 2.02259 0.00845 0.00000 0.02851 0.02864 2.05122 A22 2.04430 -0.00065 0.00000 -0.00696 -0.00694 2.03735 A23 2.10109 -0.00067 0.00000 -0.00099 -0.00164 2.09945 A24 2.12218 -0.00006 0.00000 0.00061 0.00035 2.12254 A25 1.33485 -0.00729 0.00000 -0.03629 -0.03596 1.29889 A26 1.92719 -0.00160 0.00000 0.02454 0.02420 1.95140 A27 1.36446 0.00667 0.00000 -0.03921 -0.04001 1.32446 A28 2.03774 -0.00183 0.00000 0.00671 0.00670 2.04444 A29 2.21585 0.00041 0.00000 -0.02344 -0.02534 2.19052 A30 2.01729 0.00102 0.00000 0.00751 0.00762 2.02491 A31 1.48555 -0.00135 0.00000 -0.02958 -0.02954 1.45601 A32 2.10074 0.00013 0.00000 -0.00375 -0.00550 2.09524 A33 2.12249 -0.00036 0.00000 -0.01066 -0.01240 2.11008 A34 2.04174 -0.00073 0.00000 -0.00514 -0.00698 2.03476 D1 1.22311 -0.00438 0.00000 0.00495 0.00428 1.22739 D2 -2.06666 -0.01045 0.00000 -0.02550 -0.02619 -2.09285 D3 -2.14140 0.00455 0.00000 0.01372 0.01381 -2.12759 D4 1.15122 0.01076 0.00000 0.04459 0.04463 1.19585 D5 -0.57686 0.00377 0.00000 0.03287 0.03254 -0.54432 D6 0.10158 0.00605 0.00000 0.00903 0.00921 0.11079 D7 3.08067 0.00568 0.00000 -0.04848 -0.04784 3.03282 D8 2.07740 0.00485 0.00000 0.03660 0.03658 2.11397 D9 3.08472 -0.00055 0.00000 -0.02446 -0.02440 3.06032 D10 -0.21938 -0.00092 0.00000 -0.08197 -0.08146 -0.30083 D11 -1.22265 -0.00175 0.00000 0.00311 0.00297 -1.21969 D12 -1.46206 -0.00193 0.00000 -0.03840 -0.03851 -1.50056 D13 1.51703 -0.00230 0.00000 -0.09591 -0.09556 1.42147 D14 0.51376 -0.00313 0.00000 -0.01083 -0.01114 0.50262 D15 -0.97229 -0.00144 0.00000 -0.02461 -0.02523 -0.99752 D16 -3.02215 -0.00077 0.00000 -0.02151 -0.02174 -3.04389 D17 1.13068 -0.00272 0.00000 -0.02921 -0.02877 1.10191 D18 -3.12716 -0.00227 0.00000 -0.02618 -0.02607 3.12996 D19 1.10617 -0.00159 0.00000 -0.02307 -0.02258 1.08359 D20 -1.02418 -0.00354 0.00000 -0.03077 -0.02961 -1.05380 D21 -2.02855 -0.00288 0.00000 -0.04272 -0.04317 -2.07172 D22 0.08466 -0.00077 0.00000 -0.02260 -0.02296 0.06170 D23 -3.10046 -0.00092 0.00000 -0.01173 -0.01171 -3.11217 D24 0.25372 0.00538 0.00000 0.10991 0.10954 0.36326 D25 -0.11922 -0.00129 0.00000 -0.06901 -0.06871 -0.18794 D26 -3.04823 0.00501 0.00000 0.05263 0.05253 -2.99570 D27 -2.14265 -0.00560 0.00000 -0.08238 -0.08211 -2.22476 D28 1.21153 0.00071 0.00000 0.03926 0.03914 1.25066 D29 -0.86366 0.00373 0.00000 -0.00393 -0.00338 -0.86705 D30 1.12359 -0.00027 0.00000 -0.01006 -0.00999 1.11360 D31 3.09809 0.00303 0.00000 -0.01609 -0.01677 3.08131 D32 1.08887 -0.00045 0.00000 -0.01645 -0.01597 1.07290 D33 3.07613 -0.00445 0.00000 -0.02259 -0.02258 3.05355 D34 -1.23256 -0.00115 0.00000 -0.02861 -0.02936 -1.26192 D35 3.06223 0.00179 0.00000 -0.03282 -0.03336 3.02888 D36 -1.23370 -0.00221 0.00000 -0.03895 -0.03997 -1.27366 D37 0.74080 0.00109 0.00000 -0.04498 -0.04675 0.69405 D38 0.49720 -0.00368 0.00000 -0.01112 -0.01108 0.48612 D39 -1.35807 0.00125 0.00000 -0.02151 -0.02129 -1.37937 D40 1.60727 -0.00156 0.00000 -0.08604 -0.08544 1.52183 D41 0.49254 -0.00186 0.00000 0.00757 0.00743 0.49997 D42 -1.36274 0.00307 0.00000 -0.00282 -0.00279 -1.36552 D43 1.60260 0.00026 0.00000 -0.06734 -0.06693 1.53567 D44 2.01052 0.00328 0.00000 0.04017 0.04007 2.05059 D45 0.15525 0.00821 0.00000 0.02978 0.02985 0.18510 D46 3.12059 0.00540 0.00000 -0.03475 -0.03429 3.08630 D47 -1.32545 -0.00531 0.00000 -0.00577 -0.00602 -1.33147 D48 3.10246 -0.00038 0.00000 -0.01616 -0.01624 3.08622 D49 -0.21538 -0.00319 0.00000 -0.08069 -0.08038 -0.29577 D50 -0.53750 0.00458 0.00000 0.03181 0.03110 -0.50640 D51 0.94151 -0.00528 0.00000 0.00325 0.00262 0.94413 D52 -2.04411 -0.00277 0.00000 0.06356 0.06403 -1.98008 D53 -2.04185 -0.00503 0.00000 -0.09491 -0.09416 -2.13601 D54 1.30982 0.00053 0.00000 0.01708 0.01750 1.32732 D55 -3.13872 -0.00095 0.00000 -0.02140 -0.02171 3.12276 D56 0.21295 0.00461 0.00000 0.09059 0.08996 0.30290 D57 -0.17160 -0.00398 0.00000 -0.08530 -0.08525 -0.25685 D58 -3.10312 0.00159 0.00000 0.02669 0.02641 -3.07670 Item Value Threshold Converged? Maximum Force 0.045726 0.000450 NO RMS Force 0.005857 0.000300 NO Maximum Displacement 0.151071 0.001800 NO RMS Displacement 0.030955 0.001200 NO Predicted change in Energy=-1.523327D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014796 1.185864 -0.378427 2 1 0 0.180302 2.201165 -0.105853 3 1 0 -0.312337 1.032623 -1.401121 4 6 0 0.309808 0.151350 0.462521 5 1 0 0.670398 0.396007 1.447071 6 6 0 -0.021834 -1.161296 0.232213 7 1 0 0.240444 -1.918321 0.946095 8 1 0 -0.259542 -1.501729 -0.756020 9 6 0 -1.982753 1.419717 0.314616 10 1 0 -2.120712 2.226136 -0.376345 11 1 0 -1.824087 1.686049 1.341688 12 6 0 -2.274729 0.134047 -0.056864 13 1 0 -2.471402 -0.042536 -1.098383 14 6 0 -2.081489 -0.982274 0.716784 15 1 0 -2.358381 -1.949192 0.343374 16 1 0 -1.938531 -0.899928 1.776601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069203 0.000000 3 H 1.076066 1.812706 0.000000 4 C 1.372144 2.131093 2.153339 0.000000 5 H 2.103760 2.431123 3.079489 1.076672 0.000000 6 C 2.425302 3.385452 2.750537 1.373342 2.092906 7 H 3.384593 4.252102 3.810913 2.126545 2.406647 8 H 2.725001 3.785181 2.615699 2.131119 3.052835 9 C 2.099489 2.338004 2.425673 2.624208 3.060988 10 H 2.348841 2.316992 2.396843 3.303916 3.803224 11 H 2.546078 2.525528 3.199274 2.771596 2.810297 12 C 2.513368 3.209759 2.542724 2.636265 3.317261 13 H 2.839404 3.612594 2.430880 3.195175 4.067255 14 C 3.189284 3.990829 3.416904 2.658582 3.163204 15 H 3.980197 4.885916 4.015069 3.397898 3.986429 16 H 3.563065 4.201173 4.059209 2.808384 2.931646 6 7 8 9 10 6 C 0.000000 7 H 1.073082 0.000000 8 H 1.071916 1.822287 0.000000 9 C 3.242472 4.060033 3.556763 0.000000 10 H 4.031169 4.949790 4.183907 1.070874 0.000000 11 H 3.547734 4.172560 4.124330 1.072839 1.825190 12 C 2.614769 3.397681 2.688040 1.369743 2.121939 13 H 3.003746 3.879764 2.671849 2.091298 2.406490 14 C 2.123449 2.513989 2.399682 2.437427 3.389744 15 H 2.468318 2.667980 2.411227 3.389908 4.243565 16 H 2.475313 2.544562 3.097634 2.742281 3.800084 11 12 13 14 15 11 H 0.000000 12 C 2.137226 0.000000 13 H 3.059570 1.074534 0.000000 14 C 2.752582 1.371877 2.080859 0.000000 15 H 3.807503 2.122987 2.393069 1.072863 0.000000 16 H 2.624790 2.131602 3.047065 1.072581 1.825204 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 0.751471 -1.349065 -0.299696 2 1 0 1.578454 -1.820168 0.187495 3 1 0 0.887740 -1.148940 -1.348170 4 6 0 -0.461792 -1.220889 0.328271 5 1 0 -0.527926 -1.514046 1.362151 6 6 0 -1.525625 -0.521862 -0.187180 7 1 0 -2.438929 -0.438982 0.370054 8 1 0 -1.588735 -0.314328 -1.236918 9 6 0 1.507212 0.513754 0.305792 10 1 0 2.420548 0.301216 -0.211330 11 1 0 1.521460 0.408885 1.373399 12 6 0 0.479666 1.149245 -0.339572 13 1 0 0.563775 1.259583 -1.405112 14 6 0 -0.753536 1.418416 0.197835 15 1 0 -1.490707 1.938440 -0.382843 16 1 0 -0.910061 1.390742 1.258572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4973848 4.2035638 2.5409822 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 233.4857837403 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998733 -0.011978 0.004235 0.048691 Ang= -5.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724687. 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) = -231.596605088 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 -0.015765366 0.005786100 0.014770039 2 1 0.013977750 0.001648373 -0.002763763 3 1 0.008509484 -0.001742631 0.001347032 4 6 0.043931378 -0.002285774 -0.000204700 5 1 0.000799842 0.001867103 -0.001087311 6 6 -0.015783690 0.003412672 0.004247045 7 1 0.002719175 -0.000831479 -0.001759429 8 1 0.007197176 -0.001641439 -0.001637687 9 6 0.014924007 -0.008236955 -0.013524870 10 1 -0.010373800 0.002342711 0.002431682 11 1 -0.001549514 -0.000104276 0.000019404 12 6 -0.052302964 -0.003086125 0.000250679 13 1 -0.004596461 0.001599834 -0.001469850 14 6 0.016899212 0.001221042 -0.003672477 15 1 -0.003255414 0.000218921 0.001941465 16 1 -0.005330814 -0.000168077 0.001112742 ------------------------------------------------------------------- Cartesian Forces: Max 0.052302964 RMS 0.011886180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024926871 RMS 0.003422479 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 --- -0.09929 0.00312 0.00687 0.00934 0.01196 Eigenvalues --- 0.01255 0.01556 0.01812 0.02014 0.02215 Eigenvalues --- 0.02639 0.02939 0.03273 0.03343 0.04078 Eigenvalues --- 0.05414 0.05916 0.06445 0.06954 0.07205 Eigenvalues --- 0.07856 0.09960 0.11681 0.12181 0.12319 Eigenvalues --- 0.14504 0.14747 0.24840 0.33185 0.33924 Eigenvalues --- 0.36739 0.38774 0.39267 0.39565 0.39813 Eigenvalues --- 0.39904 0.39962 0.40203 0.40433 0.43269 Eigenvalues --- 0.51275 0.51813 Eigenvectors required to have negative eigenvalues: R4 D7 D37 D35 D6 1 -0.37933 0.26338 0.21649 0.18565 0.18535 D46 D2 D55 R5 D8 1 0.17727 -0.17548 0.17083 -0.17004 0.16906 RFO step: Lambda0=8.049105888D-04 Lambda=-2.32388804D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.02868863 RMS(Int)= 0.00148672 Iteration 2 RMS(Cart)= 0.00151775 RMS(Int)= 0.00074783 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00074782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02050 -0.00073 0.00000 0.00161 0.00183 2.02234 R2 2.03347 -0.00070 0.00000 -0.00340 -0.00339 2.03008 R3 2.59298 0.00018 0.00000 -0.00713 -0.00740 2.58557 R4 3.96746 0.00150 0.00000 0.03565 0.03604 4.00350 R5 4.41819 0.00452 0.00000 0.09370 0.09331 4.51149 R6 4.37848 0.00540 0.00000 0.12332 0.12281 4.50129 R7 4.59370 0.00851 0.00000 0.12989 0.13066 4.72436 R8 2.03462 -0.00030 0.00000 -0.00216 -0.00216 2.03246 R9 2.59524 0.00038 0.00000 0.02381 0.02381 2.61905 R10 4.98182 0.02493 0.00000 0.15912 0.15904 5.14086 R11 2.02783 0.00008 0.00000 0.00032 0.00032 2.02816 R12 2.02563 0.00044 0.00000 0.00130 0.00130 2.02693 R13 2.02366 -0.00086 0.00000 0.00160 0.00146 2.02512 R14 2.02737 -0.00024 0.00000 -0.00033 -0.00033 2.02705 R15 2.58844 -0.00042 0.00000 -0.00696 -0.00706 2.58137 R16 2.03058 0.00010 0.00000 -0.00002 0.00001 2.03059 R17 2.59247 -0.00021 0.00000 0.01958 0.01958 2.61205 R18 2.02742 -0.00003 0.00000 0.00014 0.00014 2.02756 R19 2.02688 0.00038 0.00000 0.00099 0.00099 2.02788 A1 2.01304 -0.00071 0.00000 -0.00284 -0.00264 2.01040 A2 2.11358 0.00040 0.00000 0.01005 0.00958 2.12316 A3 2.14185 -0.00033 0.00000 -0.01342 -0.01384 2.12801 A4 1.64126 -0.00350 0.00000 -0.01880 -0.01910 1.62216 A5 1.67440 0.00479 0.00000 0.01950 0.01989 1.69429 A6 1.36868 -0.00057 0.00000 -0.01289 -0.01310 1.35559 A7 1.76218 0.00352 0.00000 0.02218 0.02163 1.78381 A8 2.05821 -0.00045 0.00000 0.00619 0.00649 2.06469 A9 2.16604 -0.00116 0.00000 -0.03640 -0.03771 2.12833 A10 1.21566 -0.00351 0.00000 -0.01176 -0.01190 1.20375 A11 2.03915 0.00128 0.00000 0.02180 0.02189 2.06104 A12 2.10597 0.00110 0.00000 0.02054 0.02069 2.12666 A13 1.29110 0.00088 0.00000 -0.05334 -0.05412 1.23698 A14 2.09868 0.00015 0.00000 -0.00469 -0.00696 2.09171 A15 2.10798 -0.00105 0.00000 -0.02202 -0.02429 2.08369 A16 2.03027 -0.00082 0.00000 -0.00880 -0.01131 2.01896 A17 1.56244 0.00142 0.00000 0.02940 0.02898 1.59142 A18 1.77730 -0.00256 0.00000 -0.03443 -0.03426 1.74304 A19 1.57653 0.00531 0.00000 0.03670 0.03696 1.61349 A20 1.52315 -0.00133 0.00000 -0.01661 -0.01651 1.50664 A21 2.05122 0.00458 0.00000 0.02621 0.02639 2.07761 A22 2.03735 -0.00053 0.00000 -0.00827 -0.00810 2.02925 A23 2.09945 -0.00017 0.00000 0.00638 0.00569 2.10514 A24 2.12254 -0.00030 0.00000 -0.00538 -0.00549 2.11705 A25 1.29889 -0.00406 0.00000 -0.02771 -0.02751 1.27138 A26 1.95140 -0.00016 0.00000 0.02440 0.02432 1.97572 A27 1.32446 0.00077 0.00000 -0.05661 -0.05793 1.26653 A28 2.04444 -0.00094 0.00000 0.00632 0.00619 2.05063 A29 2.19052 -0.00207 0.00000 -0.04179 -0.04353 2.14698 A30 2.02491 0.00231 0.00000 0.02226 0.02215 2.04706 A31 1.45601 -0.00141 0.00000 -0.03310 -0.03293 1.42308 A32 2.09524 0.00043 0.00000 -0.00394 -0.00590 2.08934 A33 2.11008 -0.00111 0.00000 -0.01901 -0.02097 2.08912 A34 2.03476 -0.00072 0.00000 -0.00890 -0.01104 2.02372 D1 1.22739 -0.00171 0.00000 0.01399 0.01340 1.24079 D2 -2.09285 -0.00553 0.00000 -0.02486 -0.02588 -2.11873 D3 -2.12759 0.00189 0.00000 0.00176 0.00193 -2.12566 D4 1.19585 0.00570 0.00000 0.03863 0.03867 1.23453 D5 -0.54432 0.00233 0.00000 0.03010 0.02975 -0.51457 D6 0.11079 0.00370 0.00000 0.02130 0.02148 0.13227 D7 3.03282 0.00211 0.00000 -0.02169 -0.02092 3.01190 D8 2.11397 0.00358 0.00000 0.03893 0.03920 2.15318 D9 3.06032 -0.00044 0.00000 -0.01912 -0.01907 3.04125 D10 -0.30083 -0.00203 0.00000 -0.06212 -0.06147 -0.36230 D11 -1.21969 -0.00056 0.00000 -0.00149 -0.00134 -1.22103 D12 -1.50056 -0.00154 0.00000 -0.03153 -0.03184 -1.53241 D13 1.42147 -0.00313 0.00000 -0.07453 -0.07424 1.34723 D14 0.50262 -0.00166 0.00000 -0.01391 -0.01412 0.48851 D15 -0.99752 -0.00153 0.00000 -0.02917 -0.02980 -1.02732 D16 -3.04389 -0.00107 0.00000 -0.02410 -0.02424 -3.06813 D17 1.10191 -0.00174 0.00000 -0.02297 -0.02240 1.07951 D18 3.12996 -0.00134 0.00000 -0.01530 -0.01529 3.11467 D19 1.08359 -0.00087 0.00000 -0.01022 -0.00972 1.07387 D20 -1.05380 -0.00154 0.00000 -0.00910 -0.00788 -1.06168 D21 -2.07172 -0.00278 0.00000 -0.04276 -0.04298 -2.11470 D22 0.06170 -0.00115 0.00000 -0.02511 -0.02528 0.03642 D23 -3.11217 -0.00017 0.00000 -0.01523 -0.01526 -3.12742 D24 0.36326 0.00599 0.00000 0.11061 0.10996 0.47322 D25 -0.18794 -0.00194 0.00000 -0.05950 -0.05932 -0.24726 D26 -2.99570 0.00422 0.00000 0.06634 0.06589 -2.92981 D27 -2.22476 -0.00346 0.00000 -0.05859 -0.05781 -2.28257 D28 1.25066 0.00270 0.00000 0.06724 0.06740 1.31807 D29 -0.86705 0.00217 0.00000 0.00935 0.00995 -0.85710 D30 1.11360 -0.00011 0.00000 0.00429 0.00435 1.11795 D31 3.08131 0.00266 0.00000 0.00723 0.00613 3.08744 D32 1.07290 -0.00026 0.00000 0.00737 0.00808 1.08098 D33 3.05355 -0.00255 0.00000 0.00232 0.00247 3.05602 D34 -1.26192 0.00022 0.00000 0.00525 0.00426 -1.25767 D35 3.02888 0.00162 0.00000 0.00342 0.00325 3.03212 D36 -1.27366 -0.00067 0.00000 -0.00163 -0.00236 -1.27602 D37 0.69405 0.00210 0.00000 0.00130 -0.00057 0.69348 D38 0.48612 -0.00181 0.00000 -0.01259 -0.01251 0.47362 D39 -1.37937 0.00007 0.00000 -0.02685 -0.02684 -1.40621 D40 1.52183 -0.00319 0.00000 -0.09032 -0.08939 1.43244 D41 0.49997 -0.00058 0.00000 -0.00044 -0.00063 0.49934 D42 -1.36552 0.00130 0.00000 -0.01471 -0.01497 -1.38049 D43 1.53567 -0.00196 0.00000 -0.07818 -0.07751 1.45816 D44 2.05059 0.00294 0.00000 0.04291 0.04311 2.09370 D45 0.18510 0.00482 0.00000 0.02865 0.02877 0.21387 D46 3.08630 0.00156 0.00000 -0.03482 -0.03378 3.05252 D47 -1.33147 -0.00211 0.00000 0.00574 0.00556 -1.32591 D48 3.08622 -0.00023 0.00000 -0.00852 -0.00877 3.07745 D49 -0.29577 -0.00349 0.00000 -0.07199 -0.07132 -0.36709 D50 -0.50640 0.00256 0.00000 0.02352 0.02289 -0.48351 D51 0.94413 -0.00260 0.00000 0.00454 0.00399 0.94812 D52 -1.98008 0.00091 0.00000 0.07072 0.07196 -1.90813 D53 -2.13601 -0.00328 0.00000 -0.07183 -0.07059 -2.20660 D54 1.32732 0.00194 0.00000 0.04526 0.04599 1.37331 D55 3.12276 0.00025 0.00000 -0.00675 -0.00715 3.11561 D56 0.30290 0.00547 0.00000 0.11034 0.10943 0.41233 D57 -0.25685 -0.00337 0.00000 -0.07142 -0.07150 -0.32835 D58 -3.07670 0.00185 0.00000 0.04567 0.04508 -3.03162 Item Value Threshold Converged? Maximum Force 0.024927 0.000450 NO RMS Force 0.003422 0.000300 NO Maximum Displacement 0.117958 0.001800 NO RMS Displacement 0.028947 0.001200 NO Predicted change in Energy=-1.122327D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005032 1.183824 -0.354650 2 1 0 0.213929 2.202827 -0.103119 3 1 0 -0.286312 1.015219 -1.374823 4 6 0 0.342684 0.154375 0.480975 5 1 0 0.715286 0.394384 1.460938 6 6 0 -0.056635 -1.150002 0.236079 7 1 0 0.216389 -1.929739 0.921163 8 1 0 -0.244403 -1.462355 -0.772710 9 6 0 -1.999252 1.401641 0.296274 10 1 0 -2.152186 2.221263 -0.376972 11 1 0 -1.831881 1.656858 1.324605 12 6 0 -2.320105 0.126922 -0.075360 13 1 0 -2.533822 -0.048110 -1.113786 14 6 0 -2.049920 -0.977330 0.710905 15 1 0 -2.346835 -1.952985 0.377533 16 1 0 -1.931612 -0.859110 1.770898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070174 0.000000 3 H 1.074273 1.810492 0.000000 4 C 1.368227 2.133987 2.140251 0.000000 5 H 2.103339 2.442969 3.070859 1.075530 0.000000 6 C 2.408216 3.380786 2.708494 1.385939 2.116901 7 H 3.371446 4.257612 3.767896 2.133834 2.437582 8 H 2.690586 3.753928 2.550033 2.128429 3.059030 9 C 2.118562 2.387380 2.424057 2.659785 3.120854 10 H 2.393819 2.381982 2.435516 3.351489 3.864945 11 H 2.533360 2.553785 3.176066 2.774509 2.846135 12 C 2.569301 3.275894 2.571768 2.720424 3.412527 13 H 2.922282 3.693007 2.500023 3.295232 4.169138 14 C 3.166832 3.987611 3.380951 2.656723 3.176557 15 H 3.988351 4.905029 4.015812 3.418359 4.007555 16 H 3.527340 4.182194 4.014435 2.804190 2.945063 6 7 8 9 10 6 C 0.000000 7 H 1.073254 0.000000 8 H 1.072603 1.816586 0.000000 9 C 3.207533 4.049401 3.524868 0.000000 10 H 4.016540 4.952386 4.167168 1.071648 0.000000 11 H 3.494975 4.149922 4.080233 1.072667 1.821130 12 C 2.617408 3.414193 2.705667 1.366004 2.122600 13 H 3.028656 3.904511 2.712538 2.091844 2.416319 14 C 2.056322 2.467275 2.386683 2.415366 3.380079 15 H 2.431010 2.620342 2.446221 3.373564 4.246352 16 H 2.440457 2.546018 3.111354 2.700016 3.761741 11 12 13 14 15 11 H 0.000000 12 C 2.130485 0.000000 13 H 3.057023 1.074542 0.000000 14 C 2.713506 1.382239 2.104070 0.000000 15 H 3.767371 2.128811 2.426426 1.072939 0.000000 16 H 2.557189 2.128815 3.056433 1.073107 1.819462 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 0.140873 -1.542631 -0.296593 2 1 0 0.701873 -2.326457 0.168344 3 1 0 0.344992 -1.391478 -1.340408 4 6 0 -0.935645 -0.966626 0.320960 5 1 0 -1.138657 -1.231197 1.343483 6 6 0 -1.573439 0.146182 -0.204115 7 1 0 -2.407101 0.578700 0.315316 8 1 0 -1.544983 0.318661 -1.262377 9 6 0 1.582979 -0.111804 0.304547 10 1 0 2.362068 -0.656429 -0.190258 11 1 0 1.524793 -0.228276 1.369284 12 6 0 0.928874 0.902543 -0.335151 13 1 0 1.077722 0.998132 -1.395032 14 6 0 -0.149442 1.568930 0.215983 15 1 0 -0.608996 2.374500 -0.323521 16 1 0 -0.276907 1.584282 1.281382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5465869 4.1442405 2.5335316 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 233.2032428077 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= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979272 -0.006360 0.004173 0.202406 Ang= -23.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724689. 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) = -231.607789713 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 -0.004707467 0.002524924 0.011340399 2 1 0.010713356 0.001148071 -0.001609731 3 1 0.006463020 -0.001098139 0.000508630 4 6 0.027809231 0.005139642 -0.003908769 5 1 0.000471070 0.000333649 -0.000245995 6 6 -0.020505623 -0.000010910 0.006386640 7 1 0.003088396 -0.001230556 -0.001460323 8 1 0.005396961 -0.002026781 -0.001170553 9 6 0.002775564 -0.006727999 -0.010577816 10 1 -0.007298632 0.001807088 0.001706053 11 1 -0.000748756 -0.000106650 -0.000039758 12 6 -0.033130285 0.006526035 0.000920015 13 1 -0.004712744 0.000069000 -0.000527289 14 6 0.022538752 -0.005308336 -0.004317303 15 1 -0.003722139 -0.000413123 0.001922221 16 1 -0.004430706 -0.000625914 0.001073579 ------------------------------------------------------------------- Cartesian Forces: Max 0.033130285 RMS 0.008691105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009591464 RMS 0.002336773 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 --- -0.10749 0.00443 0.00674 0.00992 0.01187 Eigenvalues --- 0.01282 0.01699 0.01808 0.01978 0.02219 Eigenvalues --- 0.02647 0.02945 0.03245 0.03321 0.04041 Eigenvalues --- 0.05393 0.05883 0.06355 0.06945 0.07160 Eigenvalues --- 0.07803 0.09874 0.11573 0.12167 0.12295 Eigenvalues --- 0.14490 0.14735 0.25020 0.33011 0.33835 Eigenvalues --- 0.36668 0.38737 0.39253 0.39553 0.39811 Eigenvalues --- 0.39902 0.39960 0.40202 0.40427 0.43124 Eigenvalues --- 0.51267 0.51805 Eigenvectors required to have negative eigenvalues: R4 D7 D37 R5 D46 1 -0.37286 0.26155 0.21209 -0.19969 0.18736 D57 D35 D25 D6 R3 1 0.17971 0.17872 0.17067 0.16774 0.16530 RFO step: Lambda0=8.004082295D-04 Lambda=-1.50130873D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.02973345 RMS(Int)= 0.00124150 Iteration 2 RMS(Cart)= 0.00126783 RMS(Int)= 0.00070751 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00070751 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02234 -0.00092 0.00000 0.00011 0.00064 2.02298 R2 2.03008 -0.00013 0.00000 -0.00350 -0.00368 2.02640 R3 2.58557 -0.00159 0.00000 0.00954 0.00943 2.59501 R4 4.00350 0.00210 0.00000 -0.05704 -0.05647 3.94703 R5 4.51149 0.00473 0.00000 0.05843 0.05810 4.56960 R6 4.50129 0.00580 0.00000 0.13688 0.13594 4.63723 R7 4.72436 0.00564 0.00000 0.12971 0.13015 4.85451 R8 2.03246 0.00001 0.00000 -0.00153 -0.00153 2.03093 R9 2.61905 0.00588 0.00000 0.01752 0.01752 2.63656 R10 5.14086 0.00959 0.00000 0.13213 0.13209 5.27294 R11 2.02816 0.00075 0.00000 0.00238 0.00238 2.03053 R12 2.02693 0.00075 0.00000 0.00267 0.00267 2.02959 R13 2.02512 -0.00020 0.00000 0.00154 0.00164 2.02676 R14 2.02705 -0.00018 0.00000 -0.00048 -0.00048 2.02657 R15 2.58137 -0.00131 0.00000 0.01128 0.01155 2.59293 R16 2.03059 -0.00008 0.00000 -0.00006 0.00014 2.03073 R17 2.61205 0.00713 0.00000 0.01554 0.01554 2.62759 R18 2.02756 0.00081 0.00000 0.00206 0.00206 2.02962 R19 2.02788 0.00050 0.00000 0.00203 0.00203 2.02991 A1 2.01040 -0.00097 0.00000 0.00457 0.00409 2.01449 A2 2.12316 0.00097 0.00000 0.00255 0.00004 2.12320 A3 2.12801 -0.00027 0.00000 -0.02396 -0.02443 2.10358 A4 1.62216 -0.00203 0.00000 -0.01691 -0.01733 1.60482 A5 1.69429 0.00135 0.00000 0.03218 0.03236 1.72665 A6 1.35559 -0.00039 0.00000 -0.04439 -0.04440 1.31119 A7 1.78381 0.00185 0.00000 0.01744 0.01655 1.80036 A8 2.06469 0.00038 0.00000 0.01012 0.01036 2.07506 A9 2.12833 -0.00172 0.00000 -0.03614 -0.03707 2.09127 A10 1.20375 -0.00078 0.00000 -0.01756 -0.01751 1.18625 A11 2.06104 0.00057 0.00000 0.01778 0.01789 2.07892 A12 2.12666 0.00110 0.00000 0.02118 0.02109 2.14775 A13 1.23698 -0.00320 0.00000 -0.04208 -0.04267 1.19431 A14 2.09171 -0.00056 0.00000 -0.00702 -0.00794 2.08377 A15 2.08369 -0.00047 0.00000 -0.01286 -0.01378 2.06990 A16 2.01896 -0.00102 0.00000 -0.01179 -0.01285 2.00611 A17 1.59142 0.00137 0.00000 0.04810 0.04777 1.63919 A18 1.74304 -0.00211 0.00000 -0.04161 -0.04156 1.70148 A19 1.61349 0.00237 0.00000 0.05321 0.05366 1.66715 A20 1.50664 -0.00082 0.00000 -0.03026 -0.02969 1.47694 A21 2.07761 0.00155 0.00000 0.04615 0.04594 2.12356 A22 2.02925 -0.00037 0.00000 -0.00768 -0.00735 2.02191 A23 2.10514 0.00004 0.00000 0.00318 0.00064 2.10578 A24 2.11705 -0.00012 0.00000 -0.01158 -0.01162 2.10544 A25 1.27138 -0.00178 0.00000 -0.03764 -0.03730 1.23408 A26 1.97572 0.00094 0.00000 0.03407 0.03378 2.00950 A27 1.26653 -0.00232 0.00000 -0.04961 -0.05062 1.21591 A28 2.05063 0.00024 0.00000 0.00461 0.00491 2.05554 A29 2.14698 -0.00164 0.00000 -0.04073 -0.04257 2.10442 A30 2.04706 0.00044 0.00000 0.02071 0.02066 2.06772 A31 1.42308 -0.00159 0.00000 -0.04561 -0.04508 1.37800 A32 2.08934 -0.00012 0.00000 -0.00405 -0.00486 2.08448 A33 2.08912 -0.00082 0.00000 -0.01349 -0.01430 2.07481 A34 2.02372 -0.00089 0.00000 -0.01084 -0.01177 2.01196 D1 1.24079 -0.00025 0.00000 0.02291 0.02302 1.26380 D2 -2.11873 -0.00167 0.00000 -0.06378 -0.06477 -2.18350 D3 -2.12566 0.00044 0.00000 -0.04064 -0.04059 -2.16625 D4 1.23453 0.00169 0.00000 0.04267 0.04282 1.27735 D5 -0.51457 0.00144 0.00000 0.01918 0.01938 -0.49519 D6 0.13227 0.00134 0.00000 0.06603 0.06619 0.19845 D7 3.01190 -0.00194 0.00000 0.03261 0.03326 3.04516 D8 2.15318 0.00222 0.00000 0.08141 0.08147 2.23464 D9 3.04125 -0.00024 0.00000 -0.02267 -0.02226 3.01899 D10 -0.36230 -0.00352 0.00000 -0.05609 -0.05519 -0.41749 D11 -1.22103 0.00063 0.00000 -0.00729 -0.00698 -1.22801 D12 -1.53241 -0.00185 0.00000 -0.02720 -0.02797 -1.56038 D13 1.34723 -0.00514 0.00000 -0.06061 -0.06090 1.28633 D14 0.48851 -0.00098 0.00000 -0.01182 -0.01269 0.47581 D15 -1.02732 -0.00129 0.00000 -0.02206 -0.02308 -1.05040 D16 -3.06813 -0.00095 0.00000 -0.01946 -0.01955 -3.08768 D17 1.07951 -0.00104 0.00000 -0.01327 -0.01224 1.06727 D18 3.11467 -0.00083 0.00000 0.00085 0.00068 3.11536 D19 1.07387 -0.00050 0.00000 0.00344 0.00421 1.07808 D20 -1.06168 -0.00059 0.00000 0.00963 0.01153 -1.05015 D21 -2.11470 -0.00281 0.00000 -0.03389 -0.03490 -2.14960 D22 0.03642 -0.00072 0.00000 -0.02421 -0.02432 0.01209 D23 -3.12742 0.00019 0.00000 0.00501 0.00476 -3.12267 D24 0.47322 0.00545 0.00000 0.08512 0.08456 0.55777 D25 -0.24726 -0.00311 0.00000 -0.02942 -0.02935 -0.27661 D26 -2.92981 0.00215 0.00000 0.05069 0.05045 -2.87936 D27 -2.28257 -0.00294 0.00000 -0.03361 -0.03296 -2.31553 D28 1.31807 0.00232 0.00000 0.04650 0.04684 1.36491 D29 -0.85710 0.00049 0.00000 0.03837 0.03906 -0.81804 D30 1.11795 0.00002 0.00000 0.02567 0.02581 1.14376 D31 3.08744 -0.00042 0.00000 0.02647 0.02526 3.11271 D32 1.08098 0.00035 0.00000 0.03765 0.03845 1.11943 D33 3.05602 -0.00012 0.00000 0.02495 0.02520 3.08122 D34 -1.25767 -0.00056 0.00000 0.02576 0.02465 -1.23302 D35 3.03212 -0.00081 0.00000 0.03374 0.03381 3.06593 D36 -1.27602 -0.00128 0.00000 0.02104 0.02056 -1.25546 D37 0.69348 -0.00172 0.00000 0.02185 0.02001 0.71348 D38 0.47362 -0.00091 0.00000 -0.01013 -0.01038 0.46324 D39 -1.40621 -0.00114 0.00000 -0.03133 -0.03160 -1.43781 D40 1.43244 -0.00472 0.00000 -0.08639 -0.08565 1.34679 D41 0.49934 0.00009 0.00000 -0.00702 -0.00742 0.49192 D42 -1.38049 -0.00014 0.00000 -0.02822 -0.02864 -1.40913 D43 1.45816 -0.00372 0.00000 -0.08328 -0.08269 1.37547 D44 2.09370 0.00210 0.00000 0.07774 0.07786 2.17155 D45 0.21387 0.00186 0.00000 0.05654 0.05663 0.27051 D46 3.05252 -0.00171 0.00000 0.00148 0.00258 3.05510 D47 -1.32591 0.00012 0.00000 0.00757 0.00740 -1.31851 D48 3.07745 -0.00012 0.00000 -0.01363 -0.01382 3.06363 D49 -0.36709 -0.00369 0.00000 -0.06869 -0.06787 -0.43496 D50 -0.48351 0.00130 0.00000 0.00946 0.00907 -0.47444 D51 0.94812 -0.00028 0.00000 -0.01756 -0.01789 0.93023 D52 -1.90813 0.00345 0.00000 0.04501 0.04610 -1.86203 D53 -2.20660 -0.00349 0.00000 -0.04253 -0.04152 -2.24811 D54 1.37331 0.00140 0.00000 0.03286 0.03361 1.40693 D55 3.11561 0.00008 0.00000 0.02842 0.02787 -3.13971 D56 0.41233 0.00497 0.00000 0.10380 0.10300 0.51533 D57 -0.32835 -0.00352 0.00000 -0.02911 -0.02920 -0.35755 D58 -3.03162 0.00137 0.00000 0.04627 0.04593 -2.98569 Item Value Threshold Converged? Maximum Force 0.009591 0.000450 NO RMS Force 0.002337 0.000300 NO Maximum Displacement 0.125539 0.001800 NO RMS Displacement 0.029760 0.001200 NO Predicted change in Energy=-7.406376D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001584 1.192195 -0.319698 2 1 0 0.253204 2.206937 -0.089512 3 1 0 -0.276607 1.006670 -1.338553 4 6 0 0.364236 0.155191 0.504218 5 1 0 0.746923 0.379214 1.483192 6 6 0 -0.081439 -1.137989 0.229141 7 1 0 0.192024 -1.941372 0.888206 8 1 0 -0.230087 -1.423427 -0.795523 9 6 0 -1.994204 1.387664 0.264433 10 1 0 -2.181997 2.214843 -0.391917 11 1 0 -1.815276 1.637364 1.291907 12 6 0 -2.361352 0.114515 -0.091941 13 1 0 -2.600255 -0.067454 -1.123742 14 6 0 -2.026387 -0.969370 0.712033 15 1 0 -2.321579 -1.958270 0.414584 16 1 0 -1.928430 -0.819025 1.771123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070514 0.000000 3 H 1.072323 1.811476 0.000000 4 C 1.373219 2.138810 2.128732 0.000000 5 H 2.113499 2.461245 3.066522 1.074722 0.000000 6 C 2.395386 3.376693 2.663703 1.395209 2.135587 7 H 3.363709 4.262411 3.724113 2.138383 2.459074 8 H 2.668625 3.729821 2.490465 2.129455 3.065388 9 C 2.088681 2.418126 2.380097 2.671840 3.164826 10 H 2.412271 2.453918 2.446694 3.395368 3.932446 11 H 2.469094 2.551734 3.112009 2.750922 2.860839 12 C 2.607054 3.348752 2.587691 2.790321 3.494636 13 H 3.000461 3.792719 2.568896 3.389400 4.266054 14 C 3.138391 3.990983 3.342360 2.650077 3.178776 15 H 3.982673 4.922659 4.005780 3.418824 4.002682 16 H 3.484465 4.168686 3.966330 2.794722 2.945539 6 7 8 9 10 6 C 0.000000 7 H 1.074511 0.000000 8 H 1.074014 1.811459 0.000000 9 C 3.168412 4.031274 3.483941 0.000000 10 H 4.004939 4.954676 4.148476 1.072514 0.000000 11 H 3.440676 4.123055 4.029718 1.072412 1.817478 12 C 2.621042 3.421561 2.720768 1.372118 2.129209 13 H 3.052993 3.918714 2.750288 2.100404 2.432979 14 C 2.011079 2.428409 2.388637 2.399373 3.373742 15 H 2.392797 2.557890 2.474824 3.365263 4.252623 16 H 2.427102 2.556469 3.136454 2.672811 3.734621 11 12 13 14 15 11 H 0.000000 12 C 2.128920 0.000000 13 H 3.059078 1.074617 0.000000 14 C 2.678784 1.390461 2.124346 0.000000 15 H 3.735589 2.134148 2.453424 1.074029 0.000000 16 H 2.505255 2.128362 3.065363 1.074184 1.814565 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 -0.490452 -1.463417 -0.285851 2 1 0 -0.346813 -2.429117 0.153228 3 1 0 -0.238361 -1.388295 -1.325410 4 6 0 -1.277877 -0.510119 0.311574 5 1 0 -1.608714 -0.668480 1.321769 6 6 0 -1.347049 0.772926 -0.232134 7 1 0 -1.951558 1.518464 0.250892 8 1 0 -1.252283 0.886241 -1.295941 9 6 0 1.383491 -0.745776 0.293734 10 1 0 1.918108 -1.545609 -0.180331 11 1 0 1.246910 -0.838204 1.353390 12 6 0 1.255109 0.472633 -0.324091 13 1 0 1.473256 0.526683 -1.374945 14 6 0 0.476452 1.474982 0.243684 15 1 0 0.387319 2.421213 -0.256557 16 1 0 0.374088 1.509732 1.312414 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901768 4.1220915 2.5353362 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 233.1630653378 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= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978142 -0.005121 0.007389 0.207744 Ang= -24.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724675. 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) = -231.614484015 A.U. after 12 cycles NFock= 12 Conv=0.79D-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 0.001784734 -0.001287870 0.009230049 2 1 0.007023245 0.001386264 -0.000878323 3 1 0.006381903 0.000283068 -0.001201672 4 6 0.014424104 0.006059099 -0.008645714 5 1 0.000204606 -0.000435076 0.000065141 6 6 -0.016116151 0.000257726 0.009971550 7 1 0.003250257 -0.001035619 -0.001537079 8 1 0.002743795 -0.001447540 0.000019738 9 6 -0.003634924 -0.006514622 -0.007987264 10 1 -0.004848651 0.001417929 0.001178520 11 1 -0.001876968 0.000351388 0.000221313 12 6 -0.016841195 0.010759906 0.004642941 13 1 -0.004439648 -0.001010659 0.000372621 14 6 0.018653962 -0.007610092 -0.007789136 15 1 -0.004478394 -0.000231649 0.002134122 16 1 -0.002230673 -0.000942253 0.000203194 ------------------------------------------------------------------- Cartesian Forces: Max 0.018653962 RMS 0.006415994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006572519 RMS 0.001975876 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 --- -0.10165 0.00422 0.00681 0.00948 0.01187 Eigenvalues --- 0.01396 0.01776 0.01817 0.01961 0.02320 Eigenvalues --- 0.02623 0.02936 0.03239 0.03306 0.04025 Eigenvalues --- 0.05346 0.05841 0.06239 0.06884 0.07146 Eigenvalues --- 0.07756 0.10045 0.11421 0.12156 0.12271 Eigenvalues --- 0.14471 0.14721 0.24904 0.32755 0.33671 Eigenvalues --- 0.36501 0.38670 0.39235 0.39538 0.39809 Eigenvalues --- 0.39899 0.39958 0.40199 0.40418 0.42876 Eigenvalues --- 0.51175 0.51808 Eigenvectors required to have negative eigenvalues: R4 D7 R5 D37 D57 1 0.35612 -0.24568 0.22675 -0.20140 -0.19042 D46 D25 D53 D52 R17 1 -0.18823 -0.18280 -0.18125 0.16909 0.16777 RFO step: Lambda0=2.453680580D-03 Lambda=-6.61902257D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.02327960 RMS(Int)= 0.00111921 Iteration 2 RMS(Cart)= 0.00090842 RMS(Int)= 0.00085441 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00085441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02298 -0.00054 0.00000 0.00008 0.00062 2.02360 R2 2.02640 0.00069 0.00000 -0.00439 -0.00466 2.02174 R3 2.59501 -0.00307 0.00000 0.01929 0.01933 2.61434 R4 3.94703 0.00289 0.00000 -0.11591 -0.11603 3.83100 R5 4.56960 0.00425 0.00000 0.01251 0.01197 4.58157 R6 4.63723 0.00484 0.00000 0.12912 0.12895 4.76618 R7 4.85451 0.00429 0.00000 0.17050 0.17024 5.02475 R8 2.03093 0.00004 0.00000 0.00063 0.00063 2.03156 R9 2.63656 0.00363 0.00000 -0.00449 -0.00449 2.63207 R10 5.27294 0.00296 0.00000 0.08141 0.08195 5.35489 R11 2.03053 0.00066 0.00000 0.00287 0.00287 2.03340 R12 2.02959 -0.00001 0.00000 0.00086 0.00086 2.03045 R13 2.02676 0.00003 0.00000 0.00213 0.00243 2.02919 R14 2.02657 -0.00002 0.00000 0.00034 0.00034 2.02690 R15 2.59293 -0.00274 0.00000 0.02019 0.02031 2.61323 R16 2.03073 -0.00029 0.00000 0.00245 0.00274 2.03347 R17 2.62759 0.00657 0.00000 -0.00060 -0.00060 2.62699 R18 2.02962 0.00085 0.00000 0.00316 0.00316 2.03278 R19 2.02991 -0.00013 0.00000 0.00029 0.00029 2.03020 A1 2.01449 -0.00130 0.00000 0.00368 -0.00012 2.01437 A2 2.12320 0.00125 0.00000 -0.01448 -0.01815 2.10505 A3 2.10358 -0.00007 0.00000 -0.02883 -0.03120 2.07237 A4 1.60482 -0.00098 0.00000 0.02987 0.03011 1.63494 A5 1.72665 0.00012 0.00000 0.03278 0.03303 1.75967 A6 1.31119 0.00006 0.00000 -0.05949 -0.05965 1.25155 A7 1.80036 0.00027 0.00000 -0.03388 -0.03476 1.76559 A8 2.07506 0.00060 0.00000 -0.00157 -0.00141 2.07364 A9 2.09127 0.00047 0.00000 0.00334 0.00301 2.09428 A10 1.18625 0.00027 0.00000 -0.01679 -0.01720 1.16904 A11 2.07892 -0.00182 0.00000 -0.00888 -0.00904 2.06988 A12 2.14775 0.00063 0.00000 -0.00144 -0.00171 2.14604 A13 1.19431 -0.00231 0.00000 0.00210 0.00268 1.19699 A14 2.08377 -0.00104 0.00000 -0.00547 -0.00549 2.07829 A15 2.06990 0.00027 0.00000 0.00781 0.00780 2.07771 A16 2.00611 -0.00094 0.00000 -0.00794 -0.00795 1.99816 A17 1.63919 0.00103 0.00000 0.05777 0.05821 1.69740 A18 1.70148 -0.00106 0.00000 -0.00477 -0.00470 1.69677 A19 1.66715 0.00101 0.00000 0.05648 0.05685 1.72400 A20 1.47694 0.00002 0.00000 -0.00650 -0.00579 1.47116 A21 2.12356 0.00033 0.00000 0.05310 0.05245 2.17600 A22 2.02191 -0.00040 0.00000 -0.00903 -0.01055 2.01136 A23 2.10578 0.00024 0.00000 -0.01168 -0.01611 2.08967 A24 2.10544 -0.00018 0.00000 -0.01634 -0.01744 2.08800 A25 1.23408 -0.00053 0.00000 -0.03776 -0.03754 1.19654 A26 2.00950 0.00083 0.00000 0.03044 0.02993 2.03943 A27 1.21591 -0.00117 0.00000 -0.00626 -0.00546 1.21045 A28 2.05554 0.00063 0.00000 -0.00312 -0.00259 2.05296 A29 2.10442 0.00102 0.00000 0.00062 -0.00018 2.10424 A30 2.06772 -0.00235 0.00000 -0.00693 -0.00704 2.06068 A31 1.37800 -0.00107 0.00000 -0.03587 -0.03561 1.34239 A32 2.08448 -0.00098 0.00000 -0.00939 -0.00944 2.07503 A33 2.07481 0.00009 0.00000 0.00715 0.00709 2.08191 A34 2.01196 -0.00089 0.00000 -0.00699 -0.00705 2.00491 D1 1.26380 0.00034 0.00000 0.06886 0.06998 1.33378 D2 -2.18350 -0.00011 0.00000 -0.07652 -0.07617 -2.25967 D3 -2.16625 0.00039 0.00000 -0.06883 -0.06986 -2.23611 D4 1.27735 0.00058 0.00000 0.07217 0.07107 1.34841 D5 -0.49519 0.00104 0.00000 0.02007 0.02034 -0.47485 D6 0.19845 0.00010 0.00000 0.09648 0.09592 0.29438 D7 3.04516 -0.00304 0.00000 0.06806 0.06739 3.11255 D8 2.23464 0.00083 0.00000 0.08814 0.08717 2.32182 D9 3.01899 -0.00057 0.00000 -0.05048 -0.04955 2.96944 D10 -0.41749 -0.00371 0.00000 -0.07890 -0.07808 -0.49558 D11 -1.22801 0.00017 0.00000 -0.05883 -0.05830 -1.28631 D12 -1.56038 -0.00167 0.00000 -0.00174 -0.00235 -1.56273 D13 1.28633 -0.00481 0.00000 -0.03016 -0.03089 1.25544 D14 0.47581 -0.00093 0.00000 -0.01008 -0.01110 0.46471 D15 -1.05040 -0.00082 0.00000 -0.00074 -0.00206 -1.05247 D16 -3.08768 -0.00045 0.00000 -0.00136 -0.00172 -3.08940 D17 1.06727 -0.00028 0.00000 0.00422 0.00434 1.07161 D18 3.11536 -0.00057 0.00000 0.01815 0.01773 3.13308 D19 1.07808 -0.00020 0.00000 0.01753 0.01807 1.09615 D20 -1.05015 -0.00002 0.00000 0.02311 0.02413 -1.02603 D21 -2.14960 -0.00251 0.00000 -0.01208 -0.01336 -2.16296 D22 0.01209 -0.00022 0.00000 -0.03754 -0.03757 -0.02548 D23 -3.12267 -0.00019 0.00000 0.02743 0.02739 -3.09528 D24 0.55777 0.00352 0.00000 0.04104 0.04098 0.59876 D25 -0.27661 -0.00293 0.00000 0.00019 0.00019 -0.27642 D26 -2.87936 0.00078 0.00000 0.01379 0.01379 -2.86557 D27 -2.31553 -0.00298 0.00000 -0.00047 -0.00042 -2.31596 D28 1.36491 0.00074 0.00000 0.01313 0.01317 1.37808 D29 -0.81804 -0.00015 0.00000 0.05194 0.05196 -0.76608 D30 1.14376 0.00021 0.00000 0.02909 0.02874 1.17249 D31 3.11271 -0.00301 0.00000 0.01286 0.01264 3.12535 D32 1.11943 0.00061 0.00000 0.04121 0.04134 1.16076 D33 3.08122 0.00097 0.00000 0.01836 0.01811 3.09934 D34 -1.23302 -0.00226 0.00000 0.00213 0.00202 -1.23100 D35 3.06593 -0.00294 0.00000 0.03190 0.03219 3.09812 D36 -1.25546 -0.00258 0.00000 0.00905 0.00897 -1.24649 D37 0.71348 -0.00581 0.00000 -0.00718 -0.00712 0.70636 D38 0.46324 -0.00078 0.00000 -0.00659 -0.00695 0.45629 D39 -1.43781 -0.00138 0.00000 -0.02557 -0.02588 -1.46370 D40 1.34679 -0.00404 0.00000 -0.05623 -0.05646 1.29033 D41 0.49192 0.00002 0.00000 -0.01410 -0.01472 0.47719 D42 -1.40913 -0.00058 0.00000 -0.03309 -0.03366 -1.44279 D43 1.37547 -0.00324 0.00000 -0.06374 -0.06423 1.31123 D44 2.17155 0.00109 0.00000 0.09381 0.09306 2.26462 D45 0.27051 0.00049 0.00000 0.07483 0.07413 0.34463 D46 3.05510 -0.00217 0.00000 0.04417 0.04355 3.09866 D47 -1.31851 -0.00012 0.00000 -0.03263 -0.03230 -1.35080 D48 3.06363 -0.00072 0.00000 -0.05161 -0.05123 3.01240 D49 -0.43496 -0.00338 0.00000 -0.08227 -0.08181 -0.51677 D50 -0.47444 0.00075 0.00000 0.00740 0.00749 -0.46695 D51 0.93023 0.00075 0.00000 -0.02507 -0.02523 0.90500 D52 -1.86203 0.00266 0.00000 0.00337 0.00316 -1.85886 D53 -2.24811 -0.00407 0.00000 -0.02269 -0.02242 -2.27053 D54 1.40693 -0.00002 0.00000 -0.00109 -0.00083 1.40610 D55 -3.13971 -0.00107 0.00000 0.04127 0.04100 -3.09871 D56 0.51533 0.00298 0.00000 0.06287 0.06259 0.57792 D57 -0.35755 -0.00314 0.00000 0.01118 0.01119 -0.34635 D58 -2.98569 0.00091 0.00000 0.03278 0.03278 -2.95291 Item Value Threshold Converged? Maximum Force 0.006573 0.000450 NO RMS Force 0.001976 0.000300 NO Maximum Displacement 0.129341 0.001800 NO RMS Displacement 0.023491 0.001200 NO Predicted change in Energy=-2.530528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020744 1.210271 -0.299794 2 1 0 0.290372 2.211636 -0.082582 3 1 0 -0.252154 1.013691 -1.325658 4 6 0 0.377903 0.158399 0.505546 5 1 0 0.763347 0.373570 1.485791 6 6 0 -0.062518 -1.134206 0.231343 7 1 0 0.221447 -1.934606 0.892073 8 1 0 -0.205496 -1.430591 -0.791496 9 6 0 -1.966599 1.387282 0.240737 10 1 0 -2.211452 2.211744 -0.402187 11 1 0 -1.798187 1.643150 1.268657 12 6 0 -2.393051 0.112952 -0.085660 13 1 0 -2.668699 -0.074192 -1.108848 14 6 0 -2.043041 -0.974246 0.706804 15 1 0 -2.355802 -1.958595 0.406180 16 1 0 -1.934969 -0.838578 1.767046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070843 0.000000 3 H 1.069856 1.809598 0.000000 4 C 1.383447 2.137601 2.117027 0.000000 5 H 2.122070 2.462110 3.056999 1.075057 0.000000 6 C 2.404251 3.379014 2.659638 1.392833 2.128164 7 H 3.371862 4.259815 3.719554 2.134139 2.444143 8 H 2.692593 3.743562 2.502403 2.132501 3.062628 9 C 2.027279 2.424462 2.352125 2.660257 3.167077 10 H 2.410941 2.522156 2.475274 3.427093 3.974013 11 H 2.409714 2.551686 3.084949 2.742661 2.867130 12 C 2.622557 3.406647 2.632939 2.833686 3.535566 13 H 3.052226 3.877413 2.658982 3.455742 4.325689 14 C 3.142458 4.027132 3.360070 2.680366 3.209243 15 H 3.999076 4.963058 4.032255 3.458999 4.041490 16 H 3.483370 4.204411 3.978390 2.816864 2.971417 6 7 8 9 10 6 C 0.000000 7 H 1.076030 0.000000 8 H 1.074470 1.808513 0.000000 9 C 3.159669 4.030722 3.479568 0.000000 10 H 4.026743 4.978587 4.176365 1.073799 0.000000 11 H 3.435443 4.125660 4.028496 1.072590 1.812679 12 C 2.662194 3.461799 2.768777 1.382863 2.130280 13 H 3.116395 3.977156 2.829823 2.109557 2.435970 14 C 2.043067 2.466682 2.414483 2.408292 3.377685 15 H 2.443222 2.622761 2.517346 3.372497 4.250414 16 H 2.439642 2.572350 3.144470 2.699087 3.753196 11 12 13 14 15 11 H 0.000000 12 C 2.128272 0.000000 13 H 3.059344 1.076067 0.000000 14 C 2.688195 1.390146 2.120881 0.000000 15 H 3.745312 2.129460 2.438071 1.075703 0.000000 16 H 2.534971 2.132549 3.064867 1.074336 1.812041 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 -0.777417 -1.324603 -0.275774 2 1 0 -0.918072 -2.299220 0.144990 3 1 0 -0.550196 -1.304175 -1.321023 4 6 0 -1.377417 -0.217045 0.296277 5 1 0 -1.751596 -0.291717 1.301345 6 6 0 -1.157837 1.049105 -0.240968 7 1 0 -1.596874 1.905064 0.241135 8 1 0 -1.034985 1.150758 -1.303540 9 6 0 1.151223 -1.043327 0.281981 10 1 0 1.555326 -1.925686 -0.177570 11 1 0 0.996178 -1.109384 1.341249 12 6 0 1.361896 0.192113 -0.302496 13 1 0 1.634209 0.211762 -1.343351 14 6 0 0.804104 1.339596 0.249462 15 1 0 0.952020 2.281081 -0.249400 16 1 0 0.686686 1.406489 1.315265 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5838043 4.0822695 2.5055401 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 232.4508273860 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= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993745 -0.001321 0.004908 0.111553 Ang= -12.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.617098303 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 -0.003604792 -0.001648678 0.005592610 2 1 0.003821795 0.002057817 -0.000507807 3 1 0.004983908 0.001519726 -0.003954941 4 6 0.006298437 -0.004226986 -0.003635120 5 1 0.000311567 0.000105399 -0.000009310 6 6 -0.002694902 0.004577687 0.006866428 7 1 0.000922667 -0.000189356 -0.001139224 8 1 0.000060810 -0.000152433 0.000659921 9 6 0.002737642 -0.002245518 -0.004354886 10 1 -0.002735019 0.001218452 0.001031234 11 1 -0.002652623 0.000982989 0.000780706 12 6 -0.006322590 -0.001289993 0.004431156 13 1 -0.003793624 -0.000326198 0.001125197 14 6 0.004048133 -0.000174846 -0.008155563 15 1 -0.001295256 0.000102169 0.001741640 16 1 -0.000086153 -0.000310232 -0.000472043 ------------------------------------------------------------------- Cartesian Forces: Max 0.008155563 RMS 0.003138843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004647335 RMS 0.001136190 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 --- -0.10288 0.00336 0.00699 0.00894 0.01201 Eigenvalues --- 0.01404 0.01611 0.01800 0.01946 0.02452 Eigenvalues --- 0.02601 0.02936 0.03227 0.03279 0.04033 Eigenvalues --- 0.05247 0.05730 0.06119 0.06802 0.07053 Eigenvalues --- 0.07636 0.09853 0.11283 0.12147 0.12257 Eigenvalues --- 0.14460 0.14712 0.24831 0.32569 0.33483 Eigenvalues --- 0.36245 0.38560 0.39212 0.39492 0.39807 Eigenvalues --- 0.39890 0.39956 0.40196 0.40410 0.42646 Eigenvalues --- 0.51088 0.51793 Eigenvectors required to have negative eigenvalues: R4 D7 R5 D37 D57 1 0.36444 -0.24363 0.22514 -0.19871 -0.18907 D46 D25 D53 R17 D52 1 -0.18759 -0.18031 -0.17953 0.17218 0.16881 RFO step: Lambda0=9.310851273D-05 Lambda=-4.60311051D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.02151664 RMS(Int)= 0.00254941 Iteration 2 RMS(Cart)= 0.00197947 RMS(Int)= 0.00054415 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00054414 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02360 0.00131 0.00000 0.00538 0.00550 2.02910 R2 2.02174 0.00287 0.00000 0.00366 0.00364 2.02538 R3 2.61434 0.00096 0.00000 0.01196 0.01177 2.62610 R4 3.83100 0.00065 0.00000 -0.05098 -0.05119 3.77981 R5 4.58157 0.00174 0.00000 0.01734 0.01711 4.59868 R6 4.76618 0.00204 0.00000 0.09345 0.09355 4.85974 R7 5.02475 0.00308 0.00000 0.23058 0.23061 5.25536 R8 2.03156 0.00012 0.00000 0.00101 0.00101 2.03258 R9 2.63207 -0.00465 0.00000 -0.01155 -0.01155 2.62053 R10 5.35489 0.00304 0.00000 0.06791 0.06835 5.42324 R11 2.03340 -0.00032 0.00000 0.00030 0.00030 2.03371 R12 2.03045 -0.00059 0.00000 -0.00098 -0.00098 2.02948 R13 2.02919 0.00034 0.00000 0.00287 0.00290 2.03209 R14 2.02690 0.00057 0.00000 0.00239 0.00239 2.02929 R15 2.61323 0.00079 0.00000 0.01247 0.01211 2.62534 R16 2.03347 -0.00058 0.00000 -0.00112 -0.00108 2.03240 R17 2.62699 -0.00295 0.00000 -0.00600 -0.00600 2.62100 R18 2.03278 -0.00020 0.00000 0.00042 0.00042 2.03320 R19 2.03020 -0.00051 0.00000 -0.00073 -0.00073 2.02947 A1 2.01437 -0.00093 0.00000 -0.01496 -0.01740 1.99697 A2 2.10505 0.00030 0.00000 -0.01814 -0.01952 2.08553 A3 2.07237 0.00032 0.00000 -0.01455 -0.01726 2.05511 A4 1.63494 0.00001 0.00000 0.05084 0.05134 1.68628 A5 1.75967 0.00036 0.00000 0.02020 0.02057 1.78025 A6 1.25155 -0.00002 0.00000 -0.02995 -0.03028 1.22127 A7 1.76559 -0.00090 0.00000 -0.06024 -0.06062 1.70497 A8 2.07364 0.00031 0.00000 -0.00208 -0.00177 2.07188 A9 2.09428 0.00062 0.00000 0.00160 0.00107 2.09534 A10 1.16904 -0.00036 0.00000 -0.01351 -0.01389 1.15516 A11 2.06988 -0.00127 0.00000 -0.00706 -0.00716 2.06272 A12 2.14604 0.00059 0.00000 0.00273 0.00262 2.14866 A13 1.19699 -0.00043 0.00000 -0.00424 -0.00388 1.19311 A14 2.07829 0.00012 0.00000 0.00519 0.00518 2.08347 A15 2.07771 0.00017 0.00000 0.00648 0.00647 2.08418 A16 1.99816 -0.00056 0.00000 -0.01006 -0.01007 1.98809 A17 1.69740 0.00070 0.00000 0.04095 0.04110 1.73850 A18 1.69677 0.00032 0.00000 0.02222 0.02244 1.71922 A19 1.72400 0.00038 0.00000 0.03053 0.03061 1.75460 A20 1.47116 0.00051 0.00000 0.02053 0.02084 1.49199 A21 2.17600 0.00048 0.00000 0.02761 0.02740 2.20340 A22 2.01136 -0.00062 0.00000 -0.01679 -0.01855 1.99280 A23 2.08967 0.00016 0.00000 -0.00981 -0.01180 2.07786 A24 2.08800 -0.00019 0.00000 -0.01619 -0.01730 2.07070 A25 1.19654 -0.00033 0.00000 -0.02216 -0.02208 1.17446 A26 2.03943 0.00086 0.00000 0.04995 0.04974 2.08917 A27 1.21045 -0.00033 0.00000 -0.01300 -0.01266 1.19779 A28 2.05296 0.00023 0.00000 0.01283 0.01286 2.06582 A29 2.10424 0.00072 0.00000 -0.00481 -0.00523 2.09901 A30 2.06068 -0.00116 0.00000 -0.00603 -0.00563 2.05506 A31 1.34239 -0.00008 0.00000 -0.04412 -0.04436 1.29802 A32 2.07503 0.00082 0.00000 0.01085 0.01084 2.08588 A33 2.08191 -0.00030 0.00000 0.00285 0.00285 2.08476 A34 2.00491 -0.00088 0.00000 -0.01285 -0.01286 1.99205 D1 1.33378 0.00038 0.00000 0.07754 0.07732 1.41110 D2 -2.25967 -0.00028 0.00000 -0.03683 -0.03647 -2.29614 D3 -2.23611 -0.00007 0.00000 -0.04176 -0.04223 -2.27834 D4 1.34841 0.00056 0.00000 0.07132 0.07007 1.41848 D5 -0.47485 0.00007 0.00000 0.02130 0.02042 -0.45444 D6 0.29438 0.00016 0.00000 0.04723 0.04691 0.34129 D7 3.11255 -0.00124 0.00000 0.01987 0.01949 3.13204 D8 2.32182 0.00064 0.00000 0.04535 0.04478 2.36660 D9 2.96944 -0.00082 0.00000 -0.07100 -0.07065 2.89878 D10 -0.49558 -0.00222 0.00000 -0.09836 -0.09807 -0.59365 D11 -1.28631 -0.00035 0.00000 -0.07287 -0.07278 -1.35909 D12 -1.56273 -0.00050 0.00000 -0.00344 -0.00341 -1.56614 D13 1.25544 -0.00190 0.00000 -0.03080 -0.03083 1.22461 D14 0.46471 -0.00003 0.00000 -0.00531 -0.00554 0.45917 D15 -1.05247 -0.00022 0.00000 0.00004 -0.00064 -1.05311 D16 -3.08940 0.00020 0.00000 0.00431 0.00393 -3.08547 D17 1.07161 0.00022 0.00000 0.00796 0.00756 1.07916 D18 3.13308 -0.00062 0.00000 -0.00178 -0.00186 3.13122 D19 1.09615 -0.00020 0.00000 0.00248 0.00271 1.09886 D20 -1.02603 -0.00018 0.00000 0.00614 0.00633 -1.01969 D21 -2.16296 -0.00130 0.00000 -0.01566 -0.01566 -2.17862 D22 -0.02548 -0.00015 0.00000 -0.03915 -0.03869 -0.06417 D23 -3.09528 0.00022 0.00000 0.01444 0.01441 -3.08087 D24 0.59876 0.00094 0.00000 0.01441 0.01438 0.61313 D25 -0.27642 -0.00089 0.00000 -0.01195 -0.01189 -0.28831 D26 -2.86557 -0.00017 0.00000 -0.01198 -0.01192 -2.87749 D27 -2.31596 -0.00159 0.00000 -0.01450 -0.01452 -2.33048 D28 1.37808 -0.00088 0.00000 -0.01453 -0.01455 1.36353 D29 -0.76608 0.00013 0.00000 0.02293 0.02293 -0.74315 D30 1.17249 0.00007 0.00000 0.01765 0.01716 1.18966 D31 3.12535 -0.00156 0.00000 -0.00446 -0.00484 3.12051 D32 1.16076 0.00019 0.00000 0.01262 0.01279 1.17355 D33 3.09934 0.00013 0.00000 0.00735 0.00702 3.10636 D34 -1.23100 -0.00150 0.00000 -0.01476 -0.01498 -1.24597 D35 3.09812 -0.00167 0.00000 0.00135 0.00158 3.09970 D36 -1.24649 -0.00173 0.00000 -0.00393 -0.00419 -1.25069 D37 0.70636 -0.00336 0.00000 -0.02604 -0.02619 0.68017 D38 0.45629 -0.00002 0.00000 -0.00343 -0.00355 0.45274 D39 -1.46370 -0.00082 0.00000 -0.04884 -0.04897 -1.51267 D40 1.29033 -0.00169 0.00000 -0.04437 -0.04437 1.24595 D41 0.47719 0.00036 0.00000 -0.00723 -0.00750 0.46969 D42 -1.44279 -0.00044 0.00000 -0.05264 -0.05293 -1.49572 D43 1.31123 -0.00131 0.00000 -0.04818 -0.04833 1.26290 D44 2.26462 0.00111 0.00000 0.06144 0.06098 2.32560 D45 0.34463 0.00031 0.00000 0.01603 0.01555 0.36019 D46 3.09866 -0.00056 0.00000 0.02049 0.02015 3.11881 D47 -1.35080 -0.00058 0.00000 -0.04403 -0.04368 -1.39448 D48 3.01240 -0.00138 0.00000 -0.08944 -0.08911 2.92329 D49 -0.51677 -0.00225 0.00000 -0.08498 -0.08451 -0.60127 D50 -0.46695 0.00004 0.00000 0.00928 0.00892 -0.45803 D51 0.90500 0.00011 0.00000 0.00950 0.00934 0.91435 D52 -1.85886 0.00054 0.00000 0.00501 0.00491 -1.85396 D53 -2.27053 -0.00198 0.00000 -0.03167 -0.03158 -2.30211 D54 1.40610 -0.00099 0.00000 -0.02953 -0.02944 1.37666 D55 -3.09871 -0.00033 0.00000 0.01295 0.01289 -3.08581 D56 0.57792 0.00067 0.00000 0.01508 0.01503 0.59295 D57 -0.34635 -0.00090 0.00000 0.02150 0.02146 -0.32489 D58 -2.95291 0.00010 0.00000 0.02364 0.02360 -2.92931 Item Value Threshold Converged? Maximum Force 0.004647 0.000450 NO RMS Force 0.001136 0.000300 NO Maximum Displacement 0.141810 0.001800 NO RMS Displacement 0.022515 0.001200 NO Predicted change in Energy=-2.337655D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029415 1.215830 -0.290945 2 1 0 0.315786 2.209709 -0.076505 3 1 0 -0.198378 1.020272 -1.331103 4 6 0 0.392029 0.158352 0.506123 5 1 0 0.781828 0.372820 1.485389 6 6 0 -0.055518 -1.128260 0.246641 7 1 0 0.232557 -1.930034 0.904181 8 1 0 -0.217166 -1.435559 -0.769632 9 6 0 -1.953833 1.385931 0.227163 10 1 0 -2.235640 2.213900 -0.398456 11 1 0 -1.817869 1.642198 1.261089 12 6 0 -2.415181 0.114111 -0.088590 13 1 0 -2.743742 -0.074924 -1.095073 14 6 0 -2.045253 -0.975791 0.685336 15 1 0 -2.367161 -1.962027 0.400152 16 1 0 -1.902687 -0.848846 1.742182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073752 0.000000 3 H 1.071783 1.803647 0.000000 4 C 1.389674 2.133854 2.113500 0.000000 5 H 2.127004 2.455783 3.051659 1.075594 0.000000 6 C 2.405087 3.374068 2.669433 1.386723 2.118700 7 H 3.375414 4.255132 3.726459 2.131956 2.437752 8 H 2.700788 3.748659 2.519267 2.130545 3.058324 9 C 2.000189 2.433515 2.375610 2.662299 3.177006 10 H 2.423867 2.571661 2.538704 3.456615 4.005442 11 H 2.406069 2.581416 3.119135 2.766844 2.901734 12 C 2.635644 3.442363 2.697997 2.869856 3.572843 13 H 3.111308 3.951928 2.781015 3.528641 4.391913 14 C 3.133678 4.037613 3.385445 2.694206 3.232836 15 H 4.005178 4.982849 4.073692 3.481432 4.067601 16 H 3.450456 4.193328 3.980370 2.794282 2.960579 6 7 8 9 10 6 C 0.000000 7 H 1.076191 0.000000 8 H 1.073952 1.802333 0.000000 9 C 3.150418 4.029178 3.459829 0.000000 10 H 4.042167 4.996103 4.186951 1.075336 0.000000 11 H 3.436630 4.134304 4.019784 1.073854 1.804291 12 C 2.687727 3.489217 2.774269 1.389269 2.130110 13 H 3.183749 4.036930 2.888048 2.122819 2.445845 14 C 2.043220 2.479293 2.381223 2.407490 3.374164 15 H 2.462199 2.648321 2.503606 3.377808 4.253638 16 H 2.393062 2.535839 3.081302 2.700394 3.751480 11 12 13 14 15 11 H 0.000000 12 C 2.124492 0.000000 13 H 3.058962 1.075497 0.000000 14 C 2.690178 1.386973 2.114073 0.000000 15 H 3.746114 2.133429 2.436938 1.075925 0.000000 16 H 2.538493 2.131117 3.058814 1.073948 1.804425 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 -0.834176 -1.282263 -0.277223 2 1 0 -1.066211 -2.246161 0.135090 3 1 0 -0.654465 -1.283937 -1.333831 4 6 0 -1.404721 -0.144336 0.280266 5 1 0 -1.799281 -0.200611 1.279294 6 6 0 -1.104288 1.107248 -0.235757 7 1 0 -1.507452 1.984749 0.239257 8 1 0 -0.945889 1.218071 -1.292166 9 6 0 1.078188 -1.105066 0.281545 10 1 0 1.477155 -2.002261 -0.156877 11 1 0 0.938631 -1.159566 1.344896 12 6 0 1.395974 0.122360 -0.286351 13 1 0 1.733698 0.140848 -1.307280 14 6 0 0.873493 1.293385 0.242239 15 1 0 1.085714 2.232553 -0.237908 16 1 0 0.711280 1.368348 1.301216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6024513 4.0506408 2.4871654 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 232.1586977700 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999638 -0.000634 0.004608 0.026515 Ang= -3.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.618985724 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 -0.005079656 0.002422808 0.001814660 2 1 0.001479637 0.001115469 -0.000161784 3 1 0.001098775 0.001755951 -0.002522292 4 6 0.000765621 -0.007178270 0.001938260 5 1 0.000208307 0.000600301 -0.000158045 6 6 0.004037434 0.001828778 -0.000565211 7 1 -0.000208364 0.000368156 -0.000007511 8 1 0.001137477 0.000439136 -0.000147657 9 6 0.005852372 0.002049829 -0.003485832 10 1 -0.001087294 0.000559113 0.000415178 11 1 -0.000136937 0.000638357 0.000201421 12 6 -0.001137989 -0.008795876 0.003330602 13 1 -0.002082336 0.000971152 0.000142678 14 6 -0.003163100 0.002324382 -0.000820580 15 1 -0.000287476 0.000439081 0.000036640 16 1 -0.001396472 0.000461634 -0.000010529 ------------------------------------------------------------------- Cartesian Forces: Max 0.008795876 RMS 0.002472109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004510348 RMS 0.001241110 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 --- -0.10617 0.00350 0.00696 0.01029 0.01263 Eigenvalues --- 0.01383 0.01774 0.01930 0.01946 0.02445 Eigenvalues --- 0.02714 0.02934 0.03226 0.03332 0.04087 Eigenvalues --- 0.05205 0.05636 0.06172 0.06804 0.07122 Eigenvalues --- 0.07534 0.09751 0.11190 0.12163 0.12266 Eigenvalues --- 0.14454 0.14707 0.24883 0.32430 0.33352 Eigenvalues --- 0.36056 0.38448 0.39183 0.39375 0.39805 Eigenvalues --- 0.39878 0.39955 0.40193 0.40400 0.42467 Eigenvalues --- 0.51016 0.51784 Eigenvectors required to have negative eigenvalues: R4 D7 R5 D57 D46 1 0.37887 -0.24509 0.21166 -0.19324 -0.18970 D37 R17 D25 R3 D52 1 -0.18828 0.16991 -0.16854 -0.16705 0.16534 RFO step: Lambda0=6.386261998D-04 Lambda=-1.65237307D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.942 Iteration 1 RMS(Cart)= 0.03098763 RMS(Int)= 0.00303395 Iteration 2 RMS(Cart)= 0.00256546 RMS(Int)= 0.00048457 Iteration 3 RMS(Cart)= 0.00000468 RMS(Int)= 0.00048455 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02910 0.00159 0.00000 0.00497 0.00525 2.03435 R2 2.02538 0.00199 0.00000 0.00271 0.00295 2.02833 R3 2.62610 0.00372 0.00000 -0.00208 -0.00170 2.62440 R4 3.77981 -0.00136 0.00000 0.04726 0.04725 3.82706 R5 4.59868 -0.00047 0.00000 0.02963 0.02925 4.62793 R6 4.85974 -0.00053 0.00000 0.10919 0.10950 4.96923 R7 5.25536 0.00200 0.00000 0.23637 0.23622 5.49158 R8 2.03258 0.00005 0.00000 0.00076 0.00076 2.03334 R9 2.62053 -0.00391 0.00000 0.00322 0.00322 2.62375 R10 5.42324 0.00451 0.00000 0.01376 0.01370 5.43694 R11 2.03371 -0.00033 0.00000 -0.00073 -0.00073 2.03297 R12 2.02948 -0.00016 0.00000 0.00050 0.00050 2.02998 R13 2.03209 0.00049 0.00000 0.00394 0.00415 2.03624 R14 2.02929 0.00033 0.00000 0.00167 0.00167 2.03096 R15 2.62534 0.00303 0.00000 -0.00186 -0.00215 2.62319 R16 2.03240 0.00006 0.00000 0.00234 0.00214 2.03454 R17 2.62100 -0.00427 0.00000 0.00230 0.00230 2.62330 R18 2.03320 -0.00033 0.00000 0.00029 0.00029 2.03350 R19 2.02947 -0.00014 0.00000 -0.00047 -0.00047 2.02900 A1 1.99697 0.00019 0.00000 -0.00215 -0.00225 1.99472 A2 2.08553 -0.00049 0.00000 -0.00980 -0.00993 2.07561 A3 2.05511 -0.00013 0.00000 0.01344 0.01367 2.06879 A4 1.68628 0.00000 0.00000 0.02499 0.02508 1.71136 A5 1.78025 0.00087 0.00000 -0.01613 -0.01630 1.76394 A6 1.22127 -0.00034 0.00000 -0.01234 -0.01223 1.20904 A7 1.70497 -0.00063 0.00000 -0.05806 -0.05739 1.64759 A8 2.07188 -0.00076 0.00000 -0.01872 -0.01857 2.05331 A9 2.09534 0.00163 0.00000 0.02606 0.02578 2.12112 A10 1.15516 -0.00061 0.00000 0.02606 0.02599 1.18114 A11 2.06272 -0.00039 0.00000 -0.00773 -0.00755 2.05517 A12 2.14866 -0.00040 0.00000 -0.03956 -0.03955 2.10911 A13 1.19311 0.00284 0.00000 0.01603 0.01582 1.20893 A14 2.08347 0.00020 0.00000 -0.00665 -0.00717 2.07630 A15 2.08418 -0.00110 0.00000 -0.02110 -0.02162 2.06256 A16 1.98809 0.00053 0.00000 0.00057 -0.00006 1.98803 A17 1.73850 -0.00006 0.00000 0.01810 0.01838 1.75688 A18 1.71922 0.00019 0.00000 -0.02743 -0.02772 1.69150 A19 1.75460 0.00094 0.00000 0.02086 0.02081 1.77542 A20 1.49199 -0.00034 0.00000 -0.05215 -0.05195 1.44004 A21 2.20340 0.00139 0.00000 0.02071 0.01996 2.22336 A22 1.99280 -0.00034 0.00000 -0.00072 -0.00045 1.99235 A23 2.07786 0.00033 0.00000 -0.02461 -0.02498 2.05288 A24 2.07070 -0.00060 0.00000 0.01854 0.01884 2.08954 A25 1.17446 -0.00047 0.00000 -0.00144 -0.00153 1.17293 A26 2.08917 -0.00027 0.00000 0.02934 0.02922 2.11839 A27 1.19779 0.00227 0.00000 0.00110 0.00195 1.19974 A28 2.06582 -0.00140 0.00000 -0.01599 -0.01584 2.04998 A29 2.09901 0.00159 0.00000 0.02920 0.02897 2.12798 A30 2.05506 0.00018 0.00000 -0.01119 -0.01122 2.04383 A31 1.29802 0.00085 0.00000 -0.02047 -0.02106 1.27696 A32 2.08588 -0.00008 0.00000 -0.02865 -0.03047 2.05541 A33 2.08476 -0.00108 0.00000 -0.01816 -0.01997 2.06479 A34 1.99205 0.00056 0.00000 -0.00317 -0.00539 1.98666 D1 1.41110 -0.00032 0.00000 0.01204 0.01317 1.42427 D2 -2.29614 -0.00111 0.00000 0.01921 0.02040 -2.27575 D3 -2.27834 -0.00022 0.00000 0.00022 0.00071 -2.27763 D4 1.41848 0.00067 0.00000 0.00104 0.00157 1.42005 D5 -0.45444 -0.00030 0.00000 0.00132 0.00152 -0.45292 D6 0.34129 0.00073 0.00000 -0.01540 -0.01531 0.32598 D7 3.13204 0.00220 0.00000 -0.01832 -0.01813 3.11391 D8 2.36660 0.00019 0.00000 -0.04692 -0.04676 2.31984 D9 2.89878 0.00002 0.00000 -0.01326 -0.01323 2.88555 D10 -0.59365 0.00149 0.00000 -0.01618 -0.01606 -0.60971 D11 -1.35909 -0.00052 0.00000 -0.04477 -0.04468 -1.40377 D12 -1.56614 0.00049 0.00000 0.01144 0.01149 -1.55465 D13 1.22461 0.00196 0.00000 0.00852 0.00866 1.23327 D14 0.45917 -0.00005 0.00000 -0.02008 -0.01997 0.43921 D15 -1.05311 0.00030 0.00000 0.06733 0.06730 -0.98580 D16 -3.08547 0.00063 0.00000 0.07076 0.07076 -3.01471 D17 1.07916 0.00093 0.00000 0.05362 0.05373 1.13289 D18 3.13122 0.00022 0.00000 0.04948 0.04941 -3.10256 D19 1.09886 0.00054 0.00000 0.05291 0.05287 1.15173 D20 -1.01969 0.00084 0.00000 0.03577 0.03583 -0.98386 D21 -2.17862 0.00050 0.00000 0.05748 0.05663 -2.12198 D22 -0.06417 -0.00043 0.00000 -0.00565 -0.00557 -0.06973 D23 -3.08087 -0.00062 0.00000 -0.03160 -0.03158 -3.11245 D24 0.61313 -0.00004 0.00000 0.02226 0.02208 0.63522 D25 -0.28831 0.00077 0.00000 -0.03673 -0.03658 -0.32489 D26 -2.87749 0.00134 0.00000 0.01713 0.01709 -2.86040 D27 -2.33048 0.00003 0.00000 0.00093 0.00106 -2.32942 D28 1.36353 0.00060 0.00000 0.05480 0.05472 1.41825 D29 -0.74315 0.00148 0.00000 0.02147 0.02177 -0.72138 D30 1.18966 -0.00032 0.00000 -0.00475 -0.00448 1.18517 D31 3.12051 0.00100 0.00000 -0.02330 -0.02259 3.09792 D32 1.17355 0.00033 0.00000 0.02187 0.02174 1.19529 D33 3.10636 -0.00147 0.00000 -0.00435 -0.00451 3.10184 D34 -1.24597 -0.00015 0.00000 -0.02290 -0.02262 -1.26859 D35 3.09970 0.00149 0.00000 0.02850 0.02810 3.12780 D36 -1.25069 -0.00030 0.00000 0.00227 0.00185 -1.24883 D37 0.68017 0.00101 0.00000 -0.01627 -0.01625 0.66392 D38 0.45274 0.00004 0.00000 -0.01035 -0.01062 0.44213 D39 -1.51267 0.00022 0.00000 -0.04743 -0.04731 -1.55998 D40 1.24595 0.00133 0.00000 -0.04424 -0.04444 1.20151 D41 0.46969 -0.00053 0.00000 -0.04014 -0.04073 0.42897 D42 -1.49572 -0.00034 0.00000 -0.07722 -0.07742 -1.57314 D43 1.26290 0.00076 0.00000 -0.07403 -0.07456 1.18835 D44 2.32560 0.00068 0.00000 0.01569 0.01501 2.34061 D45 0.36019 0.00087 0.00000 -0.02138 -0.02168 0.33850 D46 3.11881 0.00197 0.00000 -0.01819 -0.01882 3.09999 D47 -1.39448 -0.00057 0.00000 0.00293 0.00270 -1.39178 D48 2.92329 -0.00038 0.00000 -0.03414 -0.03399 2.88930 D49 -0.60127 0.00072 0.00000 -0.03095 -0.03112 -0.63240 D50 -0.45803 0.00002 0.00000 0.00230 0.00203 -0.45600 D51 0.91435 -0.00134 0.00000 0.00575 0.00463 0.91898 D52 -1.85396 -0.00274 0.00000 -0.00633 -0.00708 -1.86104 D53 -2.30211 -0.00039 0.00000 -0.06955 -0.06925 -2.37136 D54 1.37666 0.00068 0.00000 0.03407 0.03361 1.41027 D55 -3.08581 -0.00057 0.00000 -0.03527 -0.03473 -3.12054 D56 0.59295 0.00050 0.00000 0.06835 0.06813 0.66108 D57 -0.32489 0.00019 0.00000 -0.03320 -0.03291 -0.35779 D58 -2.92931 0.00126 0.00000 0.07042 0.06996 -2.85935 Item Value Threshold Converged? Maximum Force 0.004510 0.000450 NO RMS Force 0.001241 0.000300 NO Maximum Displacement 0.138456 0.001800 NO RMS Displacement 0.032473 0.001200 NO Predicted change in Energy=-6.395249D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006254 1.222456 -0.297461 2 1 0 0.332491 2.212882 -0.046007 3 1 0 -0.143392 1.056434 -1.348984 4 6 0 0.391852 0.154705 0.496334 5 1 0 0.756603 0.375726 1.484199 6 6 0 -0.039077 -1.140214 0.240961 7 1 0 0.273122 -1.932359 0.898525 8 1 0 -0.153380 -1.444084 -0.783022 9 6 0 -1.957177 1.385952 0.220789 10 1 0 -2.269156 2.188011 -0.427630 11 1 0 -1.795623 1.682787 1.241010 12 6 0 -2.430947 0.111382 -0.058352 13 1 0 -2.804338 -0.073001 -1.051186 14 6 0 -2.047732 -0.994143 0.688667 15 1 0 -2.440429 -1.953920 0.401324 16 1 0 -1.926206 -0.874931 1.748785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076532 0.000000 3 H 1.073346 1.805986 0.000000 4 C 1.388773 2.129261 2.122451 0.000000 5 H 2.114997 2.428280 3.049636 1.075998 0.000000 6 C 2.423466 3.385804 2.713682 1.388427 2.115851 7 H 3.385453 4.251904 3.762667 2.128777 2.429820 8 H 2.714378 3.762002 2.563786 2.118998 3.046320 9 C 2.025195 2.448994 2.421278 2.666427 3.159330 10 H 2.463731 2.629605 2.578417 3.474048 4.011818 11 H 2.404295 2.542888 3.135323 2.770311 2.877743 12 C 2.677834 3.471749 2.791372 2.877107 3.551030 13 H 3.174206 4.009406 2.906018 3.558412 4.394295 14 C 3.170708 4.060814 3.461704 2.703407 3.220823 15 H 4.062373 5.025080 4.171593 3.532299 4.101327 16 H 3.503195 4.225823 4.062606 2.828812 2.971803 6 7 8 9 10 6 C 0.000000 7 H 1.075803 0.000000 8 H 1.074217 1.802198 0.000000 9 C 3.171913 4.055212 3.502916 0.000000 10 H 4.061693 5.019892 4.218403 1.077533 0.000000 11 H 3.472014 4.179268 4.070747 1.074738 1.806612 12 C 2.716086 3.521999 2.851654 1.388130 2.115402 13 H 3.233459 4.090152 2.996558 2.112852 2.405704 14 C 2.063122 2.512101 2.440673 2.427336 3.379534 15 H 2.540536 2.758809 2.625490 3.379478 4.227539 16 H 2.430054 2.584209 3.142753 2.728979 3.773064 11 12 13 14 15 11 H 0.000000 12 C 2.135718 0.000000 13 H 3.058506 1.076632 0.000000 14 C 2.744921 1.388192 2.109039 0.000000 15 H 3.787675 2.115860 2.404178 1.076081 0.000000 16 H 2.610902 2.119746 3.042047 1.073699 1.801193 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 -0.982921 -1.203532 -0.271109 2 1 0 -1.300442 -2.127528 0.180920 3 1 0 -0.846205 -1.256296 -1.334404 4 6 0 -1.407044 -0.003459 0.284440 5 1 0 -1.769899 -0.022768 1.297226 6 6 0 -1.004089 1.219569 -0.234753 7 1 0 -1.335801 2.123752 0.244593 8 1 0 -0.893341 1.306821 -1.299677 9 6 0 0.969514 -1.212380 0.266789 10 1 0 1.301197 -2.124366 -0.201553 11 1 0 0.811382 -1.294587 1.326647 12 6 0 1.415824 -0.013230 -0.271497 13 1 0 1.788144 -0.030590 -1.281553 14 6 0 1.005897 1.214412 0.230434 15 1 0 1.378148 2.102190 -0.250427 16 1 0 0.883727 1.315088 1.292399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612030 3.9857157 2.4432909 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 230.9701305223 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998742 0.000618 -0.003274 0.050034 Ang= 5.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.618435497 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003540208 0.000201916 0.001828281 2 1 0.000355228 -0.000647214 -0.000741107 3 1 -0.001435291 0.000843021 -0.000807117 4 6 0.001194475 -0.003273984 0.004809417 5 1 0.000549530 0.000081435 0.000189377 6 6 0.001679630 0.004000254 -0.002808968 7 1 -0.001878762 0.000179112 0.000716877 8 1 -0.003063957 -0.000831226 0.000171264 9 6 0.002010128 0.002074219 -0.003015323 10 1 0.001226882 0.000720104 0.001693947 11 1 -0.000102466 -0.000715348 -0.000390706 12 6 0.002452652 -0.005981393 -0.004018071 13 1 -0.001387026 0.000968723 0.000268184 14 6 -0.005189121 0.004926309 0.001939551 15 1 0.004196684 -0.001647182 -0.000369273 16 1 0.002931622 -0.000898746 0.000533665 ------------------------------------------------------------------- Cartesian Forces: Max 0.005981393 RMS 0.002353773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004950392 RMS 0.001527104 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10599 -0.00290 0.00694 0.01108 0.01366 Eigenvalues --- 0.01530 0.01771 0.01922 0.02033 0.02424 Eigenvalues --- 0.02828 0.02937 0.03199 0.03423 0.04237 Eigenvalues --- 0.05350 0.05695 0.06414 0.06850 0.07299 Eigenvalues --- 0.07582 0.09983 0.11196 0.12204 0.12334 Eigenvalues --- 0.14449 0.14769 0.25559 0.32457 0.33381 Eigenvalues --- 0.36036 0.38375 0.39134 0.39283 0.39818 Eigenvalues --- 0.39874 0.39959 0.40193 0.40409 0.42895 Eigenvalues --- 0.51009 0.51797 Eigenvectors required to have negative eigenvalues: R4 D7 R5 D46 D57 1 -0.38065 0.24883 -0.21364 0.18980 0.18710 D37 R17 D52 R3 D25 1 0.18413 -0.17011 -0.16938 0.16875 0.16767 RFO step: Lambda0=5.515061732D-06 Lambda=-4.37559768D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.04055976 RMS(Int)= 0.00355055 Iteration 2 RMS(Cart)= 0.00278553 RMS(Int)= 0.00047279 Iteration 3 RMS(Cart)= 0.00000559 RMS(Int)= 0.00047276 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03435 -0.00042 0.00000 0.00188 0.00165 2.03600 R2 2.02833 0.00097 0.00000 0.00147 0.00117 2.02950 R3 2.62440 0.00166 0.00000 -0.00117 -0.00167 2.62273 R4 3.82706 -0.00186 0.00000 0.01429 0.01438 3.84145 R5 4.62793 -0.00001 0.00000 0.02049 0.02094 4.64887 R6 4.96923 -0.00039 0.00000 0.05260 0.05264 5.02188 R7 5.49158 -0.00087 0.00000 0.24178 0.24077 5.73235 R8 2.03334 0.00038 0.00000 -0.00007 -0.00007 2.03327 R9 2.62375 -0.00176 0.00000 -0.00006 -0.00006 2.62368 R10 5.43694 -0.00304 0.00000 0.03398 0.03432 5.47126 R11 2.03297 -0.00024 0.00000 -0.00014 -0.00014 2.03283 R12 2.02998 0.00040 0.00000 0.00002 0.00002 2.02999 R13 2.03624 -0.00053 0.00000 -0.00043 -0.00030 2.03594 R14 2.03096 -0.00058 0.00000 -0.00091 -0.00091 2.03005 R15 2.62319 0.00230 0.00000 0.00742 0.00824 2.63143 R16 2.03454 0.00017 0.00000 -0.00091 -0.00031 2.03423 R17 2.62330 -0.00023 0.00000 0.00271 0.00271 2.62602 R18 2.03350 0.00004 0.00000 -0.00014 -0.00014 2.03336 R19 2.02900 0.00076 0.00000 0.00206 0.00206 2.03105 A1 1.99472 -0.00085 0.00000 -0.01669 -0.01713 1.97758 A2 2.07561 -0.00018 0.00000 -0.00435 -0.00431 2.07130 A3 2.06879 0.00114 0.00000 0.02698 0.02737 2.09615 A4 1.71136 -0.00051 0.00000 -0.02130 -0.02121 1.69016 A5 1.76394 -0.00082 0.00000 0.00578 0.00530 1.76925 A6 1.20904 -0.00057 0.00000 -0.01012 -0.01022 1.19882 A7 1.64759 0.00042 0.00000 -0.02096 -0.02185 1.62574 A8 2.05331 0.00061 0.00000 0.00342 0.00307 2.05638 A9 2.12112 -0.00364 0.00000 -0.01660 -0.01638 2.10474 A10 1.18114 0.00039 0.00000 0.01014 0.01032 1.19146 A11 2.05517 0.00234 0.00000 0.01433 0.01449 2.06966 A12 2.10911 0.00151 0.00000 0.01950 0.01940 2.12850 A13 1.20893 -0.00495 0.00000 -0.03085 -0.03086 1.17807 A14 2.07630 0.00015 0.00000 0.00721 0.00708 2.08337 A15 2.06256 0.00269 0.00000 0.01535 0.01521 2.07777 A16 1.98803 -0.00093 0.00000 -0.00864 -0.00879 1.97924 A17 1.75688 0.00028 0.00000 0.00908 0.00888 1.76576 A18 1.69150 -0.00010 0.00000 -0.04212 -0.04228 1.64922 A19 1.77542 -0.00073 0.00000 0.02000 0.02009 1.79551 A20 1.44004 0.00033 0.00000 -0.05155 -0.05149 1.38855 A21 2.22336 -0.00092 0.00000 0.01749 0.01706 2.24042 A22 1.99235 -0.00037 0.00000 -0.00466 -0.00464 1.98771 A23 2.05288 0.00089 0.00000 0.00494 0.00465 2.05753 A24 2.08954 -0.00021 0.00000 0.00635 0.00651 2.09606 A25 1.17293 0.00012 0.00000 -0.00297 -0.00357 1.16936 A26 2.11839 0.00164 0.00000 0.07574 0.07545 2.19384 A27 1.19974 -0.00419 0.00000 -0.03797 -0.03838 1.16137 A28 2.04998 0.00038 0.00000 0.02015 0.01971 2.06969 A29 2.12798 -0.00386 0.00000 -0.03079 -0.03163 2.09635 A30 2.04383 0.00313 0.00000 0.02567 0.02616 2.06999 A31 1.27696 -0.00075 0.00000 -0.07353 -0.07275 1.20421 A32 2.05541 0.00353 0.00000 0.03733 0.03674 2.09215 A33 2.06479 0.00170 0.00000 0.01109 0.01050 2.07528 A34 1.98666 -0.00202 0.00000 -0.01679 -0.01748 1.96918 D1 1.42427 0.00005 0.00000 -0.02878 -0.02837 1.39590 D2 -2.27575 0.00061 0.00000 -0.00974 -0.00925 -2.28499 D3 -2.27763 -0.00170 0.00000 -0.00575 -0.00492 -2.28256 D4 1.42005 -0.00181 0.00000 -0.01409 -0.01326 1.40679 D5 -0.45292 -0.00088 0.00000 -0.01642 -0.01477 -0.46769 D6 0.32598 -0.00014 0.00000 -0.03596 -0.03604 0.28994 D7 3.11391 -0.00183 0.00000 -0.02925 -0.02925 3.08466 D8 2.31984 0.00162 0.00000 -0.01034 -0.01036 2.30948 D9 2.88555 -0.00022 0.00000 -0.03050 -0.03058 2.85497 D10 -0.60971 -0.00191 0.00000 -0.02379 -0.02379 -0.63349 D11 -1.40377 0.00154 0.00000 -0.00488 -0.00490 -1.40867 D12 -1.55465 -0.00093 0.00000 -0.04275 -0.04288 -1.59753 D13 1.23327 -0.00262 0.00000 -0.03604 -0.03609 1.19718 D14 0.43921 0.00083 0.00000 -0.01713 -0.01720 0.42201 D15 -0.98580 -0.00049 0.00000 0.04513 0.04519 -0.94061 D16 -3.01471 -0.00014 0.00000 0.05927 0.05930 -2.95540 D17 1.13289 0.00031 0.00000 0.06065 0.06087 1.19376 D18 -3.10256 -0.00130 0.00000 0.02165 0.02149 -3.08107 D19 1.15173 -0.00095 0.00000 0.03580 0.03560 1.18732 D20 -0.98386 -0.00050 0.00000 0.03717 0.03716 -0.94670 D21 -2.12198 -0.00123 0.00000 0.01755 0.01742 -2.10457 D22 -0.06973 0.00024 0.00000 0.02008 0.01899 -0.05074 D23 -3.11245 0.00243 0.00000 -0.01131 -0.01135 -3.12381 D24 0.63522 -0.00060 0.00000 -0.03264 -0.03273 0.60249 D25 -0.32489 0.00040 0.00000 -0.00672 -0.00679 -0.33167 D26 -2.86040 -0.00263 0.00000 -0.02805 -0.02816 -2.88856 D27 -2.32942 0.00108 0.00000 -0.01404 -0.01386 -2.34328 D28 1.41825 -0.00195 0.00000 -0.03537 -0.03523 1.38302 D29 -0.72138 -0.00045 0.00000 0.03117 0.03100 -0.69038 D30 1.18517 -0.00031 0.00000 0.03615 0.03688 1.22206 D31 3.09792 0.00095 0.00000 0.03248 0.03207 3.12999 D32 1.19529 0.00013 0.00000 0.03584 0.03579 1.23108 D33 3.10184 0.00027 0.00000 0.04082 0.04167 -3.13967 D34 -1.26859 0.00153 0.00000 0.03715 0.03686 -1.23173 D35 3.12780 0.00017 0.00000 0.03397 0.03372 -3.12167 D36 -1.24883 0.00030 0.00000 0.03895 0.03961 -1.20922 D37 0.66392 0.00157 0.00000 0.03528 0.03479 0.69871 D38 0.44213 0.00077 0.00000 -0.01482 -0.01495 0.42718 D39 -1.55998 -0.00107 0.00000 -0.09621 -0.09642 -1.65640 D40 1.20151 -0.00141 0.00000 -0.04550 -0.04576 1.15575 D41 0.42897 0.00102 0.00000 -0.03598 -0.03627 0.39269 D42 -1.57314 -0.00082 0.00000 -0.11737 -0.11775 -1.69088 D43 1.18835 -0.00116 0.00000 -0.06667 -0.06708 1.12127 D44 2.34061 0.00100 0.00000 0.01047 0.01046 2.35107 D45 0.33850 -0.00084 0.00000 -0.07092 -0.07101 0.26749 D46 3.09999 -0.00118 0.00000 -0.02022 -0.02034 3.07965 D47 -1.39178 0.00145 0.00000 0.02082 0.02085 -1.37093 D48 2.88930 -0.00040 0.00000 -0.06057 -0.06063 2.82867 D49 -0.63240 -0.00074 0.00000 -0.00986 -0.00996 -0.64236 D50 -0.45600 -0.00074 0.00000 -0.02574 -0.02743 -0.48343 D51 0.91898 0.00028 0.00000 0.01199 0.01131 0.93029 D52 -1.86104 0.00212 0.00000 -0.02379 -0.02585 -1.88689 D53 -2.37136 0.00250 0.00000 -0.00800 -0.00789 -2.37924 D54 1.41027 -0.00193 0.00000 -0.05284 -0.05295 1.35732 D55 -3.12054 0.00307 0.00000 0.00949 0.00965 -3.11089 D56 0.66108 -0.00136 0.00000 -0.03535 -0.03541 0.62568 D57 -0.35779 0.00218 0.00000 0.05895 0.05900 -0.29879 D58 -2.85935 -0.00225 0.00000 0.01410 0.01394 -2.84541 Item Value Threshold Converged? Maximum Force 0.004950 0.000450 NO RMS Force 0.001527 0.000300 NO Maximum Displacement 0.147712 0.001800 NO RMS Displacement 0.041240 0.001200 NO Predicted change in Energy=-1.793859D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011197 1.225562 -0.267289 2 1 0 0.342348 2.211066 0.015415 3 1 0 -0.108273 1.105375 -1.327800 4 6 0 0.389691 0.145172 0.517401 5 1 0 0.758413 0.348397 1.507573 6 6 0 -0.069532 -1.132928 0.228935 7 1 0 0.223010 -1.953551 0.859957 8 1 0 -0.216723 -1.415054 -0.797077 9 6 0 -1.965321 1.375382 0.183521 10 1 0 -2.269434 2.173054 -0.473723 11 1 0 -1.796940 1.687539 1.197537 12 6 0 -2.442249 0.094485 -0.082696 13 1 0 -2.876399 -0.103216 -1.047689 14 6 0 -2.021235 -0.980837 0.690284 15 1 0 -2.370155 -1.973095 0.463404 16 1 0 -1.848040 -0.829668 1.740198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077405 0.000000 3 H 1.073965 1.797175 0.000000 4 C 1.387890 2.126534 2.138861 0.000000 5 H 2.116101 2.422639 3.059983 1.075963 0.000000 6 C 2.411479 3.376023 2.726706 1.388394 2.124790 7 H 3.379690 4.251061 3.775322 2.133018 2.450516 8 H 2.702864 3.757852 2.577982 2.128356 3.061382 9 C 2.032805 2.460074 2.409486 2.677867 3.197895 10 H 2.478232 2.657462 2.557343 3.487919 4.052500 11 H 2.372445 2.499609 3.093192 2.760949 2.901594 12 C 2.707915 3.499074 2.831895 2.895267 3.582968 13 H 3.273054 4.104440 3.033427 3.630227 4.466002 14 C 3.148956 4.028674 3.476258 2.666524 3.187674 15 H 4.054153 5.006553 4.219182 3.479471 4.033305 16 H 3.422095 4.125377 4.022908 2.730016 2.869764 6 7 8 9 10 6 C 0.000000 7 H 1.075728 0.000000 8 H 1.074226 1.796971 0.000000 9 C 3.144470 4.040810 3.435942 0.000000 10 H 4.032718 5.001984 4.146408 1.077375 0.000000 11 H 3.446326 4.177522 4.012687 1.074254 1.803354 12 C 2.689506 3.490938 2.782448 1.392490 2.122079 13 H 3.250935 4.082792 2.976172 2.128896 2.424717 14 C 2.011248 2.451856 2.378456 2.410747 3.370986 15 H 2.460431 2.623383 2.556852 3.384453 4.251929 16 H 2.353503 2.515390 3.072725 2.701711 3.754379 11 12 13 14 15 11 H 0.000000 12 C 2.143185 0.000000 13 H 3.068074 1.076469 0.000000 14 C 2.725407 1.389628 2.126517 0.000000 15 H 3.777270 2.139698 2.456854 1.076009 0.000000 16 H 2.575543 2.128400 3.059015 1.074788 1.791712 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 -1.021833 -1.180048 -0.258219 2 1 0 -1.361776 -2.084911 0.217662 3 1 0 -0.881558 -1.284091 -1.317888 4 6 0 -1.411614 0.040244 0.275819 5 1 0 -1.800027 0.048223 1.279197 6 6 0 -0.942499 1.230117 -0.264339 7 1 0 -1.244287 2.164317 0.175418 8 1 0 -0.774612 1.291665 -1.323578 9 6 0 0.945111 -1.231083 0.252491 10 1 0 1.259052 -2.148313 -0.217475 11 1 0 0.756165 -1.324520 1.305862 12 6 0 1.431510 -0.033814 -0.266152 13 1 0 1.884834 -0.041891 -1.242480 14 6 0 0.999425 1.179048 0.256665 15 1 0 1.356082 2.102194 -0.165700 16 1 0 0.805532 1.250544 1.311398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5973858 4.0100078 2.4600925 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 231.5144778040 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.000467 0.007000 0.011325 Ang= 1.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724622. 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) = -231.618798293 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000572105 0.002364453 0.000704134 2 1 -0.000093350 -0.000782786 -0.000168926 3 1 -0.000743476 -0.002119721 0.000395073 4 6 0.000648119 0.002295878 -0.002581253 5 1 -0.000157494 -0.000910900 0.000095650 6 6 -0.002748357 -0.002723089 -0.002400560 7 1 -0.000086340 0.000404708 0.000923428 8 1 0.001466678 0.000621108 -0.000496052 9 6 -0.003387198 -0.000885545 -0.003523630 10 1 0.000939608 0.000625942 0.001338095 11 1 -0.001510140 -0.001528928 -0.000107532 12 6 0.003488403 0.003522005 0.001882174 13 1 0.001922717 0.000307810 0.000091870 14 6 0.002257717 -0.002565001 0.005785278 15 1 -0.000465350 0.000437129 -0.001914797 16 1 -0.002103643 0.000936935 -0.000022952 ------------------------------------------------------------------- Cartesian Forces: Max 0.005785278 RMS 0.001875443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002967450 RMS 0.000896964 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 --- -0.10600 -0.00183 0.00742 0.01114 0.01410 Eigenvalues --- 0.01519 0.01774 0.01928 0.02028 0.02472 Eigenvalues --- 0.02816 0.02990 0.03229 0.03432 0.04525 Eigenvalues --- 0.05408 0.05656 0.06628 0.06857 0.07502 Eigenvalues --- 0.07729 0.10180 0.11213 0.12227 0.12904 Eigenvalues --- 0.14452 0.14860 0.25556 0.32204 0.33302 Eigenvalues --- 0.36014 0.38322 0.39025 0.39235 0.39818 Eigenvalues --- 0.39870 0.39959 0.40194 0.40429 0.43256 Eigenvalues --- 0.51021 0.51815 Eigenvectors required to have negative eigenvalues: R4 D7 R5 D46 D57 1 -0.38149 0.25127 -0.21245 0.19022 0.18517 D37 D52 R3 R17 D25 1 0.18494 -0.17165 0.17085 -0.17003 0.16858 RFO step: Lambda0=1.215688720D-05 Lambda=-2.02832187D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.677 Iteration 1 RMS(Cart)= 0.04811660 RMS(Int)= 0.00300952 Iteration 2 RMS(Cart)= 0.00250788 RMS(Int)= 0.00072016 Iteration 3 RMS(Cart)= 0.00000411 RMS(Int)= 0.00072015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03600 -0.00091 0.00000 -0.00107 -0.00074 2.03526 R2 2.02950 -0.00036 0.00000 -0.00168 -0.00146 2.02804 R3 2.62273 -0.00090 0.00000 -0.00496 -0.00535 2.61739 R4 3.84145 0.00120 0.00000 0.05728 0.05543 3.89687 R5 4.64887 0.00076 0.00000 0.07163 0.07168 4.72055 R6 5.02188 -0.00033 0.00000 0.09535 0.09608 5.11796 R7 5.73235 -0.00183 0.00000 0.23144 0.23103 5.96337 R8 2.03327 -0.00014 0.00000 0.00056 0.00056 2.03384 R9 2.62368 0.00242 0.00000 0.00009 0.00009 2.62377 R10 5.47126 -0.00171 0.00000 -0.02100 -0.02032 5.45094 R11 2.03283 0.00021 0.00000 -0.00067 -0.00067 2.03216 R12 2.02999 0.00011 0.00000 0.00023 0.00023 2.03023 R13 2.03594 -0.00044 0.00000 0.00228 0.00254 2.03848 R14 2.03005 -0.00078 0.00000 -0.00053 -0.00053 2.02952 R15 2.63143 -0.00269 0.00000 -0.01349 -0.01295 2.61847 R16 2.03423 -0.00009 0.00000 -0.00006 -0.00010 2.03413 R17 2.62602 0.00297 0.00000 0.00546 0.00546 2.63148 R18 2.03336 0.00015 0.00000 -0.00085 -0.00085 2.03251 R19 2.03105 -0.00023 0.00000 -0.00052 -0.00052 2.03053 A1 1.97758 0.00051 0.00000 0.01592 0.01522 1.99281 A2 2.07130 0.00014 0.00000 -0.02749 -0.02815 2.04315 A3 2.09615 -0.00077 0.00000 -0.01449 -0.01416 2.08200 A4 1.69016 0.00013 0.00000 0.01670 0.01620 1.70636 A5 1.76925 -0.00001 0.00000 0.01953 0.01898 1.78822 A6 1.19882 0.00016 0.00000 -0.03260 -0.03370 1.16512 A7 1.62574 -0.00031 0.00000 -0.06380 -0.06375 1.56199 A8 2.05638 -0.00012 0.00000 -0.00452 -0.00467 2.05172 A9 2.10474 -0.00035 0.00000 0.01092 0.01118 2.11591 A10 1.19146 0.00022 0.00000 0.01681 0.01604 1.20750 A11 2.06966 0.00039 0.00000 -0.00984 -0.01005 2.05960 A12 2.12850 -0.00063 0.00000 -0.00645 -0.00695 2.12156 A13 1.17807 -0.00014 0.00000 -0.01291 -0.01182 1.16625 A14 2.08337 -0.00047 0.00000 -0.00991 -0.00992 2.07345 A15 2.07777 -0.00131 0.00000 -0.00395 -0.00397 2.07380 A16 1.97924 0.00120 0.00000 0.00967 0.00965 1.98890 A17 1.76576 -0.00052 0.00000 -0.01973 -0.01950 1.74626 A18 1.64922 0.00085 0.00000 0.01446 0.01385 1.66307 A19 1.79551 -0.00012 0.00000 -0.00811 -0.00833 1.78718 A20 1.38855 0.00112 0.00000 -0.01157 -0.01074 1.37781 A21 2.24042 -0.00046 0.00000 -0.02050 -0.02379 2.21663 A22 1.98771 -0.00005 0.00000 -0.00588 -0.00596 1.98174 A23 2.05753 0.00142 0.00000 0.04020 0.04091 2.09844 A24 2.09606 -0.00154 0.00000 -0.02833 -0.02847 2.06758 A25 1.16936 0.00083 0.00000 0.03967 0.03858 1.20794 A26 2.19384 -0.00117 0.00000 0.01766 0.01762 2.21145 A27 1.16137 0.00110 0.00000 0.01291 0.01334 1.17471 A28 2.06969 -0.00079 0.00000 0.00069 -0.00025 2.06944 A29 2.09635 0.00120 0.00000 0.02217 0.02077 2.11713 A30 2.06999 -0.00022 0.00000 0.00153 0.00056 2.07055 A31 1.20421 0.00076 0.00000 -0.04058 -0.04181 1.16240 A32 2.09215 -0.00202 0.00000 -0.01068 -0.01071 2.08145 A33 2.07528 -0.00115 0.00000 -0.01221 -0.01224 2.06305 A34 1.96918 0.00210 0.00000 0.01792 0.01789 1.98707 D1 1.39590 0.00047 0.00000 0.01208 0.01315 1.40904 D2 -2.28499 0.00000 0.00000 -0.03799 -0.03634 -2.32133 D3 -2.28256 0.00006 0.00000 -0.04880 -0.04849 -2.33105 D4 1.40679 0.00022 0.00000 0.00629 0.00665 1.41344 D5 -0.46769 0.00038 0.00000 -0.02339 -0.02188 -0.48957 D6 0.28994 0.00009 0.00000 -0.01622 -0.01685 0.27309 D7 3.08466 -0.00006 0.00000 -0.02922 -0.03013 3.05453 D8 2.30948 -0.00051 0.00000 -0.01614 -0.01762 2.29187 D9 2.85497 0.00002 0.00000 -0.06070 -0.06011 2.79486 D10 -0.63349 -0.00014 0.00000 -0.07371 -0.07339 -0.70689 D11 -1.40867 -0.00059 0.00000 -0.06063 -0.06088 -1.46955 D12 -1.59753 -0.00011 0.00000 -0.03296 -0.03348 -1.63101 D13 1.19718 -0.00026 0.00000 -0.04597 -0.04676 1.15043 D14 0.42201 -0.00072 0.00000 -0.03289 -0.03424 0.38777 D15 -0.94061 -0.00094 0.00000 0.05539 0.05549 -0.88512 D16 -2.95540 -0.00101 0.00000 0.06134 0.06179 -2.89361 D17 1.19376 0.00037 0.00000 0.08847 0.08936 1.28312 D18 -3.08107 -0.00016 0.00000 0.06012 0.05970 -3.02137 D19 1.18732 -0.00023 0.00000 0.06607 0.06601 1.25333 D20 -0.94670 0.00115 0.00000 0.09320 0.09358 -0.85312 D21 -2.10457 -0.00013 0.00000 0.07882 0.07882 -2.02574 D22 -0.05074 -0.00003 0.00000 0.02992 0.02903 -0.02171 D23 -3.12381 0.00009 0.00000 -0.00451 -0.00429 -3.12810 D24 0.60249 0.00078 0.00000 0.00011 0.00033 0.60281 D25 -0.33167 -0.00016 0.00000 -0.01654 -0.01656 -0.34823 D26 -2.88856 0.00052 0.00000 -0.01191 -0.01194 -2.90050 D27 -2.34328 0.00070 0.00000 -0.00580 -0.00598 -2.34926 D28 1.38302 0.00138 0.00000 -0.00117 -0.00136 1.38166 D29 -0.69038 0.00051 0.00000 0.06110 0.06211 -0.62828 D30 1.22206 0.00026 0.00000 0.08279 0.08338 1.30543 D31 3.12999 0.00090 0.00000 0.08889 0.08903 -3.06416 D32 1.23108 0.00060 0.00000 0.06569 0.06613 1.29720 D33 -3.13967 0.00035 0.00000 0.08737 0.08740 -3.05227 D34 -1.23173 0.00099 0.00000 0.09347 0.09305 -1.13868 D35 -3.12167 0.00113 0.00000 0.04867 0.04967 -3.07200 D36 -1.20922 0.00088 0.00000 0.07035 0.07094 -1.13829 D37 0.69871 0.00152 0.00000 0.07645 0.07659 0.77530 D38 0.42718 -0.00055 0.00000 -0.03912 -0.03974 0.38744 D39 -1.65640 0.00033 0.00000 -0.07467 -0.07528 -1.73168 D40 1.15575 0.00093 0.00000 0.00810 0.00749 1.16325 D41 0.39269 -0.00104 0.00000 -0.09938 -0.09791 0.29479 D42 -1.69088 -0.00015 0.00000 -0.13494 -0.13345 -1.82433 D43 1.12127 0.00044 0.00000 -0.05217 -0.05067 1.07060 D44 2.35107 -0.00063 0.00000 -0.05069 -0.05126 2.29981 D45 0.26749 0.00025 0.00000 -0.08624 -0.08680 0.18069 D46 3.07965 0.00085 0.00000 -0.00347 -0.00403 3.07562 D47 -1.37093 -0.00093 0.00000 -0.04096 -0.04090 -1.41183 D48 2.82867 -0.00005 0.00000 -0.07652 -0.07644 2.75223 D49 -0.64236 0.00055 0.00000 0.00625 0.00633 -0.63602 D50 -0.48343 0.00019 0.00000 -0.03999 -0.03945 -0.52288 D51 0.93029 0.00026 0.00000 0.02003 0.01933 0.94963 D52 -1.88689 -0.00060 0.00000 -0.06543 -0.06508 -1.95197 D53 -2.37924 0.00087 0.00000 0.02438 0.02419 -2.35505 D54 1.35732 0.00213 0.00000 0.02760 0.02741 1.38473 D55 -3.11089 -0.00051 0.00000 -0.03322 -0.03314 3.13915 D56 0.62568 0.00075 0.00000 -0.02999 -0.02993 0.59575 D57 -0.29879 -0.00002 0.00000 0.04941 0.04953 -0.24926 D58 -2.84541 0.00125 0.00000 0.05264 0.05275 -2.79266 Item Value Threshold Converged? Maximum Force 0.002967 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 0.178943 0.001800 NO RMS Displacement 0.048690 0.001200 NO Predicted change in Energy=-9.522467D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026702 1.239840 -0.243543 2 1 0 0.362469 2.200129 0.110107 3 1 0 -0.036037 1.162287 -1.312087 4 6 0 0.401147 0.129937 0.495579 5 1 0 0.770784 0.297182 1.492443 6 6 0 -0.067308 -1.137944 0.178092 7 1 0 0.238635 -1.970546 0.786042 8 1 0 -0.227334 -1.387374 -0.854576 9 6 0 -1.994090 1.372225 0.145402 10 1 0 -2.266472 2.159860 -0.539488 11 1 0 -1.878007 1.706509 1.159403 12 6 0 -2.425464 0.074329 -0.076794 13 1 0 -2.886262 -0.160478 -1.020829 14 6 0 -2.023714 -0.972882 0.748467 15 1 0 -2.380371 -1.967403 0.547103 16 1 0 -1.874320 -0.767988 1.792630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077016 0.000000 3 H 1.073190 1.805148 0.000000 4 C 1.385062 2.106129 2.127095 0.000000 5 H 2.110902 2.387211 3.043805 1.076262 0.000000 6 C 2.416706 3.366312 2.740925 1.388441 2.118845 7 H 3.378097 4.226908 3.780507 2.126689 2.434086 8 H 2.709271 3.761471 2.597438 2.126063 3.056545 9 C 2.062136 2.498008 2.449963 2.720857 3.258030 10 H 2.488506 2.708307 2.562596 3.508296 4.101613 11 H 2.411214 2.522780 3.130063 2.849700 3.018810 12 C 2.720172 3.510915 2.901544 2.884516 3.567655 13 H 3.324217 4.172018 3.155681 3.631927 4.460938 14 C 3.175599 4.021116 3.571511 2.675839 3.158446 15 H 4.087240 5.008239 4.329832 3.484011 3.993969 16 H 3.433840 4.079684 4.092006 2.768819 2.867276 6 7 8 9 10 6 C 0.000000 7 H 1.075375 0.000000 8 H 1.074350 1.802455 0.000000 9 C 3.164570 4.070577 3.425897 0.000000 10 H 4.028244 5.009275 4.103685 1.078719 0.000000 11 H 3.511768 4.259144 4.043878 1.073974 1.800739 12 C 2.663732 3.467480 2.751962 1.385636 2.142148 13 H 3.215486 4.038082 2.933055 2.122556 2.449449 14 C 2.044528 2.472846 2.443058 2.421588 3.395855 15 H 2.484840 2.629884 2.633762 3.385807 4.269421 16 H 2.451304 2.631338 3.178663 2.703371 3.763622 11 12 13 14 15 11 H 0.000000 12 C 2.119411 0.000000 13 H 3.042307 1.076416 0.000000 14 C 2.714634 1.392519 2.129412 0.000000 15 H 3.758313 2.135405 2.445263 1.075558 0.000000 16 H 2.554237 2.123206 3.051008 1.074513 1.801673 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 -1.080494 -1.154800 -0.208568 2 1 0 -1.446836 -2.006491 0.339500 3 1 0 -1.019952 -1.307443 -1.269120 4 6 0 -1.414034 0.098475 0.277691 5 1 0 -1.784639 0.158727 1.286334 6 6 0 -0.904558 1.253766 -0.299809 7 1 0 -1.179562 2.206095 0.117171 8 1 0 -0.740835 1.273304 -1.361431 9 6 0 0.936408 -1.270184 0.205187 10 1 0 1.179041 -2.193748 -0.296603 11 1 0 0.813661 -1.378044 1.266658 12 6 0 1.410260 -0.064143 -0.285643 13 1 0 1.874486 -0.050305 -1.256711 14 6 0 1.047705 1.147064 0.298003 15 1 0 1.436758 2.063731 -0.108426 16 1 0 0.896159 1.173101 1.361456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5745597 3.9553954 2.4391763 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 230.7611159817 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 0.000613 -0.006186 0.016317 Ang= 2.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724622. 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) = -231.617486681 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005222264 0.001128697 0.001666510 2 1 -0.001649708 0.001092326 -0.002499827 3 1 -0.004756038 -0.000146577 -0.000414176 4 6 -0.001559808 0.001187688 0.002596639 5 1 -0.000329274 -0.000997969 0.000258893 6 6 -0.002009535 -0.001461439 0.003806829 7 1 -0.000123287 -0.000662343 0.000105256 8 1 -0.002008551 -0.000171471 0.000485239 9 6 0.002599080 0.000503679 0.001343027 10 1 -0.001385377 -0.003173995 0.000916803 11 1 0.002949138 0.000250340 0.000115496 12 6 -0.008568382 0.001244408 -0.000582559 13 1 0.005100335 -0.001108859 -0.001555825 14 6 0.002772459 0.003294031 -0.005145035 15 1 -0.000186477 0.000105663 -0.000694564 16 1 0.003933162 -0.001084178 -0.000402707 ------------------------------------------------------------------- Cartesian Forces: Max 0.008568382 RMS 0.002496751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004731265 RMS 0.001717657 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10526 -0.00126 0.00768 0.01176 0.01441 Eigenvalues --- 0.01620 0.01828 0.01926 0.02039 0.02559 Eigenvalues --- 0.02803 0.03128 0.03222 0.03419 0.04604 Eigenvalues --- 0.05371 0.05829 0.06689 0.06861 0.07519 Eigenvalues --- 0.08318 0.10217 0.11403 0.12232 0.13119 Eigenvalues --- 0.14581 0.14920 0.25678 0.32110 0.33209 Eigenvalues --- 0.36107 0.38189 0.38828 0.39216 0.39818 Eigenvalues --- 0.39866 0.39960 0.40196 0.40435 0.43688 Eigenvalues --- 0.51074 0.51879 Eigenvectors required to have negative eigenvalues: R4 D7 R5 D46 D57 1 -0.39039 0.25454 -0.22288 0.19267 0.17907 R3 D37 R17 D25 R15 1 0.17535 0.17229 -0.17038 0.17016 0.16246 RFO step: Lambda0=2.364090190D-04 Lambda=-2.98956014D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.584 Iteration 1 RMS(Cart)= 0.03547755 RMS(Int)= 0.00492499 Iteration 2 RMS(Cart)= 0.00364828 RMS(Int)= 0.00045312 Iteration 3 RMS(Cart)= 0.00000933 RMS(Int)= 0.00045303 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03526 -0.00031 0.00000 -0.00142 -0.00149 2.03378 R2 2.02804 0.00098 0.00000 0.00125 0.00129 2.02932 R3 2.61739 0.00288 0.00000 0.00012 0.00002 2.61741 R4 3.89687 -0.00129 0.00000 -0.02469 -0.02538 3.87149 R5 4.72055 -0.00038 0.00000 -0.02834 -0.02807 4.69248 R6 5.11796 0.00043 0.00000 -0.09585 -0.09546 5.02250 R7 5.96337 -0.00205 0.00000 -0.25757 -0.25842 5.70495 R8 2.03384 -0.00003 0.00000 -0.00029 -0.00029 2.03355 R9 2.62377 0.00249 0.00000 0.00001 0.00001 2.62379 R10 5.45094 -0.00352 0.00000 -0.00317 -0.00285 5.44809 R11 2.03216 0.00054 0.00000 0.00021 0.00021 2.03237 R12 2.03023 -0.00013 0.00000 -0.00002 -0.00002 2.03021 R13 2.03848 -0.00243 0.00000 -0.00169 -0.00140 2.03708 R14 2.02952 0.00051 0.00000 0.00038 0.00038 2.02989 R15 2.61847 -0.00010 0.00000 0.00074 0.00142 2.61989 R16 2.03413 -0.00001 0.00000 -0.00130 -0.00108 2.03305 R17 2.63148 -0.00356 0.00000 -0.00052 -0.00052 2.63096 R18 2.03251 0.00009 0.00000 0.00007 0.00007 2.03258 R19 2.03053 -0.00005 0.00000 0.00021 0.00021 2.03074 A1 1.99281 -0.00208 0.00000 0.00236 0.00187 1.99467 A2 2.04315 0.00217 0.00000 0.01187 0.01183 2.05498 A3 2.08200 0.00111 0.00000 -0.00499 -0.00442 2.07758 A4 1.70636 -0.00070 0.00000 -0.00771 -0.00781 1.69855 A5 1.78822 -0.00195 0.00000 -0.00492 -0.00568 1.78254 A6 1.16512 -0.00027 0.00000 0.02478 0.02428 1.18941 A7 1.56199 0.00093 0.00000 0.05362 0.05360 1.61559 A8 2.05172 0.00109 0.00000 0.00206 0.00193 2.05365 A9 2.11591 -0.00064 0.00000 -0.00835 -0.00815 2.10776 A10 1.20750 0.00048 0.00000 -0.01755 -0.01771 1.18979 A11 2.05960 -0.00097 0.00000 0.00562 0.00553 2.06514 A12 2.12156 0.00124 0.00000 0.00778 0.00759 2.12915 A13 1.16625 -0.00276 0.00000 0.00606 0.00637 1.17262 A14 2.07345 0.00028 0.00000 0.00064 0.00064 2.07409 A15 2.07380 0.00125 0.00000 -0.00150 -0.00151 2.07229 A16 1.98890 -0.00067 0.00000 -0.00258 -0.00259 1.98631 A17 1.74626 0.00146 0.00000 -0.00854 -0.00861 1.73765 A18 1.66307 -0.00172 0.00000 0.02090 0.02057 1.68364 A19 1.78718 -0.00014 0.00000 -0.01412 -0.01413 1.77305 A20 1.37781 -0.00090 0.00000 0.04269 0.04316 1.42097 A21 2.21663 0.00008 0.00000 -0.00422 -0.00590 2.21073 A22 1.98174 0.00093 0.00000 -0.00041 -0.00035 1.98140 A23 2.09844 -0.00252 0.00000 0.00204 0.00210 2.10055 A24 2.06758 0.00188 0.00000 0.00009 0.00016 2.06774 A25 1.20794 0.00006 0.00000 -0.01086 -0.01180 1.19614 A26 2.21145 0.00163 0.00000 -0.04322 -0.04322 2.16824 A27 1.17471 -0.00473 0.00000 0.00529 0.00564 1.18035 A28 2.06944 0.00140 0.00000 -0.00492 -0.00515 2.06429 A29 2.11713 -0.00266 0.00000 -0.00621 -0.00680 2.11033 A30 2.07055 0.00061 0.00000 0.00015 -0.00028 2.07028 A31 1.16240 -0.00071 0.00000 0.05409 0.05375 1.21614 A32 2.08145 -0.00175 0.00000 0.00291 0.00291 2.08436 A33 2.06305 0.00363 0.00000 -0.00105 -0.00105 2.06200 A34 1.98707 -0.00044 0.00000 -0.00250 -0.00250 1.98457 D1 1.40904 -0.00030 0.00000 0.00049 0.00141 1.41046 D2 -2.32133 0.00194 0.00000 0.01327 0.01479 -2.30654 D3 -2.33105 0.00016 0.00000 0.01862 0.01974 -2.31131 D4 1.41344 -0.00249 0.00000 -0.00065 0.00024 1.41369 D5 -0.48957 -0.00008 0.00000 0.01185 0.01341 -0.47616 D6 0.27309 -0.00028 0.00000 0.02552 0.02542 0.29851 D7 3.05453 -0.00209 0.00000 0.02470 0.02452 3.07904 D8 2.29187 0.00114 0.00000 0.02710 0.02680 2.31867 D9 2.79486 0.00101 0.00000 0.04193 0.04199 2.83685 D10 -0.70689 -0.00080 0.00000 0.04110 0.04108 -0.66580 D11 -1.46955 0.00243 0.00000 0.04350 0.04337 -1.42618 D12 -1.63101 -0.00067 0.00000 0.02741 0.02719 -1.60382 D13 1.15043 -0.00248 0.00000 0.02658 0.02628 1.17671 D14 0.38777 0.00075 0.00000 0.02899 0.02857 0.41633 D15 -0.88512 0.00100 0.00000 -0.07238 -0.07216 -0.95728 D16 -2.89361 0.00019 0.00000 -0.07537 -0.07504 -2.96865 D17 1.28312 -0.00122 0.00000 -0.07860 -0.07807 1.20505 D18 -3.02137 0.00065 0.00000 -0.06288 -0.06313 -3.08450 D19 1.25333 -0.00016 0.00000 -0.06587 -0.06601 1.18732 D20 -0.85312 -0.00157 0.00000 -0.06910 -0.06905 -0.92217 D21 -2.02574 -0.00168 0.00000 -0.06283 -0.06317 -2.08892 D22 -0.02171 0.00030 0.00000 -0.01781 -0.01876 -0.04047 D23 -3.12810 0.00127 0.00000 0.01326 0.01333 -3.11477 D24 0.60281 -0.00008 0.00000 0.02035 0.02041 0.62323 D25 -0.34823 -0.00013 0.00000 0.01170 0.01167 -0.33656 D26 -2.90050 -0.00149 0.00000 0.01879 0.01876 -2.88174 D27 -2.34926 -0.00071 0.00000 0.00164 0.00161 -2.34765 D28 1.38166 -0.00206 0.00000 0.00873 0.00870 1.39035 D29 -0.62828 -0.00141 0.00000 -0.05053 -0.05046 -0.67874 D30 1.30543 0.00018 0.00000 -0.05847 -0.05783 1.24761 D31 -3.06416 -0.00238 0.00000 -0.04719 -0.04685 -3.11101 D32 1.29720 -0.00009 0.00000 -0.05850 -0.05875 1.23845 D33 -3.05227 0.00150 0.00000 -0.06644 -0.06612 -3.11839 D34 -1.13868 -0.00106 0.00000 -0.05516 -0.05514 -1.19382 D35 -3.07200 -0.00293 0.00000 -0.05057 -0.05063 -3.12263 D36 -1.13829 -0.00134 0.00000 -0.05851 -0.05799 -1.19628 D37 0.77530 -0.00389 0.00000 -0.04723 -0.04702 0.72829 D38 0.38744 0.00144 0.00000 0.02700 0.02649 0.41393 D39 -1.73168 -0.00029 0.00000 0.08031 0.08004 -1.65165 D40 1.16325 -0.00320 0.00000 0.02931 0.02892 1.19216 D41 0.29479 0.00326 0.00000 0.06822 0.06799 0.36278 D42 -1.82433 0.00153 0.00000 0.12153 0.12153 -1.70280 D43 1.07060 -0.00138 0.00000 0.07052 0.07042 1.14101 D44 2.29981 0.00204 0.00000 0.00749 0.00700 2.30681 D45 0.18069 0.00031 0.00000 0.06080 0.06054 0.24123 D46 3.07562 -0.00260 0.00000 0.00980 0.00942 3.08504 D47 -1.41183 0.00291 0.00000 0.01066 0.01056 -1.40127 D48 2.75223 0.00118 0.00000 0.06397 0.06411 2.81634 D49 -0.63602 -0.00173 0.00000 0.01296 0.01299 -0.62303 D50 -0.52288 -0.00136 0.00000 0.03244 0.03175 -0.49113 D51 0.94963 0.00046 0.00000 -0.00594 -0.00702 0.94260 D52 -1.95197 0.00377 0.00000 0.04458 0.04382 -1.90815 D53 -2.35505 -0.00068 0.00000 0.01085 0.01063 -2.34442 D54 1.38473 -0.00311 0.00000 0.01284 0.01263 1.39736 D55 3.13915 0.00207 0.00000 0.01486 0.01508 -3.12895 D56 0.59575 -0.00036 0.00000 0.01685 0.01707 0.61282 D57 -0.24926 -0.00074 0.00000 -0.03688 -0.03688 -0.28614 D58 -2.79266 -0.00317 0.00000 -0.03488 -0.03489 -2.82755 Item Value Threshold Converged? Maximum Force 0.004731 0.000450 NO RMS Force 0.001718 0.000300 NO Maximum Displacement 0.141426 0.001800 NO RMS Displacement 0.036538 0.001200 NO Predicted change in Energy=-1.481346D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010172 1.228249 -0.267066 2 1 0 0.353832 2.202292 0.035268 3 1 0 -0.096120 1.107284 -1.328795 4 6 0 0.399511 0.141113 0.497774 5 1 0 0.775177 0.335257 1.487316 6 6 0 -0.067165 -1.134222 0.208775 7 1 0 0.235308 -1.952234 0.838087 8 1 0 -0.214958 -1.409494 -0.819130 9 6 0 -1.983710 1.376992 0.179596 10 1 0 -2.254153 2.188297 -0.476668 11 1 0 -1.856318 1.677556 1.202963 12 6 0 -2.424335 0.088561 -0.080898 13 1 0 -2.839523 -0.121718 -1.050867 14 6 0 -2.027666 -0.978705 0.720310 15 1 0 -2.374584 -1.970290 0.489426 16 1 0 -1.895110 -0.801256 1.771859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076229 0.000000 3 H 1.073871 1.806147 0.000000 4 C 1.385074 2.112926 2.124969 0.000000 5 H 2.111995 2.402456 3.047240 1.076109 0.000000 6 C 2.411156 3.367442 2.718329 1.388448 2.122163 7 H 3.374540 4.233043 3.763758 2.127176 2.438355 8 H 2.704282 3.754799 2.570614 2.125133 3.056831 9 C 2.048706 2.483153 2.431251 2.703401 3.225957 10 H 2.468358 2.657792 2.559651 3.490334 4.058057 11 H 2.417984 2.554138 3.135810 2.818991 2.967724 12 C 2.694507 3.492787 2.831188 2.883007 3.571698 13 H 3.249233 4.096123 3.018932 3.599821 4.440412 14 C 3.162015 4.032314 3.504434 2.682295 3.189157 15 H 4.060786 5.006091 4.238961 3.486215 4.028935 16 H 3.450537 4.134584 4.061151 2.788663 2.916001 6 7 8 9 10 6 C 0.000000 7 H 1.075485 0.000000 8 H 1.074340 1.801020 0.000000 9 C 3.159144 4.054800 3.448252 0.000000 10 H 4.036320 5.006994 4.149662 1.077978 0.000000 11 H 3.477869 4.205165 4.038911 1.074173 1.800080 12 C 2.671209 3.476072 2.769567 1.386385 2.143475 13 H 3.209023 4.046421 2.932646 2.119573 2.451230 14 C 2.032097 2.466310 2.416892 2.417357 3.393222 15 H 2.470213 2.633140 2.586657 3.384239 4.271028 16 H 2.428061 2.595258 3.147394 2.699614 3.757953 11 12 13 14 15 11 H 0.000000 12 C 2.120342 0.000000 13 H 3.046938 1.075844 0.000000 14 C 2.705187 1.392242 2.128523 0.000000 15 H 3.752934 2.136963 2.450692 1.075592 0.000000 16 H 2.543552 2.122395 3.053108 1.074622 1.800324 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 -1.026673 -1.181109 -0.238492 2 1 0 -1.373540 -2.069289 0.260596 3 1 0 -0.916354 -1.286318 -1.301487 4 6 0 -1.416333 0.043123 0.279051 5 1 0 -1.795928 0.061983 1.285809 6 6 0 -0.945836 1.228487 -0.269887 7 1 0 -1.248741 2.160989 0.172104 8 1 0 -0.793798 1.281190 -1.332108 9 6 0 0.965282 -1.235370 0.237289 10 1 0 1.236267 -2.166938 -0.232588 11 1 0 0.833604 -1.313782 1.300473 12 6 0 1.409655 -0.031171 -0.286639 13 1 0 1.828738 -0.030196 -1.277501 14 6 0 1.012494 1.181296 0.270608 15 1 0 1.362403 2.101649 -0.162305 16 1 0 0.875823 1.229179 1.335428 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5845067 3.9866236 2.4533244 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 231.2025972035 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 -0.000458 0.000513 -0.016021 Ang= -1.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.618730930 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004528062 0.001114405 0.001101153 2 1 -0.001226763 0.001056962 -0.001762139 3 1 -0.003039094 0.000428605 0.000123338 4 6 -0.001465557 0.001778223 0.002251249 5 1 -0.000055660 -0.001054660 0.000190552 6 6 -0.002282346 -0.002414780 0.002013334 7 1 -0.000095202 -0.000568394 0.000163422 8 1 -0.001120698 -0.000119754 0.000172244 9 6 0.001311724 -0.000075102 0.000749666 10 1 -0.001510011 -0.002851471 0.000298990 11 1 0.002528131 0.000187937 -0.000018585 12 6 -0.005161076 0.001460640 -0.001241596 13 1 0.002603045 -0.001010738 -0.000856686 14 6 0.002760280 0.002610265 -0.002169271 15 1 -0.000312447 0.000227740 -0.000869522 16 1 0.002537612 -0.000769879 -0.000146151 ------------------------------------------------------------------- Cartesian Forces: Max 0.005161076 RMS 0.001776928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003675459 RMS 0.001281989 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 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10479 0.00358 0.00646 0.01185 0.01440 Eigenvalues --- 0.01599 0.01924 0.01956 0.02030 0.02632 Eigenvalues --- 0.02760 0.03188 0.03218 0.03473 0.04499 Eigenvalues --- 0.05411 0.06113 0.06722 0.06928 0.07540 Eigenvalues --- 0.08779 0.10198 0.11578 0.12247 0.13237 Eigenvalues --- 0.14781 0.15170 0.25924 0.32298 0.33317 Eigenvalues --- 0.36357 0.38384 0.39049 0.39241 0.39823 Eigenvalues --- 0.39871 0.39963 0.40199 0.40441 0.44259 Eigenvalues --- 0.51143 0.52253 Eigenvectors required to have negative eigenvalues: R4 D7 R5 D46 D57 1 -0.39483 0.25261 -0.23479 0.19139 0.17812 R3 D25 R17 D37 R15 1 0.17324 0.17071 -0.17040 0.16835 0.16268 RFO step: Lambda0=1.301055166D-04 Lambda=-1.28848128D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02046744 RMS(Int)= 0.00044754 Iteration 2 RMS(Cart)= 0.00036472 RMS(Int)= 0.00019383 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00019383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03378 -0.00012 0.00000 0.00048 0.00063 2.03440 R2 2.02932 0.00031 0.00000 0.00054 0.00064 2.02997 R3 2.61741 0.00243 0.00000 0.00786 0.00765 2.62505 R4 3.87149 -0.00091 0.00000 -0.03371 -0.03397 3.83752 R5 4.69248 -0.00020 0.00000 -0.04490 -0.04503 4.64745 R6 5.02250 0.00060 0.00000 -0.04197 -0.04176 4.98074 R7 5.70495 -0.00107 0.00000 -0.14696 -0.14709 5.55787 R8 2.03355 -0.00003 0.00000 -0.00052 -0.00052 2.03303 R9 2.62379 0.00354 0.00000 0.00337 0.00337 2.62716 R10 5.44809 -0.00293 0.00000 -0.00335 -0.00308 5.44501 R11 2.03237 0.00050 0.00000 0.00076 0.00076 2.03313 R12 2.03021 0.00002 0.00000 -0.00008 -0.00008 2.03012 R13 2.03708 -0.00192 0.00000 -0.00538 -0.00529 2.03179 R14 2.02989 0.00033 0.00000 -0.00045 -0.00045 2.02944 R15 2.61989 -0.00082 0.00000 0.00268 0.00263 2.62252 R16 2.03305 0.00012 0.00000 0.00096 0.00089 2.03394 R17 2.63096 -0.00200 0.00000 -0.00478 -0.00478 2.62617 R18 2.03258 0.00008 0.00000 0.00060 0.00060 2.03318 R19 2.03074 0.00004 0.00000 -0.00070 -0.00070 2.03004 A1 1.99467 -0.00171 0.00000 -0.01295 -0.01327 1.98141 A2 2.05498 0.00198 0.00000 0.03344 0.03323 2.08821 A3 2.07758 0.00067 0.00000 0.00092 0.00065 2.07824 A4 1.69855 -0.00048 0.00000 -0.02216 -0.02232 1.67623 A5 1.78254 -0.00163 0.00000 -0.00755 -0.00753 1.77501 A6 1.18941 -0.00030 0.00000 0.01910 0.01885 1.20825 A7 1.61559 0.00063 0.00000 0.04283 0.04308 1.65867 A8 2.05365 0.00078 0.00000 0.01039 0.01030 2.06395 A9 2.10776 -0.00053 0.00000 -0.00700 -0.00691 2.10086 A10 1.18979 0.00040 0.00000 -0.00637 -0.00650 1.18328 A11 2.06514 -0.00060 0.00000 0.00048 0.00040 2.06554 A12 2.12915 0.00081 0.00000 0.01071 0.01060 2.13975 A13 1.17262 -0.00195 0.00000 0.00240 0.00263 1.17525 A14 2.07409 0.00029 0.00000 0.00363 0.00362 2.07770 A15 2.07229 0.00066 0.00000 0.00108 0.00107 2.07336 A16 1.98631 -0.00043 0.00000 0.00066 0.00064 1.98695 A17 1.73765 0.00112 0.00000 0.02037 0.02050 1.75815 A18 1.68364 -0.00146 0.00000 -0.00637 -0.00655 1.67709 A19 1.77305 0.00004 0.00000 0.00447 0.00452 1.77757 A20 1.42097 -0.00080 0.00000 0.00943 0.00973 1.43071 A21 2.21073 0.00012 0.00000 0.01292 0.01210 2.22283 A22 1.98140 0.00090 0.00000 0.00863 0.00852 1.98992 A23 2.10055 -0.00207 0.00000 -0.02615 -0.02605 2.07450 A24 2.06774 0.00137 0.00000 0.00810 0.00804 2.07578 A25 1.19614 0.00014 0.00000 -0.01382 -0.01400 1.18214 A26 2.16824 0.00137 0.00000 -0.01778 -0.01767 2.15056 A27 1.18035 -0.00368 0.00000 -0.00310 -0.00313 1.17722 A28 2.06429 0.00101 0.00000 0.00136 0.00094 2.06523 A29 2.11033 -0.00217 0.00000 -0.00921 -0.00934 2.10099 A30 2.07028 0.00063 0.00000 -0.00205 -0.00218 2.06809 A31 1.21614 -0.00075 0.00000 0.02214 0.02178 1.23792 A32 2.08436 -0.00189 0.00000 -0.00983 -0.00983 2.07453 A33 2.06200 0.00276 0.00000 0.01103 0.01103 2.07302 A34 1.98457 -0.00003 0.00000 0.00235 0.00235 1.98691 D1 1.41046 -0.00020 0.00000 -0.02197 -0.02156 1.38890 D2 -2.30654 0.00154 0.00000 0.01317 0.01362 -2.29292 D3 -2.31131 0.00030 0.00000 0.03051 0.03012 -2.28119 D4 1.41369 -0.00191 0.00000 -0.01652 -0.01640 1.39728 D5 -0.47616 0.00010 0.00000 0.00605 0.00615 -0.47001 D6 0.29851 -0.00033 0.00000 0.00238 0.00210 0.30062 D7 3.07904 -0.00152 0.00000 0.01445 0.01414 3.09318 D8 2.31867 0.00060 0.00000 0.01018 0.00974 2.32841 D9 2.83685 0.00074 0.00000 0.03532 0.03543 2.87228 D10 -0.66580 -0.00046 0.00000 0.04740 0.04747 -0.61834 D11 -1.42618 0.00167 0.00000 0.04312 0.04307 -1.38311 D12 -1.60382 -0.00062 0.00000 0.00418 0.00414 -1.59968 D13 1.17671 -0.00181 0.00000 0.01625 0.01617 1.19288 D14 0.41633 0.00031 0.00000 0.01197 0.01177 0.42811 D15 -0.95728 0.00104 0.00000 -0.02067 -0.02070 -0.97798 D16 -2.96865 0.00024 0.00000 -0.03224 -0.03215 -3.00080 D17 1.20505 -0.00077 0.00000 -0.03995 -0.03974 1.16531 D18 -3.08450 0.00096 0.00000 -0.01212 -0.01224 -3.09673 D19 1.18732 0.00015 0.00000 -0.02369 -0.02368 1.16363 D20 -0.92217 -0.00085 0.00000 -0.03140 -0.03127 -0.95344 D21 -2.08892 -0.00113 0.00000 -0.04618 -0.04605 -2.13496 D22 -0.04047 0.00018 0.00000 -0.00290 -0.00307 -0.04354 D23 -3.11477 0.00083 0.00000 0.00707 0.00712 -3.10765 D24 0.62323 0.00004 0.00000 -0.00276 -0.00272 0.62051 D25 -0.33656 -0.00010 0.00000 0.02120 0.02116 -0.31540 D26 -2.88174 -0.00089 0.00000 0.01137 0.01132 -2.87042 D27 -2.34765 -0.00038 0.00000 0.00797 0.00796 -2.33969 D28 1.39035 -0.00117 0.00000 -0.00186 -0.00187 1.38848 D29 -0.67874 -0.00087 0.00000 -0.01968 -0.01941 -0.69815 D30 1.24761 0.00023 0.00000 -0.02306 -0.02295 1.22466 D31 -3.11101 -0.00137 0.00000 -0.02402 -0.02392 -3.13493 D32 1.23845 0.00011 0.00000 -0.01272 -0.01259 1.22586 D33 -3.11839 0.00120 0.00000 -0.01610 -0.01613 -3.13451 D34 -1.19382 -0.00039 0.00000 -0.01705 -0.01710 -1.21092 D35 -3.12263 -0.00178 0.00000 -0.01327 -0.01302 -3.13564 D36 -1.19628 -0.00069 0.00000 -0.01665 -0.01655 -1.21283 D37 0.72829 -0.00228 0.00000 -0.01760 -0.01752 0.71076 D38 0.41393 0.00106 0.00000 0.01515 0.01508 0.42901 D39 -1.65165 -0.00041 0.00000 0.04126 0.04111 -1.61054 D40 1.19216 -0.00229 0.00000 0.00347 0.00329 1.19545 D41 0.36278 0.00242 0.00000 0.04669 0.04718 0.40996 D42 -1.70280 0.00096 0.00000 0.07280 0.07321 -1.62959 D43 1.14101 -0.00092 0.00000 0.03502 0.03539 1.17640 D44 2.30681 0.00161 0.00000 0.03250 0.03238 2.33919 D45 0.24123 0.00015 0.00000 0.05862 0.05842 0.29965 D46 3.08504 -0.00174 0.00000 0.02083 0.02059 3.10564 D47 -1.40127 0.00230 0.00000 0.01718 0.01729 -1.38397 D48 2.81634 0.00083 0.00000 0.04330 0.04333 2.85967 D49 -0.62303 -0.00105 0.00000 0.00551 0.00551 -0.61753 D50 -0.49113 -0.00105 0.00000 0.00887 0.00882 -0.48231 D51 0.94260 0.00037 0.00000 -0.01611 -0.01640 0.92620 D52 -1.90815 0.00270 0.00000 0.02206 0.02195 -1.88620 D53 -2.34442 -0.00047 0.00000 0.00006 -0.00004 -2.34446 D54 1.39736 -0.00197 0.00000 -0.00710 -0.00721 1.39015 D55 -3.12895 0.00136 0.00000 0.01603 0.01609 -3.11286 D56 0.61282 -0.00014 0.00000 0.00887 0.00893 0.62175 D57 -0.28614 -0.00047 0.00000 -0.02132 -0.02127 -0.30741 D58 -2.82755 -0.00197 0.00000 -0.02848 -0.02844 -2.85599 Item Value Threshold Converged? Maximum Force 0.003675 0.000450 NO RMS Force 0.001282 0.000300 NO Maximum Displacement 0.090909 0.001800 NO RMS Displacement 0.020432 0.001200 NO Predicted change in Energy=-6.242847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005106 1.225728 -0.270899 2 1 0 0.336271 2.217048 -0.012839 3 1 0 -0.137541 1.082358 -1.325901 4 6 0 0.395836 0.145636 0.510371 5 1 0 0.776977 0.342190 1.497039 6 6 0 -0.069327 -1.133017 0.225038 7 1 0 0.221661 -1.949107 0.862888 8 1 0 -0.212907 -1.414258 -0.801801 9 6 0 -1.966182 1.377535 0.192603 10 1 0 -2.262172 2.184598 -0.453190 11 1 0 -1.820513 1.667818 1.216249 12 6 0 -2.423251 0.096604 -0.083497 13 1 0 -2.815593 -0.105135 -1.065244 14 6 0 -2.025988 -0.976530 0.705085 15 1 0 -2.373684 -1.963018 0.453018 16 1 0 -1.888338 -0.820765 1.759031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076560 0.000000 3 H 1.074212 1.798930 0.000000 4 C 1.389119 2.137298 2.129280 0.000000 5 H 2.121799 2.447253 3.058298 1.075833 0.000000 6 C 2.411467 3.382903 2.705171 1.390232 2.123783 7 H 3.378158 4.258742 3.756276 2.131327 2.441427 8 H 2.701650 3.756387 2.552147 2.127353 3.057719 9 C 2.030727 2.459325 2.395185 2.682850 3.209115 10 H 2.468443 2.635692 2.547669 3.485804 4.053923 11 H 2.395817 2.542446 3.104462 2.779839 2.929691 12 C 2.684577 3.480839 2.782041 2.881378 3.577691 13 H 3.218465 4.053929 2.941096 3.585907 4.435308 14 C 3.150846 4.036660 3.454006 2.676267 3.197316 15 H 4.043611 5.003381 4.176027 3.481372 4.041117 16 H 3.448750 4.161336 4.025416 2.776785 2.919762 6 7 8 9 10 6 C 0.000000 7 H 1.075886 0.000000 8 H 1.074295 1.801695 0.000000 9 C 3.146742 4.037634 3.443389 0.000000 10 H 4.034245 4.998901 4.156054 1.075179 0.000000 11 H 3.448743 4.168631 4.019467 1.073935 1.802541 12 C 2.673597 3.475075 2.772055 1.387778 2.126579 13 H 3.203646 4.042628 2.925266 2.121789 2.433878 14 C 2.020756 2.454126 2.397828 2.409946 3.374925 15 H 2.459865 2.627547 2.558254 3.375377 4.246924 16 H 2.399882 2.555059 3.117237 2.700423 3.750451 11 12 13 14 15 11 H 0.000000 12 C 2.126346 0.000000 13 H 3.055938 1.076317 0.000000 14 C 2.701127 1.389712 2.125294 0.000000 15 H 3.751198 2.128932 2.439699 1.075912 0.000000 16 H 2.547991 2.126643 3.057525 1.074250 1.801658 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 -1.001987 -1.192679 -0.252818 2 1 0 -1.326413 -2.111972 0.203942 3 1 0 -0.846757 -1.271975 -1.312793 4 6 0 -1.414124 0.022169 0.280041 5 1 0 -1.806361 0.032084 1.281774 6 6 0 -0.958293 1.218373 -0.262231 7 1 0 -1.266090 2.146308 0.186910 8 1 0 -0.803914 1.279790 -1.323601 9 6 0 0.964392 -1.218656 0.253671 10 1 0 1.277204 -2.139367 -0.205075 11 1 0 0.808059 -1.289608 1.313795 12 6 0 1.411984 -0.018391 -0.280141 13 1 0 1.815302 -0.022061 -1.278028 14 6 0 0.993289 1.191105 0.261256 15 1 0 1.334212 2.107142 -0.188450 16 1 0 0.843194 1.258125 1.322855 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931297 4.0203798 2.4687498 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 231.6423010603 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000020 0.002561 -0.006429 Ang= 0.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.619285164 A.U. after 11 cycles NFock= 11 Conv=0.77D-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 0.000188803 -0.000200445 -0.000023852 2 1 0.000617253 -0.000976378 0.000673872 3 1 0.000002664 -0.000552590 0.000091802 4 6 0.000132923 0.002278972 -0.001331532 5 1 -0.000268118 -0.000141161 0.000036339 6 6 -0.001661929 -0.000340248 0.001099144 7 1 0.000334504 -0.000022723 -0.000063545 8 1 -0.000126435 -0.000068335 0.000100804 9 6 -0.001469859 -0.000808504 -0.000131008 10 1 0.000308145 0.000760593 -0.000187751 11 1 0.000214039 0.000126220 -0.000001268 12 6 -0.000949292 0.001567920 0.000556729 13 1 0.000877284 -0.000238101 0.000250587 14 6 0.001197508 -0.001036069 -0.001143154 15 1 0.000124281 -0.000236947 0.000139469 16 1 0.000478229 -0.000112204 -0.000066638 ------------------------------------------------------------------- Cartesian Forces: Max 0.002278972 RMS 0.000733153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001378619 RMS 0.000388636 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 9 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10417 0.00077 0.00677 0.01269 0.01536 Eigenvalues --- 0.01667 0.01924 0.01995 0.02034 0.02551 Eigenvalues --- 0.02751 0.03210 0.03251 0.03492 0.04566 Eigenvalues --- 0.05495 0.06125 0.06715 0.07011 0.07647 Eigenvalues --- 0.08757 0.10280 0.11597 0.12254 0.13310 Eigenvalues --- 0.14799 0.15183 0.25747 0.32329 0.33377 Eigenvalues --- 0.36332 0.38437 0.39145 0.39287 0.39823 Eigenvalues --- 0.39875 0.39964 0.40199 0.40443 0.44330 Eigenvalues --- 0.51128 0.52250 Eigenvectors required to have negative eigenvalues: R4 D7 R5 D46 D57 1 0.39240 -0.25421 0.23444 -0.17441 -0.17091 R3 R17 R15 D6 D13 1 -0.17008 0.16922 -0.16426 -0.16016 -0.15919 RFO step: Lambda0=4.901054428D-05 Lambda=-3.92185588D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.904 Iteration 1 RMS(Cart)= 0.03337576 RMS(Int)= 0.00501252 Iteration 2 RMS(Cart)= 0.00372074 RMS(Int)= 0.00054614 Iteration 3 RMS(Cart)= 0.00001050 RMS(Int)= 0.00054604 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03440 -0.00073 0.00000 -0.00504 -0.00503 2.02937 R2 2.02997 -0.00005 0.00000 0.00022 0.00009 2.03006 R3 2.62505 -0.00138 0.00000 -0.00125 -0.00152 2.62353 R4 3.83752 0.00014 0.00000 -0.05062 -0.05084 3.78668 R5 4.64745 0.00018 0.00000 0.02602 0.02589 4.67334 R6 4.98074 0.00036 0.00000 -0.03820 -0.03779 4.94294 R7 5.55787 -0.00034 0.00000 -0.25881 -0.25996 5.29790 R8 2.03303 -0.00009 0.00000 0.00001 0.00001 2.03304 R9 2.62716 0.00065 0.00000 -0.00037 -0.00037 2.62679 R10 5.44501 -0.00126 0.00000 -0.00953 -0.00885 5.43617 R11 2.03313 0.00007 0.00000 0.00065 0.00065 2.03378 R12 2.03012 -0.00006 0.00000 -0.00043 -0.00043 2.02970 R13 2.03179 0.00053 0.00000 0.00568 0.00617 2.03797 R14 2.02944 0.00006 0.00000 0.00140 0.00140 2.03084 R15 2.62252 -0.00001 0.00000 0.00758 0.00801 2.63053 R16 2.03394 -0.00039 0.00000 -0.00354 -0.00322 2.03073 R17 2.62617 0.00098 0.00000 -0.00055 -0.00055 2.62563 R18 2.03318 0.00014 0.00000 0.00036 0.00036 2.03354 R19 2.03004 -0.00002 0.00000 0.00017 0.00017 2.03020 A1 1.98141 0.00036 0.00000 0.02251 0.02062 2.00203 A2 2.08821 -0.00049 0.00000 -0.04239 -0.04268 2.04553 A3 2.07824 0.00008 0.00000 -0.01067 -0.01036 2.06788 A4 1.67623 0.00006 0.00000 0.00835 0.00823 1.68445 A5 1.77501 -0.00021 0.00000 0.00585 0.00537 1.78039 A6 1.20825 -0.00003 0.00000 -0.02632 -0.02648 1.18178 A7 1.65867 -0.00003 0.00000 0.03435 0.03436 1.69303 A8 2.06395 0.00014 0.00000 -0.00141 -0.00159 2.06236 A9 2.10086 -0.00004 0.00000 0.00724 0.00750 2.10836 A10 1.18328 0.00032 0.00000 -0.02284 -0.02294 1.16035 A11 2.06554 -0.00024 0.00000 -0.00885 -0.00901 2.05653 A12 2.13975 0.00008 0.00000 0.00810 0.00801 2.14776 A13 1.17525 -0.00069 0.00000 0.01545 0.01589 1.19114 A14 2.07770 -0.00028 0.00000 -0.00567 -0.00568 2.07202 A15 2.07336 0.00024 0.00000 0.00382 0.00381 2.07717 A16 1.98695 -0.00002 0.00000 -0.00219 -0.00220 1.98475 A17 1.75815 -0.00012 0.00000 -0.02814 -0.02797 1.73018 A18 1.67709 -0.00015 0.00000 0.01808 0.01783 1.69492 A19 1.77757 -0.00027 0.00000 -0.01520 -0.01513 1.76244 A20 1.43071 -0.00016 0.00000 0.02978 0.02984 1.46055 A21 2.22283 -0.00049 0.00000 -0.02237 -0.02299 2.19983 A22 1.98992 -0.00028 0.00000 -0.00671 -0.00646 1.98346 A23 2.07450 0.00039 0.00000 0.01899 0.01830 2.09280 A24 2.07578 0.00018 0.00000 0.00167 0.00189 2.07768 A25 1.18214 -0.00004 0.00000 -0.00980 -0.01053 1.17161 A26 2.15056 0.00006 0.00000 -0.06290 -0.06293 2.08764 A27 1.17722 -0.00049 0.00000 0.01297 0.01325 1.19047 A28 2.06523 0.00033 0.00000 -0.00714 -0.00803 2.05720 A29 2.10099 -0.00021 0.00000 -0.00562 -0.00615 2.09484 A30 2.06809 -0.00029 0.00000 -0.00474 -0.00499 2.06310 A31 1.23792 -0.00008 0.00000 0.06276 0.06293 1.30085 A32 2.07453 0.00030 0.00000 0.01292 0.01273 2.08725 A33 2.07302 0.00023 0.00000 0.00648 0.00629 2.07931 A34 1.98691 -0.00027 0.00000 -0.00168 -0.00190 1.98501 D1 1.38890 0.00022 0.00000 0.03443 0.03641 1.42531 D2 -2.29292 0.00016 0.00000 -0.02319 -0.02104 -2.31396 D3 -2.28119 -0.00053 0.00000 -0.05276 -0.05292 -2.33410 D4 1.39728 -0.00029 0.00000 0.01525 0.01598 1.41326 D5 -0.47001 -0.00010 0.00000 0.00622 0.00761 -0.46241 D6 0.30062 -0.00004 0.00000 0.06671 0.06627 0.36689 D7 3.09318 -0.00055 0.00000 0.05526 0.05466 -3.13534 D8 2.32841 0.00015 0.00000 0.06721 0.06689 2.39529 D9 2.87228 -0.00003 0.00000 0.01523 0.01552 2.88780 D10 -0.61834 -0.00053 0.00000 0.00378 0.00391 -0.61443 D11 -1.38311 0.00016 0.00000 0.01572 0.01613 -1.36698 D12 -1.59968 -0.00005 0.00000 0.02514 0.02501 -1.57468 D13 1.19288 -0.00056 0.00000 0.01369 0.01340 1.20628 D14 0.42811 0.00014 0.00000 0.02563 0.02562 0.45373 D15 -0.97798 -0.00043 0.00000 -0.06678 -0.06673 -1.04471 D16 -3.00080 -0.00008 0.00000 -0.05862 -0.05854 -3.05934 D17 1.16531 -0.00015 0.00000 -0.06215 -0.06209 1.10322 D18 -3.09673 -0.00049 0.00000 -0.05959 -0.05975 3.12670 D19 1.16363 -0.00013 0.00000 -0.05143 -0.05156 1.11207 D20 -0.95344 -0.00021 0.00000 -0.05496 -0.05512 -1.00856 D21 -2.13496 0.00005 0.00000 -0.01943 -0.02030 -2.15526 D22 -0.04354 0.00016 0.00000 -0.00870 -0.00952 -0.05306 D23 -3.10765 0.00006 0.00000 0.01647 0.01653 -3.09112 D24 0.62051 0.00018 0.00000 0.02458 0.02463 0.64514 D25 -0.31540 -0.00037 0.00000 0.00647 0.00640 -0.30900 D26 -2.87042 -0.00025 0.00000 0.01458 0.01450 -2.85592 D27 -2.33969 -0.00023 0.00000 -0.01078 -0.01077 -2.35045 D28 1.38848 -0.00011 0.00000 -0.00268 -0.00267 1.38581 D29 -0.69815 -0.00033 0.00000 -0.03599 -0.03581 -0.73396 D30 1.22466 0.00003 0.00000 -0.03770 -0.03686 1.18780 D31 -3.13493 -0.00061 0.00000 -0.02371 -0.02323 3.12502 D32 1.22586 -0.00001 0.00000 -0.05143 -0.05171 1.17415 D33 -3.13451 0.00036 0.00000 -0.05313 -0.05276 3.09591 D34 -1.21092 -0.00028 0.00000 -0.03914 -0.03914 -1.25005 D35 -3.13564 -0.00068 0.00000 -0.05564 -0.05564 3.09191 D36 -1.21283 -0.00032 0.00000 -0.05735 -0.05669 -1.26952 D37 0.71076 -0.00096 0.00000 -0.04336 -0.04306 0.66770 D38 0.42901 -0.00004 0.00000 0.01971 0.01932 0.44833 D39 -1.61054 -0.00003 0.00000 0.09468 0.09437 -1.51616 D40 1.19545 -0.00067 0.00000 0.03563 0.03539 1.23084 D41 0.40996 -0.00018 0.00000 0.03537 0.03466 0.44462 D42 -1.62959 -0.00017 0.00000 0.11034 0.10972 -1.51987 D43 1.17640 -0.00081 0.00000 0.05129 0.05073 1.22713 D44 2.33919 -0.00021 0.00000 -0.01659 -0.01735 2.32184 D45 0.29965 -0.00019 0.00000 0.05837 0.05770 0.35735 D46 3.10564 -0.00083 0.00000 -0.00067 -0.00129 3.10435 D47 -1.38397 0.00025 0.00000 0.00695 0.00677 -1.37720 D48 2.85967 0.00026 0.00000 0.08191 0.08183 2.94149 D49 -0.61753 -0.00038 0.00000 0.02287 0.02284 -0.59469 D50 -0.48231 0.00007 0.00000 0.02322 0.02206 -0.46025 D51 0.92620 0.00023 0.00000 -0.02099 -0.02229 0.90391 D52 -1.88620 0.00084 0.00000 0.03709 0.03582 -1.85038 D53 -2.34446 -0.00005 0.00000 0.03111 0.03091 -2.31355 D54 1.39015 -0.00043 0.00000 -0.00026 -0.00053 1.38963 D55 -3.11286 0.00039 0.00000 0.02421 0.02444 -3.08842 D56 0.62175 0.00002 0.00000 -0.00716 -0.00699 0.61476 D57 -0.30741 -0.00013 0.00000 -0.03538 -0.03532 -0.34273 D58 -2.85599 -0.00050 0.00000 -0.06675 -0.06675 -2.92274 Item Value Threshold Converged? Maximum Force 0.001379 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.120084 0.001800 NO RMS Displacement 0.034557 0.001200 NO Predicted change in Energy=-2.122923D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034567 1.221572 -0.291692 2 1 0 0.355083 2.193810 -0.054662 3 1 0 -0.201086 1.047565 -1.338604 4 6 0 0.386419 0.159567 0.497189 5 1 0 0.778176 0.377509 1.475176 6 6 0 -0.065161 -1.132010 0.252029 7 1 0 0.245426 -1.922601 0.912917 8 1 0 -0.208803 -1.449594 -0.763909 9 6 0 -1.964779 1.382813 0.221721 10 1 0 -2.237647 2.221141 -0.399404 11 1 0 -1.807011 1.643314 1.252339 12 6 0 -2.429323 0.108063 -0.089604 13 1 0 -2.758743 -0.074634 -1.096033 14 6 0 -2.043447 -0.980432 0.682905 15 1 0 -2.366715 -1.969076 0.407077 16 1 0 -1.907465 -0.849323 1.740507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073898 0.000000 3 H 1.074259 1.808787 0.000000 4 C 1.388314 2.108000 2.122225 0.000000 5 H 2.120098 2.412128 3.053734 1.075840 0.000000 6 C 2.415764 3.366265 2.701692 1.390035 2.118006 7 H 3.378654 4.230020 3.753746 2.127941 2.427028 8 H 2.718175 3.754383 2.562448 2.129332 3.053840 9 C 2.003824 2.473027 2.378575 2.664648 3.178929 10 H 2.421633 2.615692 2.531197 3.455386 4.001027 11 H 2.388191 2.585721 3.105946 2.753706 2.887060 12 C 2.648698 3.479149 2.721710 2.876697 3.578993 13 H 3.122219 3.990765 2.803530 3.533447 4.396060 14 C 3.135962 4.046327 3.404932 2.690415 3.230055 15 H 4.013406 4.995098 4.103349 3.481233 4.066649 16 H 3.453431 4.195523 3.998855 2.797428 2.964488 6 7 8 9 10 6 C 0.000000 7 H 1.076230 0.000000 8 H 1.074069 1.800502 0.000000 9 C 3.151794 4.035904 3.475263 0.000000 10 H 4.048170 5.005840 4.209914 1.078446 0.000000 11 H 3.425943 4.128372 4.023134 1.074674 1.802106 12 C 2.691423 3.504701 2.794941 1.392018 2.144251 13 H 3.192288 4.059051 2.915994 2.119199 2.455079 14 C 2.030331 2.485866 2.383129 2.409109 3.385140 15 H 2.453950 2.661074 2.509513 3.380987 4.269074 16 H 2.385280 2.543968 3.085106 2.700450 3.757125 11 12 13 14 15 11 H 0.000000 12 C 2.131919 0.000000 13 H 3.061370 1.074613 0.000000 14 C 2.695218 1.389421 2.120551 0.000000 15 H 3.751946 2.136614 2.449885 1.076104 0.000000 16 H 2.541976 2.130312 3.061172 1.074338 1.800775 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 -0.876828 -1.259263 -0.275504 2 1 0 -1.189922 -2.192191 0.154467 3 1 0 -0.695518 -1.291020 -1.333876 4 6 0 -1.408204 -0.098742 0.270615 5 1 0 -1.808179 -0.143910 1.268318 6 6 0 -1.060068 1.149168 -0.233092 7 1 0 -1.454960 2.028537 0.245491 8 1 0 -0.914519 1.261697 -1.291287 9 6 0 1.044547 -1.140019 0.280741 10 1 0 1.404745 -2.061032 -0.149421 11 1 0 0.879703 -1.195139 1.341266 12 6 0 1.408914 0.078985 -0.284041 13 1 0 1.750584 0.078434 -1.302891 14 6 0 0.910750 1.265043 0.240928 15 1 0 1.157459 2.200091 -0.231109 16 1 0 0.755940 1.343505 1.301155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908417 4.0461240 2.4779671 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 231.9115367115 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999260 -0.000829 0.000312 -0.038445 Ang= -4.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.618755436 A.U. after 13 cycles NFock= 13 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 0.000972572 -0.000501953 0.000028230 2 1 -0.002613433 0.003545638 -0.001468346 3 1 0.001172197 0.001514306 -0.000254991 4 6 -0.001518675 -0.008328645 0.002482827 5 1 0.000658135 0.000488859 -0.000194647 6 6 0.004019898 0.003094742 -0.002012916 7 1 -0.001423161 -0.000124799 0.000376101 8 1 0.000104315 0.000280921 -0.000214243 9 6 0.005222069 0.002830115 -0.002254812 10 1 -0.001579546 -0.002374751 0.000945277 11 1 -0.001778878 -0.000311220 0.000024258 12 6 0.002531281 -0.002288068 0.002763718 13 1 -0.002598669 -0.000209406 -0.000099440 14 6 -0.001415564 0.001158227 0.000459781 15 1 -0.000392068 0.000640008 -0.000486278 16 1 -0.001360472 0.000586027 -0.000094521 ------------------------------------------------------------------- Cartesian Forces: Max 0.008328645 RMS 0.002152728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003678622 RMS 0.000990393 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10368 0.00347 0.00679 0.01085 0.01479 Eigenvalues --- 0.01632 0.01885 0.02011 0.02357 0.02534 Eigenvalues --- 0.02781 0.03214 0.03324 0.03484 0.04894 Eigenvalues --- 0.05485 0.06266 0.06740 0.07362 0.08133 Eigenvalues --- 0.08732 0.10253 0.11692 0.12284 0.13463 Eigenvalues --- 0.14811 0.15378 0.26031 0.32502 0.33521 Eigenvalues --- 0.36417 0.38460 0.39190 0.39400 0.39827 Eigenvalues --- 0.39884 0.39973 0.40201 0.40443 0.44418 Eigenvalues --- 0.51144 0.52251 Eigenvectors required to have negative eigenvalues: R4 D7 R5 D46 D57 1 0.39878 -0.25492 0.24526 -0.17562 -0.16952 R17 D13 D25 R3 R15 1 0.16934 -0.16551 -0.16459 -0.16360 -0.16354 RFO step: Lambda0=1.611396179D-04 Lambda=-1.15719914D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02280274 RMS(Int)= 0.00048816 Iteration 2 RMS(Cart)= 0.00044323 RMS(Int)= 0.00024515 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00024515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02937 0.00239 0.00000 0.00416 0.00420 2.03357 R2 2.03006 -0.00010 0.00000 0.00024 0.00022 2.03027 R3 2.62353 0.00368 0.00000 0.00175 0.00162 2.62516 R4 3.78668 -0.00001 0.00000 0.03555 0.03546 3.82214 R5 4.67334 -0.00044 0.00000 -0.02068 -0.02079 4.65256 R6 4.94294 -0.00055 0.00000 0.02332 0.02348 4.96643 R7 5.29790 0.00109 0.00000 0.17463 0.17414 5.47205 R8 2.03304 0.00016 0.00000 -0.00010 -0.00010 2.03295 R9 2.62679 -0.00357 0.00000 -0.00148 -0.00148 2.62531 R10 5.43617 0.00146 0.00000 0.00669 0.00702 5.44319 R11 2.03378 -0.00009 0.00000 -0.00049 -0.00049 2.03329 R12 2.02970 0.00011 0.00000 0.00030 0.00030 2.03000 R13 2.03797 -0.00188 0.00000 -0.00534 -0.00510 2.03287 R14 2.03084 -0.00031 0.00000 -0.00090 -0.00090 2.02994 R15 2.63053 -0.00008 0.00000 -0.00588 -0.00574 2.62479 R16 2.03073 0.00069 0.00000 0.00225 0.00238 2.03311 R17 2.62563 -0.00282 0.00000 -0.00038 -0.00038 2.62525 R18 2.03354 -0.00035 0.00000 -0.00038 -0.00038 2.03316 R19 2.03020 -0.00019 0.00000 -0.00017 -0.00017 2.03003 A1 2.00203 -0.00130 0.00000 -0.01519 -0.01603 1.98599 A2 2.04553 0.00226 0.00000 0.03368 0.03351 2.07904 A3 2.06788 -0.00047 0.00000 0.00527 0.00536 2.07324 A4 1.68445 0.00015 0.00000 -0.00266 -0.00274 1.68171 A5 1.78039 0.00008 0.00000 -0.00439 -0.00455 1.77584 A6 1.18178 0.00037 0.00000 0.02166 0.02160 1.20337 A7 1.69303 -0.00027 0.00000 -0.02436 -0.02426 1.66877 A8 2.06236 -0.00025 0.00000 0.00091 0.00087 2.06323 A9 2.10836 -0.00059 0.00000 -0.00719 -0.00708 2.10129 A10 1.16035 -0.00036 0.00000 0.01568 0.01561 1.17595 A11 2.05653 0.00097 0.00000 0.00792 0.00782 2.06435 A12 2.14776 -0.00026 0.00000 -0.00754 -0.00757 2.14019 A13 1.19114 0.00041 0.00000 -0.01183 -0.01158 1.17956 A14 2.07202 0.00125 0.00000 0.00592 0.00591 2.07794 A15 2.07717 -0.00075 0.00000 -0.00275 -0.00276 2.07441 A16 1.98475 -0.00004 0.00000 0.00086 0.00085 1.98560 A17 1.73018 0.00085 0.00000 0.02192 0.02203 1.75221 A18 1.69492 0.00073 0.00000 -0.00696 -0.00707 1.68785 A19 1.76244 0.00037 0.00000 0.01048 0.01050 1.77294 A20 1.46055 0.00086 0.00000 -0.01388 -0.01383 1.44672 A21 2.19983 0.00110 0.00000 0.01711 0.01682 2.21666 A22 1.98346 0.00079 0.00000 0.00340 0.00342 1.98688 A23 2.09280 -0.00105 0.00000 -0.01321 -0.01361 2.07919 A24 2.07768 -0.00074 0.00000 -0.00365 -0.00358 2.07410 A25 1.17161 0.00052 0.00000 0.00689 0.00660 1.17822 A26 2.08764 -0.00003 0.00000 0.04066 0.04066 2.12830 A27 1.19047 0.00105 0.00000 -0.00872 -0.00854 1.18192 A28 2.05720 -0.00091 0.00000 0.00422 0.00385 2.06105 A29 2.09484 0.00144 0.00000 0.00698 0.00680 2.10164 A30 2.06310 -0.00012 0.00000 0.00123 0.00117 2.06427 A31 1.30085 0.00016 0.00000 -0.03991 -0.03989 1.26096 A32 2.08725 -0.00077 0.00000 -0.00851 -0.00862 2.07863 A33 2.07931 -0.00096 0.00000 -0.00524 -0.00534 2.07396 A34 1.98501 0.00103 0.00000 0.00127 0.00114 1.98615 D1 1.42531 -0.00036 0.00000 -0.02301 -0.02202 1.40329 D2 -2.31396 0.00021 0.00000 0.01601 0.01704 -2.29692 D3 -2.33410 0.00185 0.00000 0.04078 0.04052 -2.29358 D4 1.41326 0.00029 0.00000 -0.00893 -0.00864 1.40462 D5 -0.46241 0.00024 0.00000 -0.00369 -0.00317 -0.46558 D6 0.36689 -0.00041 0.00000 -0.04398 -0.04418 0.32271 D7 -3.13534 0.00018 0.00000 -0.03719 -0.03749 3.11036 D8 2.39529 -0.00080 0.00000 -0.04690 -0.04704 2.34825 D9 2.88780 -0.00005 0.00000 -0.01004 -0.00991 2.87790 D10 -0.61443 0.00053 0.00000 -0.00326 -0.00321 -0.61764 D11 -1.36698 -0.00044 0.00000 -0.01296 -0.01277 -1.37975 D12 -1.57468 0.00000 0.00000 -0.01403 -0.01408 -1.58876 D13 1.20628 0.00059 0.00000 -0.00724 -0.00739 1.19889 D14 0.45373 -0.00039 0.00000 -0.01695 -0.01695 0.43678 D15 -1.04471 0.00122 0.00000 0.04257 0.04256 -1.00215 D16 -3.05934 0.00004 0.00000 0.03600 0.03599 -3.02335 D17 1.10322 0.00049 0.00000 0.03918 0.03916 1.14238 D18 3.12670 0.00164 0.00000 0.03900 0.03895 -3.11754 D19 1.11207 0.00047 0.00000 0.03243 0.03238 1.14445 D20 -1.00856 0.00092 0.00000 0.03561 0.03555 -0.97301 D21 -2.15526 -0.00062 0.00000 0.00858 0.00818 -2.14708 D22 -0.05306 -0.00055 0.00000 0.00352 0.00323 -0.04982 D23 -3.09112 0.00047 0.00000 -0.00931 -0.00928 -3.10040 D24 0.64514 -0.00033 0.00000 -0.01686 -0.01683 0.62831 D25 -0.30900 0.00081 0.00000 -0.00394 -0.00398 -0.31298 D26 -2.85592 0.00001 0.00000 -0.01148 -0.01152 -2.86744 D27 -2.35045 0.00112 0.00000 0.01072 0.01073 -2.33972 D28 1.38581 0.00033 0.00000 0.00318 0.00318 1.38900 D29 -0.73396 0.00090 0.00000 0.02265 0.02275 -0.71121 D30 1.18780 0.00007 0.00000 0.02091 0.02125 1.20904 D31 3.12502 0.00041 0.00000 0.00983 0.01004 3.13506 D32 1.17415 0.00046 0.00000 0.03394 0.03382 1.20797 D33 3.09591 -0.00037 0.00000 0.03220 0.03231 3.12822 D34 -1.25005 -0.00003 0.00000 0.02112 0.02111 -1.22895 D35 3.09191 0.00191 0.00000 0.03845 0.03850 3.13040 D36 -1.26952 0.00108 0.00000 0.03671 0.03699 -1.23253 D37 0.66770 0.00141 0.00000 0.02563 0.02579 0.69349 D38 0.44833 0.00015 0.00000 -0.01201 -0.01220 0.43613 D39 -1.51616 -0.00024 0.00000 -0.06075 -0.06088 -1.57704 D40 1.23084 0.00083 0.00000 -0.02607 -0.02618 1.20466 D41 0.44462 0.00073 0.00000 -0.01939 -0.01970 0.42492 D42 -1.51987 0.00034 0.00000 -0.06812 -0.06837 -1.58825 D43 1.22713 0.00141 0.00000 -0.03345 -0.03367 1.19346 D44 2.32184 0.00102 0.00000 0.01653 0.01614 2.33798 D45 0.35735 0.00063 0.00000 -0.03221 -0.03254 0.32480 D46 3.10435 0.00170 0.00000 0.00246 0.00216 3.10651 D47 -1.37720 -0.00070 0.00000 -0.00898 -0.00905 -1.38625 D48 2.94149 -0.00109 0.00000 -0.05771 -0.05773 2.88376 D49 -0.59469 -0.00002 0.00000 -0.02304 -0.02303 -0.61772 D50 -0.46025 -0.00032 0.00000 -0.01155 -0.01198 -0.47223 D51 0.90391 -0.00012 0.00000 0.01600 0.01542 0.91933 D52 -1.85038 -0.00154 0.00000 -0.01934 -0.01981 -1.87019 D53 -2.31355 -0.00020 0.00000 -0.02283 -0.02292 -2.33647 D54 1.38963 0.00085 0.00000 0.00111 0.00098 1.39061 D55 -3.08842 -0.00068 0.00000 -0.01524 -0.01511 -3.10353 D56 0.61476 0.00038 0.00000 0.00870 0.00879 0.62355 D57 -0.34273 0.00022 0.00000 0.02022 0.02025 -0.32248 D58 -2.92274 0.00128 0.00000 0.04416 0.04415 -2.87859 Item Value Threshold Converged? Maximum Force 0.003679 0.000450 NO RMS Force 0.000990 0.000300 NO Maximum Displacement 0.086628 0.001800 NO RMS Displacement 0.022810 0.001200 NO Predicted change in Energy=-5.465165D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006161 1.223456 -0.279228 2 1 0 0.341144 2.211657 -0.032509 3 1 0 -0.155245 1.066663 -1.331592 4 6 0 0.394072 0.150341 0.506929 5 1 0 0.777238 0.355743 1.490960 6 6 0 -0.067974 -1.131256 0.234814 7 1 0 0.225211 -1.940518 0.880453 8 1 0 -0.211405 -1.424190 -0.788703 9 6 0 -1.964088 1.379888 0.203394 10 1 0 -2.256226 2.196468 -0.433070 11 1 0 -1.818220 1.660296 1.230036 12 6 0 -2.424886 0.101220 -0.082854 13 1 0 -2.795781 -0.093551 -1.073817 14 6 0 -2.030916 -0.979213 0.696498 15 1 0 -2.372270 -1.965340 0.434584 16 1 0 -1.894138 -0.833981 1.752057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076119 0.000000 3 H 1.074374 1.801396 0.000000 4 C 1.389174 2.131388 2.126394 0.000000 5 H 2.121369 2.440400 3.056424 1.075789 0.000000 6 C 2.410960 3.378447 2.700387 1.389253 2.122134 7 H 3.377740 4.252940 3.752469 2.130664 2.439317 8 H 2.704019 3.754533 2.549947 2.127067 3.056540 9 C 2.022590 2.462028 2.392949 2.676721 3.197118 10 H 2.456260 2.628120 2.549103 3.477688 4.036343 11 H 2.398388 2.561420 3.111241 2.774361 2.916563 12 C 2.673613 3.479569 2.764542 2.880413 3.577047 13 H 3.185571 4.029715 2.895682 3.568389 4.421132 14 C 3.146971 4.042248 3.437571 2.681864 3.209206 15 H 4.034404 5.002808 4.150616 3.483387 4.052499 16 H 3.453060 4.178166 4.018095 2.784805 2.935960 6 7 8 9 10 6 C 0.000000 7 H 1.075970 0.000000 8 H 1.074230 1.800919 0.000000 9 C 3.146757 4.034419 3.452392 0.000000 10 H 4.038349 4.999752 4.173360 1.075748 0.000000 11 H 3.441888 4.154958 4.021345 1.074197 1.801458 12 C 2.678608 3.481331 2.779315 1.388980 2.131000 13 H 3.198480 4.044360 2.920768 2.119907 2.438414 14 C 2.022229 2.459279 2.390491 2.411012 3.378112 15 H 2.458736 2.635587 2.541380 3.377960 4.252873 16 H 2.392755 2.544751 3.104095 2.702678 3.753599 11 12 13 14 15 11 H 0.000000 12 C 2.126604 0.000000 13 H 3.056034 1.075875 0.000000 14 C 2.701280 1.389222 2.122129 0.000000 15 H 3.752992 2.131004 2.440948 1.075903 0.000000 16 H 2.549448 2.126780 3.057248 1.074247 1.801200 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 -0.977717 -1.203297 -0.261540 2 1 0 -1.306392 -2.126522 0.183049 3 1 0 -0.816204 -1.266253 -1.321837 4 6 0 -1.413934 0.000013 0.278425 5 1 0 -1.807309 -0.004734 1.279703 6 6 0 -0.976783 1.207641 -0.251253 7 1 0 -1.297911 2.126338 0.207643 8 1 0 -0.824426 1.283661 -1.311903 9 6 0 0.975665 -1.205977 0.263022 10 1 0 1.295773 -2.129936 -0.185381 11 1 0 0.820542 -1.269160 1.324080 12 6 0 1.411850 -0.004198 -0.279875 13 1 0 1.793303 -0.011602 -1.285830 14 6 0 0.981832 1.205002 0.251968 15 1 0 1.304836 2.122872 -0.207105 16 1 0 0.832312 1.280237 1.313095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931826 4.0292890 2.4717204 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 231.7463684091 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999485 0.000618 -0.000417 0.032074 Ang= 3.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.619304051 A.U. after 13 cycles NFock= 13 Conv=0.50D-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 0.000126244 0.000126031 -0.000041061 2 1 -0.000249985 -0.000088838 0.000223562 3 1 0.000117727 0.000124934 0.000069419 4 6 -0.000366573 -0.000002940 -0.000006489 5 1 0.000047748 -0.000048859 0.000003532 6 6 -0.000105717 -0.000331678 -0.000171961 7 1 0.000023669 0.000045323 0.000079272 8 1 0.000073252 0.000044791 -0.000044024 9 6 0.000287139 0.000074551 -0.000192940 10 1 -0.000102981 0.000022670 -0.000160927 11 1 0.000102777 0.000075570 -0.000009447 12 6 0.000282514 0.000019593 0.000002152 13 1 -0.000405261 -0.000174444 0.000186612 14 6 0.000211675 0.000083605 0.000182663 15 1 0.000066461 -0.000011364 -0.000152119 16 1 -0.000108688 0.000041057 0.000031757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405261 RMS 0.000152199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252550 RMS 0.000070190 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 9 10 11 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10357 0.00324 0.00702 0.01092 0.01517 Eigenvalues --- 0.01660 0.01887 0.01999 0.02361 0.02474 Eigenvalues --- 0.02785 0.03219 0.03331 0.03480 0.04874 Eigenvalues --- 0.05578 0.06254 0.06775 0.07349 0.08286 Eigenvalues --- 0.08730 0.10317 0.11808 0.12285 0.13507 Eigenvalues --- 0.14826 0.15399 0.25841 0.32438 0.33602 Eigenvalues --- 0.36393 0.38467 0.39173 0.39329 0.39828 Eigenvalues --- 0.39879 0.39975 0.40201 0.40445 0.44414 Eigenvalues --- 0.51157 0.52263 Eigenvectors required to have negative eigenvalues: R4 D7 R5 D13 D46 1 0.39726 -0.25881 0.24352 -0.17073 -0.16927 R17 R3 R15 D6 D57 1 0.16925 -0.16544 -0.16471 -0.16305 -0.16247 RFO step: Lambda0=3.033756173D-08 Lambda=-4.78465067D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00888755 RMS(Int)= 0.00007449 Iteration 2 RMS(Cart)= 0.00005672 RMS(Int)= 0.00003049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03357 -0.00001 0.00000 -0.00126 -0.00126 2.03231 R2 2.03027 -0.00008 0.00000 -0.00087 -0.00088 2.02939 R3 2.62516 0.00008 0.00000 -0.00133 -0.00132 2.62383 R4 3.82214 -0.00011 0.00000 0.00069 0.00066 3.82280 R5 4.65256 -0.00020 0.00000 -0.01048 -0.01047 4.64209 R6 4.96643 0.00002 0.00000 0.00519 0.00521 4.97164 R7 5.47205 0.00014 0.00000 0.06550 0.06544 5.53749 R8 2.03295 0.00001 0.00000 0.00003 0.00003 2.03298 R9 2.62531 0.00025 0.00000 0.00117 0.00117 2.62648 R10 5.44319 -0.00021 0.00000 -0.00091 -0.00089 5.44230 R11 2.03329 0.00002 0.00000 0.00000 0.00000 2.03329 R12 2.03000 0.00002 0.00000 0.00000 0.00000 2.03000 R13 2.03287 0.00013 0.00000 0.00119 0.00121 2.03408 R14 2.02994 0.00002 0.00000 0.00001 0.00001 2.02995 R15 2.62479 0.00003 0.00000 0.00038 0.00043 2.62522 R16 2.03311 -0.00005 0.00000 -0.00004 -0.00002 2.03309 R17 2.62525 -0.00001 0.00000 0.00048 0.00048 2.62573 R18 2.03316 0.00003 0.00000 0.00016 0.00016 2.03332 R19 2.03003 0.00002 0.00000 -0.00001 -0.00001 2.03002 A1 1.98599 0.00005 0.00000 0.00223 0.00218 1.98817 A2 2.07904 0.00001 0.00000 -0.00097 -0.00095 2.07809 A3 2.07324 -0.00003 0.00000 0.00117 0.00120 2.07444 A4 1.68171 0.00003 0.00000 0.00079 0.00080 1.68251 A5 1.77584 -0.00003 0.00000 0.00121 0.00115 1.77699 A6 1.20337 0.00003 0.00000 0.00070 0.00067 1.20404 A7 1.66877 -0.00004 0.00000 -0.01149 -0.01151 1.65726 A8 2.06323 -0.00005 0.00000 0.00041 0.00041 2.06364 A9 2.10129 0.00009 0.00000 0.00260 0.00260 2.10388 A10 1.17595 0.00003 0.00000 0.00456 0.00456 1.18051 A11 2.06435 -0.00002 0.00000 -0.00196 -0.00196 2.06239 A12 2.14019 -0.00004 0.00000 -0.00303 -0.00305 2.13714 A13 1.17956 0.00008 0.00000 0.00118 0.00119 1.18075 A14 2.07794 -0.00008 0.00000 -0.00174 -0.00174 2.07620 A15 2.07441 -0.00006 0.00000 -0.00024 -0.00024 2.07417 A16 1.98560 0.00011 0.00000 0.00234 0.00234 1.98794 A17 1.75221 0.00006 0.00000 0.00290 0.00288 1.75509 A18 1.68785 -0.00006 0.00000 -0.01089 -0.01090 1.67696 A19 1.77294 -0.00001 0.00000 0.00520 0.00521 1.77815 A20 1.44672 -0.00010 0.00000 -0.01738 -0.01736 1.42936 A21 2.21666 0.00001 0.00000 0.00634 0.00626 2.22291 A22 1.98688 0.00001 0.00000 -0.00029 -0.00028 1.98660 A23 2.07919 -0.00003 0.00000 -0.00020 -0.00022 2.07896 A24 2.07410 0.00002 0.00000 0.00177 0.00179 2.07588 A25 1.17822 0.00003 0.00000 0.00107 0.00101 1.17923 A26 2.12830 0.00007 0.00000 0.01467 0.01466 2.14296 A27 1.18192 -0.00014 0.00000 -0.00459 -0.00456 1.17737 A28 2.06105 0.00003 0.00000 0.00340 0.00340 2.06444 A29 2.10164 -0.00009 0.00000 -0.00039 -0.00044 2.10120 A30 2.06427 0.00006 0.00000 0.00047 0.00046 2.06474 A31 1.26096 -0.00008 0.00000 -0.01617 -0.01615 1.24481 A32 2.07863 -0.00008 0.00000 -0.00125 -0.00125 2.07738 A33 2.07396 -0.00004 0.00000 0.00121 0.00121 2.07517 A34 1.98615 0.00010 0.00000 0.00094 0.00094 1.98709 D1 1.40329 -0.00002 0.00000 -0.00483 -0.00479 1.39850 D2 -2.29692 0.00002 0.00000 -0.00016 -0.00009 -2.29701 D3 -2.29358 0.00001 0.00000 0.00266 0.00273 -2.29085 D4 1.40462 -0.00005 0.00000 -0.00125 -0.00121 1.40341 D5 -0.46558 -0.00003 0.00000 -0.00349 -0.00339 -0.46897 D6 0.32271 -0.00007 0.00000 -0.01157 -0.01158 0.31113 D7 3.11036 -0.00001 0.00000 -0.00868 -0.00868 3.10168 D8 2.34825 -0.00008 0.00000 -0.01336 -0.01337 2.33488 D9 2.87790 0.00000 0.00000 -0.00638 -0.00639 2.87151 D10 -0.61764 0.00006 0.00000 -0.00350 -0.00349 -0.62113 D11 -1.37975 -0.00001 0.00000 -0.00817 -0.00818 -1.38793 D12 -1.58876 0.00001 0.00000 -0.00428 -0.00430 -1.59305 D13 1.19889 0.00006 0.00000 -0.00139 -0.00140 1.19749 D14 0.43678 -0.00001 0.00000 -0.00607 -0.00609 0.43069 D15 -1.00215 0.00006 0.00000 0.01431 0.01432 -0.98783 D16 -3.02335 0.00005 0.00000 0.01681 0.01682 -3.00653 D17 1.14238 0.00004 0.00000 0.01697 0.01699 1.15937 D18 -3.11754 0.00009 0.00000 0.01252 0.01251 -3.10503 D19 1.14445 0.00008 0.00000 0.01502 0.01501 1.15945 D20 -0.97301 0.00007 0.00000 0.01519 0.01518 -0.95784 D21 -2.14708 0.00007 0.00000 0.01320 0.01314 -2.13393 D22 -0.04982 0.00000 0.00000 0.00374 0.00367 -0.04615 D23 -3.10040 -0.00003 0.00000 -0.00592 -0.00592 -3.10632 D24 0.62831 0.00002 0.00000 -0.00735 -0.00735 0.62096 D25 -0.31298 0.00002 0.00000 -0.00256 -0.00256 -0.31554 D26 -2.86744 0.00006 0.00000 -0.00399 -0.00399 -2.87143 D27 -2.33972 0.00002 0.00000 0.00009 0.00010 -2.33962 D28 1.38900 0.00007 0.00000 -0.00134 -0.00133 1.38767 D29 -0.71121 0.00005 0.00000 0.01176 0.01175 -0.69946 D30 1.20904 0.00009 0.00000 0.01325 0.01330 1.22235 D31 3.13506 0.00008 0.00000 0.00844 0.00845 -3.13967 D32 1.20797 0.00001 0.00000 0.01531 0.01528 1.22325 D33 3.12822 0.00005 0.00000 0.01680 0.01683 -3.13813 D34 -1.22895 0.00004 0.00000 0.01198 0.01198 -1.21697 D35 3.13040 0.00004 0.00000 0.01420 0.01417 -3.13861 D36 -1.23253 0.00008 0.00000 0.01569 0.01572 -1.21681 D37 0.69349 0.00007 0.00000 0.01087 0.01087 0.70436 D38 0.43613 0.00000 0.00000 -0.00530 -0.00532 0.43080 D39 -1.57704 -0.00009 0.00000 -0.02193 -0.02193 -1.59898 D40 1.20466 -0.00007 0.00000 -0.01112 -0.01112 1.19354 D41 0.42492 -0.00004 0.00000 -0.01514 -0.01522 0.40971 D42 -1.58825 -0.00014 0.00000 -0.03177 -0.03183 -1.62007 D43 1.19346 -0.00012 0.00000 -0.02096 -0.02101 1.17244 D44 2.33798 0.00006 0.00000 0.00157 0.00154 2.33951 D45 0.32480 -0.00003 0.00000 -0.01506 -0.01507 0.30973 D46 3.10651 -0.00002 0.00000 -0.00425 -0.00426 3.10225 D47 -1.38625 0.00007 0.00000 0.00385 0.00384 -1.38241 D48 2.88376 -0.00002 0.00000 -0.01277 -0.01277 2.87099 D49 -0.61772 -0.00001 0.00000 -0.00196 -0.00196 -0.61968 D50 -0.47223 -0.00007 0.00000 -0.00711 -0.00718 -0.47941 D51 0.91933 0.00002 0.00000 0.00236 0.00230 0.92163 D52 -1.87019 0.00004 0.00000 -0.00801 -0.00808 -1.87826 D53 -2.33647 0.00006 0.00000 -0.00214 -0.00215 -2.33862 D54 1.39061 0.00007 0.00000 -0.00411 -0.00412 1.38649 D55 -3.10353 0.00007 0.00000 0.00142 0.00144 -3.10210 D56 0.62355 0.00007 0.00000 -0.00054 -0.00053 0.62301 D57 -0.32248 0.00008 0.00000 0.01285 0.01284 -0.30964 D58 -2.87859 0.00008 0.00000 0.01088 0.01087 -2.86771 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.036505 0.001800 NO RMS Displacement 0.008887 0.001200 NO Predicted change in Energy=-2.421009D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003052 1.225000 -0.273537 2 1 0 0.337023 2.211489 -0.013191 3 1 0 -0.142802 1.076872 -1.327958 4 6 0 0.391478 0.147353 0.508052 5 1 0 0.771250 0.346212 1.494755 6 6 0 -0.067913 -1.134122 0.227831 7 1 0 0.227782 -1.945485 0.869676 8 1 0 -0.211548 -1.420432 -0.797527 9 6 0 -1.965025 1.379744 0.194441 10 1 0 -2.257586 2.192232 -0.448116 11 1 0 -1.815411 1.668458 1.218243 12 6 0 -2.426910 0.099114 -0.082229 13 1 0 -2.812632 -0.102201 -1.066188 14 6 0 -2.028430 -0.976517 0.701911 15 1 0 -2.370137 -1.964151 0.445865 16 1 0 -1.885731 -0.825887 1.755925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075450 0.000000 3 H 1.073907 1.801722 0.000000 4 C 1.388473 2.129628 2.126122 0.000000 5 H 2.121007 2.437563 3.055661 1.075804 0.000000 6 C 2.412681 3.378636 2.704548 1.389872 2.121481 7 H 3.378194 4.251096 3.755205 2.130150 2.436792 8 H 2.704874 3.755924 2.553939 2.127470 3.056384 9 C 2.022941 2.456489 2.393727 2.677732 3.200970 10 H 2.459459 2.630879 2.547638 3.480420 4.044303 11 H 2.388873 2.538560 3.103343 2.772814 2.918152 12 C 2.679422 3.479399 2.779388 2.879943 3.574376 13 H 3.206789 4.047505 2.930312 3.578664 4.427609 14 C 3.146479 4.033624 3.448531 2.675186 3.196314 15 H 4.036250 4.997541 4.165967 3.476900 4.038101 16 H 3.445190 4.158854 4.021023 2.773097 2.915746 6 7 8 9 10 6 C 0.000000 7 H 1.075970 0.000000 8 H 1.074227 1.802293 0.000000 9 C 3.149551 4.039987 3.449590 0.000000 10 H 4.039332 5.003432 4.166497 1.076387 0.000000 11 H 3.448061 4.166140 4.022058 1.074203 1.801836 12 C 2.679901 3.483374 2.780018 1.389207 2.131593 13 H 3.205126 4.048381 2.928404 2.122212 2.440187 14 C 2.023170 2.461207 2.397173 2.411122 3.378764 15 H 2.456974 2.632328 2.549738 3.377715 4.252927 16 H 2.394690 2.550662 3.110706 2.703577 3.755678 11 12 13 14 15 11 H 0.000000 12 C 2.127910 0.000000 13 H 3.057501 1.075865 0.000000 14 C 2.703307 1.389476 2.122635 0.000000 15 H 3.755015 2.130532 2.439050 1.075985 0.000000 16 H 2.552607 2.127748 3.057317 1.074242 1.801819 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 -0.960440 -1.220250 -0.255924 2 1 0 -1.266983 -2.144066 0.201447 3 1 0 -0.806246 -1.289686 -1.316433 4 6 0 -1.411420 -0.020741 0.278539 5 1 0 -1.802140 -0.025067 1.280874 6 6 0 -0.996721 1.192157 -0.258720 7 1 0 -1.335947 2.106467 0.195893 8 1 0 -0.844561 1.263964 -1.319689 9 6 0 0.996676 -1.191540 0.255117 10 1 0 1.332828 -2.107230 -0.199990 11 1 0 0.838666 -1.266272 1.315004 12 6 0 1.413830 0.021377 -0.278466 13 1 0 1.810347 0.028925 -1.278567 14 6 0 0.958933 1.219283 0.258871 15 1 0 1.266980 2.145183 -0.194518 16 1 0 0.801899 1.286066 1.319473 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912666 4.0280400 2.4702384 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 231.7083274669 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.000126 0.000204 -0.008262 Ang= -0.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.619312725 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 -0.000200111 -0.000219705 -0.000105324 2 1 0.000247288 0.000294893 -0.000003178 3 1 -0.000021148 0.000088843 -0.000228554 4 6 0.000366699 -0.000589867 -0.000145356 5 1 -0.000050411 0.000040329 0.000051989 6 6 -0.000224705 0.000937587 0.000398497 7 1 -0.000176996 -0.000068847 -0.000030149 8 1 -0.000153204 -0.000081293 0.000060019 9 6 -0.000007079 0.000113748 -0.000233346 10 1 0.000007092 -0.000309465 0.000151608 11 1 -0.000342514 -0.000049742 0.000025641 12 6 0.000088039 0.000419043 0.000533441 13 1 0.000247556 -0.000025558 0.000022204 14 6 0.000414723 -0.000568695 -0.000545375 15 1 -0.000211753 0.000034260 0.000117248 16 1 0.000016522 -0.000015532 -0.000069364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937587 RMS 0.000276605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000639148 RMS 0.000168789 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 9 10 11 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10105 0.00213 0.00810 0.01074 0.01568 Eigenvalues --- 0.01808 0.01880 0.02005 0.02337 0.02508 Eigenvalues --- 0.02805 0.03201 0.03343 0.03510 0.04825 Eigenvalues --- 0.05541 0.06309 0.06724 0.07343 0.08341 Eigenvalues --- 0.08784 0.10280 0.12008 0.12297 0.13556 Eigenvalues --- 0.14821 0.15411 0.25622 0.32437 0.33642 Eigenvalues --- 0.36401 0.38450 0.39156 0.39308 0.39828 Eigenvalues --- 0.39877 0.39977 0.40202 0.40446 0.44337 Eigenvalues --- 0.51161 0.52299 Eigenvectors required to have negative eigenvalues: R4 D7 R5 D6 R3 1 0.40126 -0.26325 0.22722 -0.17481 -0.17076 R17 D46 D13 R15 R9 1 0.16840 -0.16724 -0.16616 -0.16461 0.16047 RFO step: Lambda0=2.318013582D-06 Lambda=-2.78529511D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00336654 RMS(Int)= 0.00001075 Iteration 2 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000489 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03231 0.00016 0.00000 0.00135 0.00135 2.03366 R2 2.02939 0.00018 0.00000 0.00070 0.00070 2.03009 R3 2.62383 0.00015 0.00000 0.00238 0.00238 2.62622 R4 3.82280 0.00001 0.00000 -0.00301 -0.00302 3.81979 R5 4.64209 0.00026 0.00000 0.00786 0.00786 4.64995 R6 4.97164 0.00009 0.00000 0.01494 0.01494 4.98659 R7 5.53749 -0.00017 0.00000 0.00626 0.00626 5.54375 R8 2.03298 0.00004 0.00000 0.00000 0.00000 2.03298 R9 2.62648 -0.00063 0.00000 -0.00135 -0.00135 2.62512 R10 5.44230 -0.00036 0.00000 0.00231 0.00232 5.44462 R11 2.03329 -0.00001 0.00000 0.00001 0.00001 2.03330 R12 2.03000 -0.00002 0.00000 -0.00001 -0.00001 2.02999 R13 2.03408 -0.00031 0.00000 -0.00135 -0.00135 2.03273 R14 2.02995 -0.00004 0.00000 -0.00009 -0.00009 2.02986 R15 2.62522 -0.00005 0.00000 -0.00015 -0.00015 2.62507 R16 2.03309 -0.00003 0.00000 0.00022 0.00021 2.03330 R17 2.62573 0.00021 0.00000 -0.00016 -0.00016 2.62557 R18 2.03332 0.00001 0.00000 -0.00004 -0.00004 2.03328 R19 2.03002 -0.00007 0.00000 -0.00011 -0.00011 2.02991 A1 1.98817 -0.00012 0.00000 -0.00262 -0.00264 1.98553 A2 2.07809 0.00009 0.00000 -0.00287 -0.00288 2.07521 A3 2.07444 0.00007 0.00000 0.00027 0.00026 2.07470 A4 1.68251 0.00000 0.00000 0.00236 0.00236 1.68487 A5 1.77699 -0.00017 0.00000 0.00120 0.00119 1.77818 A6 1.20404 -0.00013 0.00000 -0.00719 -0.00719 1.19685 A7 1.65726 -0.00004 0.00000 -0.00430 -0.00430 1.65296 A8 2.06364 0.00014 0.00000 0.00014 0.00013 2.06377 A9 2.10388 -0.00042 0.00000 -0.00272 -0.00273 2.10116 A10 1.18051 0.00009 0.00000 -0.00034 -0.00034 1.18017 A11 2.06239 0.00016 0.00000 0.00065 0.00064 2.06303 A12 2.13714 0.00008 0.00000 -0.00091 -0.00091 2.13623 A13 1.18075 -0.00064 0.00000 -0.00456 -0.00457 1.17618 A14 2.07620 0.00017 0.00000 0.00253 0.00253 2.07873 A15 2.07417 0.00014 0.00000 0.00198 0.00197 2.07614 A16 1.98794 -0.00017 0.00000 -0.00223 -0.00224 1.98571 A17 1.75509 0.00000 0.00000 0.00159 0.00160 1.75669 A18 1.67696 0.00014 0.00000 0.00465 0.00465 1.68160 A19 1.77815 -0.00003 0.00000 0.00211 0.00211 1.78027 A20 1.42936 0.00017 0.00000 0.00327 0.00328 1.43264 A21 2.22291 -0.00002 0.00000 0.00102 0.00102 2.22393 A22 1.98660 0.00004 0.00000 0.00036 0.00034 1.98694 A23 2.07896 -0.00003 0.00000 -0.00379 -0.00380 2.07517 A24 2.07588 -0.00007 0.00000 -0.00107 -0.00108 2.07480 A25 1.17923 0.00004 0.00000 -0.00026 -0.00026 1.17897 A26 2.14296 0.00003 0.00000 -0.00279 -0.00280 2.14016 A27 1.17737 0.00011 0.00000 0.00210 0.00211 1.17948 A28 2.06444 -0.00004 0.00000 -0.00184 -0.00184 2.06260 A29 2.10120 0.00030 0.00000 0.00312 0.00311 2.10431 A30 2.06474 -0.00027 0.00000 -0.00224 -0.00224 2.06249 A31 1.24481 0.00008 0.00000 0.00203 0.00202 1.24683 A32 2.07738 -0.00007 0.00000 -0.00087 -0.00087 2.07651 A33 2.07517 0.00001 0.00000 0.00005 0.00005 2.07523 A34 1.98709 -0.00001 0.00000 -0.00074 -0.00074 1.98636 D1 1.39850 0.00007 0.00000 0.00381 0.00380 1.40230 D2 -2.29701 0.00017 0.00000 -0.00526 -0.00525 -2.30226 D3 -2.29085 -0.00008 0.00000 -0.00825 -0.00825 -2.29909 D4 1.40341 -0.00018 0.00000 0.00187 0.00187 1.40529 D5 -0.46897 0.00000 0.00000 -0.00106 -0.00106 -0.47003 D6 0.31113 -0.00004 0.00000 0.00667 0.00667 0.31780 D7 3.10168 -0.00040 0.00000 0.00066 0.00066 3.10234 D8 2.33488 0.00005 0.00000 0.00546 0.00545 2.34034 D9 2.87151 -0.00001 0.00000 -0.00382 -0.00382 2.86769 D10 -0.62113 -0.00036 0.00000 -0.00983 -0.00983 -0.63096 D11 -1.38793 0.00009 0.00000 -0.00504 -0.00504 -1.39297 D12 -1.59305 -0.00008 0.00000 -0.00017 -0.00017 -1.59322 D13 1.19749 -0.00044 0.00000 -0.00618 -0.00617 1.19131 D14 0.43069 0.00001 0.00000 -0.00138 -0.00138 0.42931 D15 -0.98783 0.00006 0.00000 0.00723 0.00723 -0.98060 D16 -3.00653 -0.00002 0.00000 0.00533 0.00533 -3.00120 D17 1.15937 0.00001 0.00000 0.00448 0.00447 1.16384 D18 -3.10503 0.00002 0.00000 0.00590 0.00591 -3.09913 D19 1.15945 -0.00005 0.00000 0.00400 0.00401 1.16346 D20 -0.95784 -0.00002 0.00000 0.00315 0.00315 -0.95469 D21 -2.13393 -0.00004 0.00000 0.00521 0.00521 -2.12873 D22 -0.04615 -0.00001 0.00000 0.00179 0.00179 -0.04436 D23 -3.10632 0.00027 0.00000 0.00440 0.00440 -3.10192 D24 0.62096 0.00008 0.00000 0.00097 0.00096 0.62193 D25 -0.31554 -0.00009 0.00000 -0.00170 -0.00170 -0.31724 D26 -2.87143 -0.00028 0.00000 -0.00514 -0.00514 -2.87657 D27 -2.33962 0.00010 0.00000 0.00128 0.00128 -2.33834 D28 1.38767 -0.00009 0.00000 -0.00216 -0.00216 1.38551 D29 -0.69946 -0.00006 0.00000 0.00326 0.00326 -0.69621 D30 1.22235 -0.00009 0.00000 0.00147 0.00147 1.22382 D31 -3.13967 -0.00037 0.00000 0.00046 0.00046 -3.13921 D32 1.22325 0.00013 0.00000 0.00343 0.00342 1.22667 D33 -3.13813 0.00010 0.00000 0.00164 0.00164 -3.13650 D34 -1.21697 -0.00017 0.00000 0.00063 0.00063 -1.21634 D35 -3.13861 -0.00002 0.00000 0.00199 0.00198 -3.13663 D36 -1.21681 -0.00006 0.00000 0.00020 0.00020 -1.21661 D37 0.70436 -0.00033 0.00000 -0.00081 -0.00081 0.70355 D38 0.43080 0.00007 0.00000 -0.00086 -0.00086 0.42994 D39 -1.59898 0.00002 0.00000 0.00210 0.00210 -1.59687 D40 1.19354 -0.00007 0.00000 -0.00144 -0.00145 1.19209 D41 0.40971 0.00012 0.00000 -0.00280 -0.00280 0.40691 D42 -1.62007 0.00007 0.00000 0.00016 0.00017 -1.61991 D43 1.17244 -0.00002 0.00000 -0.00338 -0.00338 1.16906 D44 2.33951 0.00004 0.00000 0.00090 0.00089 2.34040 D45 0.30973 -0.00002 0.00000 0.00386 0.00386 0.31359 D46 3.10225 -0.00010 0.00000 0.00032 0.00031 3.10256 D47 -1.38241 -0.00005 0.00000 -0.00736 -0.00736 -1.38977 D48 2.87099 -0.00011 0.00000 -0.00440 -0.00439 2.86660 D49 -0.61968 -0.00019 0.00000 -0.00794 -0.00794 -0.62762 D50 -0.47941 -0.00003 0.00000 -0.00093 -0.00093 -0.48034 D51 0.92163 0.00001 0.00000 -0.00351 -0.00351 0.91813 D52 -1.87826 -0.00002 0.00000 -0.00112 -0.00113 -1.87939 D53 -2.33862 -0.00024 0.00000 -0.00420 -0.00420 -2.34282 D54 1.38649 -0.00011 0.00000 -0.00111 -0.00110 1.38538 D55 -3.10210 -0.00007 0.00000 -0.00268 -0.00268 -3.10478 D56 0.62301 0.00005 0.00000 0.00042 0.00042 0.62343 D57 -0.30964 -0.00011 0.00000 -0.00615 -0.00615 -0.31579 D58 -2.86771 0.00001 0.00000 -0.00305 -0.00305 -2.87077 Item Value Threshold Converged? Maximum Force 0.000639 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.012803 0.001800 NO RMS Displacement 0.003368 0.001200 NO Predicted change in Energy=-1.279275D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002620 1.227149 -0.272911 2 1 0 0.342284 2.212674 -0.012309 3 1 0 -0.138963 1.081294 -1.328473 4 6 0 0.394691 0.148246 0.507776 5 1 0 0.774283 0.346362 1.494700 6 6 0 -0.069475 -1.130699 0.227414 7 1 0 0.221935 -1.945155 0.867308 8 1 0 -0.218323 -1.416913 -0.797222 9 6 0 -1.963550 1.378689 0.193590 10 1 0 -2.259539 2.186827 -0.451682 11 1 0 -1.819896 1.670708 1.217260 12 6 0 -2.425416 0.097489 -0.080057 13 1 0 -2.809140 -0.104768 -1.064728 14 6 0 -2.027849 -0.979192 0.702959 15 1 0 -2.373859 -1.965428 0.447396 16 1 0 -1.884207 -0.829600 1.756930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076165 0.000000 3 H 1.074278 1.801084 0.000000 4 C 1.389734 2.129577 2.127716 0.000000 5 H 2.122219 2.437379 3.056869 1.075806 0.000000 6 C 2.411274 3.377152 2.705277 1.389156 2.121238 7 H 3.378467 4.251559 3.756474 2.131065 2.439214 8 H 2.704162 3.755565 2.555301 2.128034 3.057337 9 C 2.021345 2.460650 2.394626 2.678433 3.202236 10 H 2.458988 2.638787 2.547117 3.481567 4.047195 11 H 2.391620 2.545700 3.107040 2.779506 2.925855 12 C 2.680162 3.484072 2.784651 2.881168 3.574894 13 H 3.205859 4.050876 2.933624 3.577893 4.426636 14 C 3.149892 4.039449 3.455461 2.679163 3.199358 15 H 4.041556 5.004528 4.175044 3.483696 4.043763 16 H 3.448310 4.164480 4.027046 2.776678 2.918770 6 7 8 9 10 6 C 0.000000 7 H 1.075975 0.000000 8 H 1.074222 1.800980 0.000000 9 C 3.144152 4.034623 3.441354 0.000000 10 H 4.032807 4.997072 4.156068 1.075673 0.000000 11 H 3.448427 4.167254 4.019524 1.074156 1.801397 12 C 2.674592 3.475393 2.771100 1.389128 2.128604 13 H 3.198114 4.038218 2.916440 2.121091 2.435014 14 C 2.020972 2.453900 2.390926 2.413129 3.377950 15 H 2.460762 2.629616 2.548780 3.378741 4.250016 16 H 2.392348 2.543958 3.105446 2.706818 3.757349 11 12 13 14 15 11 H 0.000000 12 C 2.127135 0.000000 13 H 3.055877 1.075978 0.000000 14 C 2.707345 1.389393 2.121261 0.000000 15 H 3.757799 2.129904 2.436811 1.075964 0.000000 16 H 2.558695 2.127656 3.056572 1.074181 1.801317 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 -1.014874 -1.177262 -0.254522 2 1 0 -1.368094 -2.084843 0.203366 3 1 0 -0.867286 -1.256762 -1.315639 4 6 0 -1.413532 0.042942 0.277961 5 1 0 -1.803982 0.057826 1.280301 6 6 0 -0.939144 1.232818 -0.259537 7 1 0 -1.232069 2.164524 0.191952 8 1 0 -0.778535 1.296994 -1.319744 9 6 0 0.940444 -1.234657 0.254666 10 1 0 1.238038 -2.161332 -0.203357 11 1 0 0.785004 -1.304731 1.315203 12 6 0 1.412479 -0.041158 -0.276765 13 1 0 1.807063 -0.051537 -1.277726 14 6 0 1.013530 1.177362 0.258458 15 1 0 1.367810 2.086694 -0.194641 16 1 0 0.858636 1.252902 1.318725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915158 4.0294492 2.4701038 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 231.7182141092 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 0.000328 0.000135 0.022603 Ang= 2.59 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) = -231.619313220 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 0.000320638 0.000030364 0.000154242 2 1 -0.000288817 0.000023425 -0.000011810 3 1 -0.000220139 -0.000091805 0.000054938 4 6 -0.000769599 -0.000175938 -0.000329502 5 1 0.000069482 0.000036632 -0.000041321 6 6 -0.000069607 -0.000663641 0.000204309 7 1 0.000258310 0.000072167 0.000014883 8 1 0.000232997 0.000122357 -0.000043723 9 6 0.000229152 0.000121190 0.000154380 10 1 0.000046437 0.000298356 -0.000075276 11 1 0.000021999 0.000029961 0.000050221 12 6 0.000014311 -0.000349643 -0.000022317 13 1 0.000097732 -0.000016478 0.000055365 14 6 -0.000163712 0.000598183 -0.000105980 15 1 0.000226337 -0.000085807 -0.000085405 16 1 -0.000005521 0.000050676 0.000026998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769599 RMS 0.000225196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000618690 RMS 0.000153027 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 9 10 11 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09956 -0.00395 0.00652 0.00985 0.01587 Eigenvalues --- 0.01774 0.01892 0.01944 0.02399 0.02517 Eigenvalues --- 0.02806 0.03180 0.03443 0.03500 0.04797 Eigenvalues --- 0.05510 0.06313 0.06614 0.07319 0.08323 Eigenvalues --- 0.09248 0.10170 0.12280 0.13078 0.14230 Eigenvalues --- 0.14873 0.15437 0.25730 0.32471 0.33649 Eigenvalues --- 0.36469 0.38437 0.39156 0.39313 0.39829 Eigenvalues --- 0.39876 0.39988 0.40203 0.40447 0.44265 Eigenvalues --- 0.51167 0.52547 Eigenvectors required to have negative eigenvalues: R4 D7 R5 D6 R3 1 0.40375 -0.26562 0.21012 -0.18263 -0.17336 R17 R15 D46 R9 A13 1 0.17063 -0.16606 -0.16123 0.16043 -0.15804 RFO step: Lambda0=5.764717360D-07 Lambda=-3.95275372D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.700 Iteration 1 RMS(Cart)= 0.04800683 RMS(Int)= 0.00177266 Iteration 2 RMS(Cart)= 0.00162474 RMS(Int)= 0.00082681 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00082680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03366 0.00012 0.00000 0.00531 0.00549 2.03915 R2 2.03009 -0.00002 0.00000 0.00204 0.00235 2.03244 R3 2.62622 0.00010 0.00000 -0.00118 -0.00058 2.62563 R4 3.81979 -0.00003 0.00000 0.01471 0.01233 3.83212 R5 4.64995 -0.00021 0.00000 0.06596 0.06628 4.71624 R6 4.98659 -0.00009 0.00000 0.20126 0.20176 5.18834 R7 5.54375 -0.00009 0.00000 0.16001 0.16023 5.70398 R8 2.03298 -0.00001 0.00000 0.00228 0.00228 2.03525 R9 2.62512 0.00026 0.00000 0.00764 0.00764 2.63276 R10 5.44462 -0.00007 0.00000 -0.00487 -0.00499 5.43963 R11 2.03330 0.00002 0.00000 0.00070 0.00070 2.03400 R12 2.02999 -0.00002 0.00000 -0.00005 -0.00005 2.02994 R13 2.03273 0.00026 0.00000 0.00381 0.00418 2.03691 R14 2.02986 0.00006 0.00000 0.00089 0.00089 2.03075 R15 2.62507 0.00015 0.00000 0.00073 0.00139 2.62646 R16 2.03330 -0.00006 0.00000 0.00069 0.00038 2.03369 R17 2.62557 -0.00051 0.00000 -0.00087 -0.00087 2.62471 R18 2.03328 0.00003 0.00000 0.00077 0.00077 2.03405 R19 2.02991 0.00003 0.00000 0.00106 0.00106 2.03097 A1 1.98553 0.00003 0.00000 -0.01007 -0.01062 1.97491 A2 2.07521 0.00004 0.00000 -0.02788 -0.02890 2.04631 A3 2.07470 -0.00006 0.00000 0.01001 0.01075 2.08545 A4 1.68487 0.00003 0.00000 0.00052 -0.00083 1.68403 A5 1.77818 0.00009 0.00000 0.01919 0.01857 1.79675 A6 1.19685 0.00014 0.00000 -0.05662 -0.05780 1.13905 A7 1.65296 -0.00002 0.00000 -0.05312 -0.05350 1.59946 A8 2.06377 -0.00018 0.00000 -0.01705 -0.01699 2.04678 A9 2.10116 0.00056 0.00000 0.04486 0.04489 2.14605 A10 1.18017 -0.00005 0.00000 0.01619 0.01536 1.19553 A11 2.06303 -0.00028 0.00000 -0.02893 -0.02901 2.03401 A12 2.13623 -0.00005 0.00000 -0.00276 -0.00273 2.13350 A13 1.17618 0.00062 0.00000 0.01032 0.01134 1.18752 A14 2.07873 -0.00020 0.00000 -0.02286 -0.02331 2.05542 A15 2.07614 -0.00021 0.00000 -0.00884 -0.00929 2.06685 A16 1.98571 0.00022 0.00000 0.00570 0.00515 1.99086 A17 1.75669 0.00006 0.00000 0.03258 0.03291 1.78959 A18 1.68160 0.00002 0.00000 0.02815 0.02776 1.70936 A19 1.78027 -0.00013 0.00000 0.01276 0.01244 1.79271 A20 1.43264 -0.00001 0.00000 -0.00486 -0.00299 1.42965 A21 2.22393 -0.00007 0.00000 0.00225 -0.00096 2.22297 A22 1.98694 -0.00005 0.00000 -0.00629 -0.00771 1.97923 A23 2.07517 0.00009 0.00000 -0.02095 -0.02126 2.05391 A24 2.07480 -0.00001 0.00000 -0.01342 -0.01411 2.06069 A25 1.17897 0.00010 0.00000 0.02042 0.01929 1.19826 A26 2.14016 -0.00002 0.00000 -0.02739 -0.02783 2.11232 A27 1.17948 -0.00030 0.00000 -0.03710 -0.03618 1.14330 A28 2.06260 0.00008 0.00000 0.00105 0.00175 2.06435 A29 2.10431 -0.00027 0.00000 -0.01691 -0.01712 2.08720 A30 2.06249 0.00017 0.00000 0.00322 0.00178 2.06427 A31 1.24683 -0.00003 0.00000 -0.00634 -0.00833 1.23850 A32 2.07651 0.00017 0.00000 0.01204 0.01200 2.08851 A33 2.07523 -0.00009 0.00000 0.00164 0.00160 2.07683 A34 1.98636 0.00000 0.00000 -0.00686 -0.00690 1.97945 D1 1.40230 -0.00005 0.00000 -0.00374 -0.00327 1.39903 D2 -2.30226 -0.00005 0.00000 -0.04807 -0.04553 -2.34779 D3 -2.29909 0.00005 0.00000 -0.07740 -0.07588 -2.37498 D4 1.40529 0.00002 0.00000 -0.01990 -0.01859 1.38670 D5 -0.47003 -0.00010 0.00000 -0.04578 -0.04333 -0.51336 D6 0.31780 -0.00002 0.00000 -0.00163 -0.00179 0.31601 D7 3.10234 0.00022 0.00000 -0.01130 -0.01177 3.09057 D8 2.34034 -0.00007 0.00000 0.00497 0.00430 2.34464 D9 2.86769 0.00001 0.00000 -0.05553 -0.05479 2.81289 D10 -0.63096 0.00026 0.00000 -0.06520 -0.06477 -0.69573 D11 -1.39297 -0.00004 0.00000 -0.04892 -0.04870 -1.44167 D12 -1.59322 0.00009 0.00000 -0.03935 -0.03995 -1.63317 D13 1.19131 0.00033 0.00000 -0.04902 -0.04993 1.14139 D14 0.42931 0.00004 0.00000 -0.03274 -0.03386 0.39545 D15 -0.98060 -0.00005 0.00000 0.11109 0.11157 -0.86902 D16 -3.00120 -0.00001 0.00000 0.10326 0.10375 -2.89744 D17 1.16384 0.00002 0.00000 0.10519 0.10601 1.26985 D18 -3.09913 -0.00002 0.00000 0.09533 0.09543 -3.00370 D19 1.16346 0.00002 0.00000 0.08749 0.08760 1.25106 D20 -0.95469 0.00005 0.00000 0.08942 0.08987 -0.86482 D21 -2.12873 -0.00006 0.00000 0.08565 0.08491 -2.04381 D22 -0.04436 0.00007 0.00000 0.07734 0.07695 0.03258 D23 -3.10192 -0.00024 0.00000 -0.03513 -0.03471 -3.13664 D24 0.62193 0.00004 0.00000 0.01116 0.01140 0.63333 D25 -0.31724 0.00002 0.00000 -0.04243 -0.04236 -0.35960 D26 -2.87657 0.00031 0.00000 0.00387 0.00376 -2.87282 D27 -2.33834 -0.00021 0.00000 -0.04919 -0.04940 -2.38775 D28 1.38551 0.00007 0.00000 -0.00290 -0.00329 1.38222 D29 -0.69621 0.00004 0.00000 0.06722 0.06748 -0.62873 D30 1.22382 0.00019 0.00000 0.08498 0.08493 1.30874 D31 -3.13921 0.00024 0.00000 0.07480 0.07547 -3.06374 D32 1.22667 -0.00019 0.00000 0.05580 0.05572 1.28239 D33 -3.13650 -0.00004 0.00000 0.07355 0.07318 -3.06332 D34 -1.21634 0.00001 0.00000 0.06337 0.06372 -1.15261 D35 -3.13663 -0.00020 0.00000 0.02698 0.02740 -3.10923 D36 -1.21661 -0.00005 0.00000 0.04473 0.04485 -1.17176 D37 0.70355 0.00000 0.00000 0.03456 0.03540 0.73895 D38 0.42994 -0.00002 0.00000 -0.03455 -0.03545 0.39449 D39 -1.59687 -0.00003 0.00000 -0.01085 -0.01086 -1.60774 D40 1.19209 -0.00006 0.00000 -0.05008 -0.05065 1.14145 D41 0.40691 -0.00004 0.00000 -0.08904 -0.08891 0.31799 D42 -1.61991 -0.00004 0.00000 -0.06534 -0.06433 -1.68424 D43 1.16906 -0.00008 0.00000 -0.10458 -0.10411 1.06495 D44 2.34040 0.00000 0.00000 0.00473 0.00349 2.34390 D45 0.31359 -0.00001 0.00000 0.02842 0.02808 0.34167 D46 3.10256 -0.00004 0.00000 -0.01081 -0.01171 3.09085 D47 -1.38977 0.00003 0.00000 -0.07137 -0.07115 -1.46092 D48 2.86660 0.00003 0.00000 -0.04768 -0.04656 2.82004 D49 -0.62762 -0.00001 0.00000 -0.08691 -0.08635 -0.71396 D50 -0.48034 -0.00010 0.00000 -0.05087 -0.04914 -0.52948 D51 0.91813 0.00006 0.00000 -0.03633 -0.03621 0.88191 D52 -1.87939 0.00018 0.00000 0.00607 0.00692 -1.87247 D53 -2.34282 0.00024 0.00000 0.00904 0.00900 -2.33382 D54 1.38538 0.00009 0.00000 -0.00119 -0.00123 1.38415 D55 -3.10478 0.00012 0.00000 0.00191 0.00200 -3.10277 D56 0.62343 -0.00002 0.00000 -0.00831 -0.00823 0.61520 D57 -0.31579 0.00007 0.00000 -0.03775 -0.03779 -0.35357 D58 -2.87077 -0.00007 0.00000 -0.04797 -0.04802 -2.91879 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.188419 0.001800 NO RMS Displacement 0.048245 0.001200 NO Predicted change in Energy=-5.867714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000402 1.236241 -0.241882 2 1 0 0.379526 2.191031 0.087397 3 1 0 -0.098750 1.165990 -1.310588 4 6 0 0.380541 0.115095 0.485041 5 1 0 0.767334 0.278032 1.476904 6 6 0 -0.086353 -1.166594 0.201703 7 1 0 0.260132 -1.975031 0.822108 8 1 0 -0.241919 -1.438531 -0.825793 9 6 0 -1.982074 1.387256 0.161152 10 1 0 -2.299358 2.165777 -0.513437 11 1 0 -1.901507 1.713597 1.181855 12 6 0 -2.442169 0.097900 -0.078820 13 1 0 -2.809925 -0.137388 -1.062466 14 6 0 -2.009964 -0.945943 0.729096 15 1 0 -2.337177 -1.950298 0.522275 16 1 0 -1.837579 -0.759452 1.773405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079071 0.000000 3 H 1.075519 1.798283 0.000000 4 C 1.389425 2.113677 2.135037 0.000000 5 H 2.112300 2.395974 3.051014 1.077010 0.000000 6 C 2.444948 3.391718 2.779951 1.393197 2.107573 7 H 3.392967 4.232036 3.813556 2.120552 2.400480 8 H 2.748398 3.793921 2.653122 2.125911 3.044273 9 C 2.027871 2.495726 2.400392 2.702821 3.243582 10 H 2.494589 2.745553 2.545132 3.519107 4.114565 11 H 2.422621 2.574664 3.124433 2.872020 3.044769 12 C 2.699006 3.517214 2.854765 2.878529 3.571224 13 H 3.233208 4.112946 3.018415 3.554940 4.406559 14 C 3.121388 3.995253 3.503329 2.626762 3.125814 15 H 4.024734 4.971942 4.252199 3.413683 3.938879 16 H 3.379258 4.057527 4.030120 2.710124 2.819549 6 7 8 9 10 6 C 0.000000 7 H 1.076348 0.000000 8 H 1.074197 1.804291 0.000000 9 C 3.180809 4.095036 3.462263 0.000000 10 H 4.063682 5.047868 4.161930 1.077885 0.000000 11 H 3.542737 4.290464 4.089107 1.074628 1.799102 12 C 2.688403 3.522946 2.785622 1.389861 2.117877 13 H 3.174151 4.043984 2.888536 2.122997 2.422124 14 C 2.006766 2.494195 2.405474 2.401490 3.363100 15 H 2.404822 2.614676 2.543482 3.375763 4.244551 16 H 2.388054 2.604418 3.124597 2.688604 3.741638 11 12 13 14 15 11 H 0.000000 12 C 2.119457 0.000000 13 H 3.047679 1.076181 0.000000 14 C 2.699983 1.388934 2.122120 0.000000 15 H 3.748198 2.137160 2.453882 1.076371 0.000000 16 H 2.543618 2.128690 3.061794 1.074745 1.798066 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 -0.594828 -1.444813 -0.217117 2 1 0 -0.685355 -2.387136 0.300789 3 1 0 -0.448337 -1.556961 -1.276695 4 6 0 -1.351384 -0.381551 0.259959 5 1 0 -1.737827 -0.461284 1.262084 6 6 0 -1.281877 0.900768 -0.280248 7 1 0 -1.902286 1.663629 0.157545 8 1 0 -1.145872 1.002017 -1.340979 9 6 0 1.304249 -0.882690 0.218525 10 1 0 1.891546 -1.637518 -0.278620 11 1 0 1.256605 -1.012191 1.284257 12 6 0 1.361918 0.413066 -0.280878 13 1 0 1.707507 0.555617 -1.290042 14 6 0 0.574776 1.404174 0.291181 15 1 0 0.591492 2.399820 -0.117454 16 1 0 0.395402 1.380281 1.350582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5782842 4.0232371 2.4600955 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 231.4507983529 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= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987192 -0.001446 -0.001477 -0.159526 Ang= -18.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.617591929 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002924231 -0.000216670 -0.002224744 2 1 -0.003066689 -0.000584418 -0.000614144 3 1 -0.002134158 -0.001362473 0.000869476 4 6 0.001790024 -0.000112216 0.005013404 5 1 0.000492316 0.000679243 -0.000230156 6 6 0.002451814 0.010310431 -0.003829212 7 1 -0.003804837 -0.000679589 0.000799009 8 1 -0.001739303 -0.000967421 0.000099048 9 6 -0.006350875 0.001462786 0.000550543 10 1 0.003417976 0.000518253 0.000386598 11 1 0.004153181 0.000201789 -0.000146006 12 6 0.005984303 -0.001367645 -0.002185807 13 1 -0.000690750 -0.000200348 0.000661623 14 6 0.000139278 -0.008927651 0.000965748 15 1 -0.002794711 0.000880047 0.000179534 16 1 -0.000771801 0.000365883 -0.000294914 ------------------------------------------------------------------- Cartesian Forces: Max 0.010310431 RMS 0.002930317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008378417 RMS 0.002099192 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 11 12 13 14 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09804 -0.00136 0.00389 0.00989 0.01597 Eigenvalues --- 0.01863 0.01884 0.01997 0.02387 0.02575 Eigenvalues --- 0.02882 0.03318 0.03429 0.03547 0.04776 Eigenvalues --- 0.05458 0.06335 0.06593 0.07312 0.08256 Eigenvalues --- 0.09333 0.10124 0.12267 0.13231 0.14735 Eigenvalues --- 0.15203 0.16046 0.25703 0.32502 0.33603 Eigenvalues --- 0.36196 0.38392 0.39118 0.39289 0.39834 Eigenvalues --- 0.39875 0.39987 0.40204 0.40447 0.44198 Eigenvalues --- 0.51135 0.53113 Eigenvectors required to have negative eigenvalues: R4 D7 R5 D6 R3 1 -0.40671 0.26232 -0.21711 0.17772 0.17657 R17 R15 D57 R9 D13 1 -0.16959 0.16800 0.16542 -0.16181 0.16073 RFO step: Lambda0=1.787330528D-05 Lambda=-3.19547804D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.05456593 RMS(Int)= 0.00239279 Iteration 2 RMS(Cart)= 0.00211868 RMS(Int)= 0.00080637 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00080636 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03915 -0.00123 0.00000 -0.00036 0.00060 2.03975 R2 2.03244 -0.00044 0.00000 -0.00335 -0.00350 2.02893 R3 2.62563 -0.00305 0.00000 0.00621 0.00616 2.63179 R4 3.83212 -0.00020 0.00000 -0.05989 -0.06025 3.77187 R5 4.71624 0.00032 0.00000 0.02969 0.02893 4.74517 R6 5.18834 -0.00198 0.00000 0.05450 0.05457 5.24291 R7 5.70398 -0.00010 0.00000 -0.18796 -0.18716 5.51681 R8 2.03525 0.00007 0.00000 -0.00092 -0.00092 2.03433 R9 2.63276 -0.00634 0.00000 -0.00530 -0.00530 2.62746 R10 5.43963 -0.00078 0.00000 -0.03597 -0.03567 5.40396 R11 2.03400 -0.00025 0.00000 0.00068 0.00068 2.03468 R12 2.02994 0.00040 0.00000 0.00059 0.00059 2.03053 R13 2.03691 -0.00001 0.00000 0.00255 0.00243 2.03933 R14 2.03075 0.00023 0.00000 0.00145 0.00145 2.03220 R15 2.62646 0.00365 0.00000 0.00665 0.00576 2.63221 R16 2.03369 -0.00045 0.00000 0.00196 0.00179 2.03547 R17 2.62471 0.00520 0.00000 0.00358 0.00358 2.62828 R18 2.03405 -0.00001 0.00000 0.00012 0.00012 2.03416 R19 2.03097 -0.00035 0.00000 -0.00125 -0.00125 2.02972 A1 1.97491 0.00026 0.00000 0.00536 0.00670 1.98161 A2 2.04631 0.00023 0.00000 -0.01908 -0.01981 2.02650 A3 2.08545 0.00009 0.00000 -0.00210 -0.00321 2.08224 A4 1.68403 -0.00059 0.00000 -0.05184 -0.05213 1.63190 A5 1.79675 -0.00107 0.00000 0.02555 0.02575 1.82251 A6 1.13905 -0.00020 0.00000 -0.06518 -0.06484 1.07421 A7 1.59946 0.00124 0.00000 0.02654 0.02421 1.62367 A8 2.04678 0.00178 0.00000 0.02529 0.02544 2.07221 A9 2.14605 -0.00713 0.00000 -0.03358 -0.03468 2.11137 A10 1.19553 0.00163 0.00000 0.00043 -0.00040 1.19513 A11 2.03401 0.00445 0.00000 0.00481 0.00582 2.03983 A12 2.13350 0.00105 0.00000 0.04272 0.04180 2.17530 A13 1.18752 -0.00838 0.00000 -0.05543 -0.05510 1.13242 A14 2.05542 0.00279 0.00000 0.01869 0.01837 2.07379 A15 2.06685 0.00144 0.00000 0.01672 0.01640 2.08325 A16 1.99086 -0.00179 0.00000 -0.01257 -0.01295 1.97791 A17 1.78959 -0.00125 0.00000 -0.01855 -0.01771 1.77188 A18 1.70936 -0.00156 0.00000 -0.02995 -0.03075 1.67862 A19 1.79271 0.00045 0.00000 0.00913 0.00864 1.80135 A20 1.42965 -0.00132 0.00000 -0.05087 -0.04975 1.37990 A21 2.22297 0.00013 0.00000 -0.00357 -0.00495 2.21802 A22 1.97923 -0.00014 0.00000 0.00146 0.00097 1.98019 A23 2.05391 0.00020 0.00000 -0.00926 -0.00993 2.04398 A24 2.06069 0.00140 0.00000 0.03243 0.03308 2.09377 A25 1.19826 -0.00157 0.00000 0.01236 0.01211 1.21036 A26 2.11232 0.00035 0.00000 -0.10405 -0.10495 2.00738 A27 1.14330 0.00540 0.00000 0.04589 0.04493 1.18823 A28 2.06435 -0.00084 0.00000 -0.01333 -0.01509 2.04926 A29 2.08720 0.00487 0.00000 0.04639 0.04548 2.13267 A30 2.06427 -0.00335 0.00000 -0.05574 -0.05461 2.00966 A31 1.23850 0.00035 0.00000 0.05385 0.05223 1.29074 A32 2.08851 -0.00232 0.00000 -0.02821 -0.02823 2.06028 A33 2.07683 -0.00019 0.00000 0.00348 0.00346 2.08029 A34 1.97945 0.00118 0.00000 0.01946 0.01944 1.99889 D1 1.39903 -0.00040 0.00000 -0.05572 -0.05568 1.34335 D2 -2.34779 0.00051 0.00000 -0.08004 -0.08046 -2.42825 D3 -2.37498 -0.00036 0.00000 -0.08560 -0.08686 -2.46184 D4 1.38670 -0.00135 0.00000 -0.05434 -0.05510 1.33160 D5 -0.51336 0.00027 0.00000 -0.05111 -0.05207 -0.56543 D6 0.31601 -0.00058 0.00000 0.00491 0.00467 0.32068 D7 3.09057 -0.00237 0.00000 -0.00428 -0.00413 3.08644 D8 2.34464 0.00090 0.00000 0.04909 0.04811 2.39275 D9 2.81289 0.00046 0.00000 -0.01890 -0.01858 2.79431 D10 -0.69573 -0.00134 0.00000 -0.02809 -0.02738 -0.72312 D11 -1.44167 0.00194 0.00000 0.02529 0.02486 -1.41681 D12 -1.63317 -0.00093 0.00000 -0.06608 -0.06654 -1.69971 D13 1.14139 -0.00272 0.00000 -0.07527 -0.07534 1.06605 D14 0.39545 0.00056 0.00000 -0.02189 -0.02309 0.37236 D15 -0.86902 -0.00095 0.00000 0.07082 0.07008 -0.79895 D16 -2.89744 0.00003 0.00000 0.08366 0.08246 -2.81499 D17 1.26985 -0.00106 0.00000 0.05672 0.05540 1.32525 D18 -3.00370 -0.00054 0.00000 0.08373 0.08471 -2.91899 D19 1.25106 0.00044 0.00000 0.09657 0.09709 1.34816 D20 -0.86482 -0.00065 0.00000 0.06963 0.07004 -0.79479 D21 -2.04381 -0.00012 0.00000 0.07308 0.07195 -1.97187 D22 0.03258 -0.00128 0.00000 0.09851 0.10090 0.13348 D23 -3.13664 0.00291 0.00000 0.03891 0.03863 -3.09801 D24 0.63333 -0.00047 0.00000 0.00581 0.00540 0.63873 D25 -0.35960 0.00064 0.00000 0.03385 0.03402 -0.32558 D26 -2.87282 -0.00275 0.00000 0.00075 0.00080 -2.87202 D27 -2.38775 0.00335 0.00000 0.00615 0.00645 -2.38130 D28 1.38222 -0.00004 0.00000 -0.02695 -0.02678 1.35544 D29 -0.62873 -0.00055 0.00000 0.05913 0.05880 -0.56993 D30 1.30874 -0.00240 0.00000 0.06900 0.06801 1.37675 D31 -3.06374 -0.00393 0.00000 0.05226 0.05137 -3.01237 D32 1.28239 0.00224 0.00000 0.08134 0.08198 1.36437 D33 -3.06332 0.00040 0.00000 0.09122 0.09119 -2.97213 D34 -1.15261 -0.00114 0.00000 0.07448 0.07455 -1.07806 D35 -3.10923 0.00291 0.00000 0.04852 0.04806 -3.06118 D36 -1.17176 0.00107 0.00000 0.05839 0.05727 -1.11449 D37 0.73895 -0.00047 0.00000 0.04165 0.04063 0.77957 D38 0.39449 0.00016 0.00000 -0.02543 -0.02649 0.36800 D39 -1.60774 0.00025 0.00000 0.08670 0.08600 -1.52174 D40 1.14145 0.00133 0.00000 0.01086 0.00971 1.15115 D41 0.31799 0.00064 0.00000 -0.05485 -0.05411 0.26388 D42 -1.68424 0.00072 0.00000 0.05729 0.05838 -1.62586 D43 1.06495 0.00180 0.00000 -0.01855 -0.01791 1.04703 D44 2.34390 -0.00097 0.00000 -0.04620 -0.04682 2.29708 D45 0.34167 -0.00088 0.00000 0.06594 0.06568 0.40734 D46 3.09085 0.00020 0.00000 -0.00990 -0.01062 3.08023 D47 -1.46092 0.00120 0.00000 -0.00789 -0.00792 -1.46884 D48 2.82004 0.00129 0.00000 0.10425 0.10457 2.92461 D49 -0.71396 0.00237 0.00000 0.02841 0.02828 -0.68568 D50 -0.52948 0.00165 0.00000 -0.04348 -0.04341 -0.57289 D51 0.88191 -0.00060 0.00000 -0.08162 -0.08169 0.80022 D52 -1.87247 -0.00352 0.00000 -0.02986 -0.03292 -1.90539 D53 -2.33382 -0.00333 0.00000 -0.01116 -0.01080 -2.34462 D54 1.38415 -0.00119 0.00000 -0.00748 -0.00712 1.37703 D55 -3.10277 -0.00157 0.00000 -0.03354 -0.03366 -3.13643 D56 0.61520 0.00056 0.00000 -0.02986 -0.02998 0.58522 D57 -0.35357 0.00006 0.00000 -0.09994 -0.10018 -0.45375 D58 -2.91879 0.00220 0.00000 -0.09625 -0.09650 -3.01529 Item Value Threshold Converged? Maximum Force 0.008378 0.000450 NO RMS Force 0.002099 0.000300 NO Maximum Displacement 0.259097 0.001800 NO RMS Displacement 0.054352 0.001200 NO Predicted change in Energy=-1.761484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012953 1.264563 -0.208511 2 1 0 0.396062 2.203537 0.132248 3 1 0 -0.138966 1.213053 -1.273512 4 6 0 0.398640 0.129064 0.484887 5 1 0 0.830569 0.248680 1.463676 6 6 0 -0.115156 -1.124857 0.173615 7 1 0 0.196663 -1.973341 0.758548 8 1 0 -0.324525 -1.368734 -0.851694 9 6 0 -1.974891 1.376607 0.141092 10 1 0 -2.281943 2.111611 -0.586982 11 1 0 -1.892423 1.770428 1.138376 12 6 0 -2.408652 0.067773 -0.056379 13 1 0 -2.672817 -0.221064 -1.059868 14 6 0 -2.017353 -0.975995 0.775385 15 1 0 -2.388954 -1.962660 0.558327 16 1 0 -1.852947 -0.780981 1.818743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079390 0.000000 3 H 1.073666 1.800966 0.000000 4 C 1.392684 2.104234 2.134483 0.000000 5 H 2.130671 2.404779 3.059773 1.076522 0.000000 6 C 2.421940 3.367679 2.749649 1.390393 2.108378 7 H 3.385730 4.228276 3.794077 2.129739 2.415868 8 H 2.728556 3.774720 2.622591 2.133732 3.051428 9 C 1.995990 2.511038 2.323461 2.703370 3.300311 10 H 2.451335 2.774429 2.423031 3.502131 4.166946 11 H 2.366941 2.537132 3.033559 2.893112 3.136276 12 C 2.682317 3.530367 2.818608 2.859653 3.582715 13 H 3.163348 4.088747 2.919372 3.455822 4.343115 14 C 3.163190 4.043219 3.538113 2.672558 3.175568 15 H 4.080244 5.029419 4.301538 3.485883 4.009365 16 H 3.417540 4.099957 4.059056 2.770739 2.896123 6 7 8 9 10 6 C 0.000000 7 H 1.076709 0.000000 8 H 1.074510 1.797239 0.000000 9 C 3.117209 4.039684 3.353540 0.000000 10 H 3.968400 4.963947 4.001795 1.079168 0.000000 11 H 3.531589 4.303993 4.033984 1.075394 1.801386 12 C 2.595263 3.408507 2.653237 1.392907 2.115389 13 H 2.979925 3.822437 2.622014 2.117064 2.412007 14 C 2.000660 2.428342 2.380608 2.436979 3.385168 15 H 2.453584 2.593379 2.569587 3.390610 4.233541 16 H 2.417563 2.597428 3.132533 2.735793 3.786639 11 12 13 14 15 11 H 0.000000 12 C 2.143121 0.000000 13 H 3.067138 1.077126 0.000000 14 C 2.773124 1.390826 2.089906 0.000000 15 H 3.810374 2.121535 2.394220 1.076433 0.000000 16 H 2.640861 2.131964 3.045011 1.074084 1.808955 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 -1.353286 -0.795593 -0.181484 2 1 0 -2.026938 -1.452991 0.346819 3 1 0 -1.286888 -1.004304 -1.232574 4 6 0 -1.319836 0.526720 0.254335 5 1 0 -1.702372 0.758663 1.233502 6 6 0 -0.441388 1.444386 -0.310829 7 1 0 -0.416060 2.447298 0.080102 8 1 0 -0.230269 1.392465 -1.363115 9 6 0 0.479333 -1.490178 0.196713 10 1 0 0.477765 -2.415812 -0.358087 11 1 0 0.336228 -1.624594 1.254033 12 6 0 1.308015 -0.472188 -0.269305 13 1 0 1.587018 -0.496858 -1.309377 14 6 0 1.339209 0.786656 0.321234 15 1 0 2.001471 1.525347 -0.096444 16 1 0 1.187765 0.871977 1.381158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5614685 4.0913558 2.4813167 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 232.0391038636 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.946261 0.002398 0.001348 0.323391 Ang= 37.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.615989477 A.U. after 14 cycles NFock= 14 Conv=0.37D-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 0.006740222 -0.001207651 -0.002874037 2 1 -0.005883498 0.001322618 -0.001706284 3 1 0.002106979 -0.001164947 -0.000858438 4 6 -0.004276154 -0.004038993 0.003236843 5 1 -0.000123210 0.002153391 -0.000678035 6 6 0.003663233 -0.003906367 0.001430165 7 1 0.001306296 0.000249184 -0.000321875 8 1 0.000244318 0.000380184 0.000202830 9 6 -0.002081915 0.001294111 0.002942530 10 1 0.002737499 -0.000135284 0.001738658 11 1 -0.002134990 -0.002217382 0.000427839 12 6 0.002876414 -0.001596257 -0.001678970 13 1 -0.006357944 0.003161777 0.000506664 14 6 -0.001495200 0.006930678 -0.003021306 15 1 0.002840070 -0.000671023 0.000419333 16 1 -0.000162122 -0.000554040 0.000234083 ------------------------------------------------------------------- Cartesian Forces: Max 0.006930678 RMS 0.002706649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006348146 RMS 0.001650042 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09794 0.00348 0.00538 0.01009 0.01601 Eigenvalues --- 0.01862 0.01916 0.02005 0.02370 0.02614 Eigenvalues --- 0.02905 0.03320 0.03422 0.03636 0.04775 Eigenvalues --- 0.05428 0.06363 0.06598 0.07302 0.08200 Eigenvalues --- 0.09331 0.10071 0.12273 0.13235 0.14796 Eigenvalues --- 0.15277 0.17711 0.25844 0.32614 0.33534 Eigenvalues --- 0.36114 0.38446 0.39178 0.39421 0.39841 Eigenvalues --- 0.39884 0.39989 0.40204 0.40445 0.44074 Eigenvalues --- 0.51139 0.53703 Eigenvectors required to have negative eigenvalues: R4 D7 R5 R3 D6 1 -0.41197 0.26007 -0.21699 0.17820 0.17662 R15 R17 R9 D27 D46 1 0.17031 -0.16938 -0.16157 0.15923 0.15834 RFO step: Lambda0=3.323446930D-06 Lambda=-4.71389519D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05262186 RMS(Int)= 0.00244370 Iteration 2 RMS(Cart)= 0.00198148 RMS(Int)= 0.00099318 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00099318 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03975 0.00043 0.00000 -0.00569 -0.00473 2.03502 R2 2.02893 0.00086 0.00000 0.00111 0.00109 2.03003 R3 2.63179 0.00265 0.00000 -0.00464 -0.00425 2.62754 R4 3.77187 0.00234 0.00000 0.04448 0.04267 3.81454 R5 4.74517 -0.00096 0.00000 -0.06106 -0.06142 4.68376 R6 5.24291 -0.00203 0.00000 -0.15879 -0.15845 5.08446 R7 5.51681 0.00152 0.00000 0.09516 0.09613 5.61294 R8 2.03433 -0.00043 0.00000 -0.00084 -0.00084 2.03349 R9 2.62746 0.00074 0.00000 -0.00284 -0.00284 2.62462 R10 5.40396 0.00227 0.00000 0.03231 0.03224 5.43620 R11 2.03468 0.00001 0.00000 -0.00105 -0.00105 2.03363 R12 2.03053 -0.00033 0.00000 -0.00043 -0.00043 2.03010 R13 2.03933 -0.00120 0.00000 -0.00453 -0.00448 2.03485 R14 2.03220 -0.00058 0.00000 -0.00164 -0.00164 2.03056 R15 2.63221 -0.00324 0.00000 -0.00396 -0.00424 2.62797 R16 2.03547 -0.00008 0.00000 -0.00148 -0.00171 2.03376 R17 2.62828 -0.00537 0.00000 -0.00270 -0.00270 2.62558 R18 2.03416 -0.00045 0.00000 -0.00065 -0.00065 2.03351 R19 2.02972 0.00010 0.00000 0.00015 0.00015 2.02987 A1 1.98161 -0.00090 0.00000 -0.00174 -0.00066 1.98095 A2 2.02650 0.00127 0.00000 0.03509 0.03325 2.05975 A3 2.08224 0.00026 0.00000 -0.00073 -0.00115 2.08110 A4 1.63190 0.00056 0.00000 0.04178 0.04048 1.67238 A5 1.82251 0.00044 0.00000 -0.03134 -0.03129 1.79122 A6 1.07421 0.00194 0.00000 0.08305 0.08275 1.15696 A7 1.62367 -0.00071 0.00000 0.00963 0.00654 1.63020 A8 2.07221 -0.00112 0.00000 -0.00913 -0.00869 2.06352 A9 2.11137 0.00447 0.00000 -0.00161 -0.00275 2.10862 A10 1.19513 -0.00145 0.00000 -0.00308 -0.00445 1.19068 A11 2.03983 -0.00250 0.00000 0.01492 0.01548 2.05531 A12 2.17530 -0.00067 0.00000 -0.03037 -0.03099 2.14431 A13 1.13242 0.00635 0.00000 0.02973 0.03119 1.16361 A14 2.07379 -0.00098 0.00000 0.00298 0.00297 2.07676 A15 2.08325 -0.00024 0.00000 -0.00533 -0.00534 2.07791 A16 1.97791 0.00060 0.00000 0.00639 0.00638 1.98429 A17 1.77188 0.00039 0.00000 -0.00901 -0.00792 1.76396 A18 1.67862 0.00076 0.00000 0.00015 -0.00104 1.67758 A19 1.80135 -0.00066 0.00000 -0.00838 -0.00930 1.79205 A20 1.37990 0.00116 0.00000 0.02456 0.02680 1.40670 A21 2.21802 -0.00005 0.00000 0.01315 0.00980 2.22782 A22 1.98019 0.00079 0.00000 0.00352 0.00347 1.98367 A23 2.04398 -0.00004 0.00000 0.02093 0.02089 2.06487 A24 2.09377 -0.00100 0.00000 -0.01462 -0.01405 2.07972 A25 1.21036 0.00122 0.00000 -0.01973 -0.02043 1.18993 A26 2.00738 0.00128 0.00000 0.10938 0.10822 2.11559 A27 1.18823 -0.00399 0.00000 -0.01117 -0.01141 1.17682 A28 2.04926 0.00091 0.00000 0.01342 0.01227 2.06153 A29 2.13267 -0.00341 0.00000 -0.01903 -0.02002 2.11265 A30 2.00966 0.00248 0.00000 0.03971 0.03868 2.04833 A31 1.29074 -0.00081 0.00000 -0.04235 -0.04501 1.24572 A32 2.06028 0.00280 0.00000 0.01267 0.01267 2.07295 A33 2.08029 -0.00020 0.00000 -0.00326 -0.00325 2.07704 A34 1.99889 -0.00150 0.00000 -0.00979 -0.00978 1.98911 D1 1.34335 0.00006 0.00000 0.04074 0.04072 1.38407 D2 -2.42825 0.00104 0.00000 0.08648 0.08744 -2.34081 D3 -2.46184 0.00302 0.00000 0.11277 0.11202 -2.34982 D4 1.33160 0.00162 0.00000 0.05146 0.05122 1.38282 D5 -0.56543 0.00070 0.00000 0.06284 0.06339 -0.50203 D6 0.32068 -0.00052 0.00000 -0.00891 -0.00924 0.31144 D7 3.08644 0.00151 0.00000 0.00686 0.00636 3.09280 D8 2.39275 -0.00171 0.00000 -0.04373 -0.04524 2.34751 D9 2.79431 0.00012 0.00000 0.04031 0.04142 2.83573 D10 -0.72312 0.00216 0.00000 0.05608 0.05702 -0.66610 D11 -1.41681 -0.00107 0.00000 0.00549 0.00542 -1.41139 D12 -1.69971 0.00117 0.00000 0.07080 0.07007 -1.62964 D13 1.06605 0.00321 0.00000 0.08657 0.08567 1.15172 D14 0.37236 -0.00002 0.00000 0.03598 0.03407 0.40643 D15 -0.79895 -0.00019 0.00000 -0.10815 -0.10885 -0.90780 D16 -2.81499 -0.00131 0.00000 -0.10990 -0.11048 -2.92547 D17 1.32525 -0.00032 0.00000 -0.09204 -0.09268 1.23258 D18 -2.91899 -0.00076 0.00000 -0.11436 -0.11348 -3.03246 D19 1.34816 -0.00188 0.00000 -0.11612 -0.11511 1.23305 D20 -0.79479 -0.00089 0.00000 -0.09825 -0.09731 -0.89209 D21 -1.97187 -0.00142 0.00000 -0.09498 -0.09636 -2.06822 D22 0.13348 -0.00049 0.00000 -0.12342 -0.12127 0.01221 D23 -3.09801 -0.00163 0.00000 -0.00965 -0.00939 -3.10740 D24 0.63873 -0.00071 0.00000 -0.01909 -0.01883 0.61990 D25 -0.32558 0.00062 0.00000 0.00095 0.00117 -0.32440 D26 -2.87202 0.00154 0.00000 -0.00849 -0.00827 -2.88029 D27 -2.38130 -0.00134 0.00000 0.03015 0.02967 -2.35163 D28 1.35544 -0.00042 0.00000 0.02071 0.02023 1.37567 D29 -0.56993 -0.00079 0.00000 -0.07749 -0.07754 -0.64747 D30 1.37675 0.00038 0.00000 -0.09353 -0.09485 1.28191 D31 -3.01237 0.00143 0.00000 -0.08174 -0.08174 -3.09411 D32 1.36437 -0.00291 0.00000 -0.08567 -0.08525 1.27912 D33 -2.97213 -0.00174 0.00000 -0.10170 -0.10256 -3.07469 D34 -1.07806 -0.00069 0.00000 -0.08992 -0.08946 -1.16752 D35 -3.06118 -0.00214 0.00000 -0.04108 -0.04078 -3.10196 D36 -1.11449 -0.00098 0.00000 -0.05712 -0.05809 -1.17258 D37 0.77957 0.00008 0.00000 -0.04533 -0.04498 0.73459 D38 0.36800 0.00034 0.00000 0.04017 0.03857 0.40657 D39 -1.52174 -0.00144 0.00000 -0.07415 -0.07482 -1.59655 D40 1.15115 -0.00076 0.00000 0.01874 0.01712 1.16828 D41 0.26388 0.00102 0.00000 0.08348 0.08475 0.34863 D42 -1.62586 -0.00076 0.00000 -0.03083 -0.02863 -1.65449 D43 1.04703 -0.00009 0.00000 0.06205 0.06331 1.11034 D44 2.29708 0.00039 0.00000 0.03322 0.03215 2.32923 D45 0.40734 -0.00139 0.00000 -0.08109 -0.08123 0.32611 D46 3.08023 -0.00072 0.00000 0.01179 0.01071 3.09094 D47 -1.46884 0.00025 0.00000 0.05139 0.05132 -1.41752 D48 2.92461 -0.00153 0.00000 -0.06293 -0.06207 2.86254 D49 -0.68568 -0.00086 0.00000 0.02996 0.02987 -0.65582 D50 -0.57289 -0.00050 0.00000 0.05551 0.05714 -0.51575 D51 0.80022 0.00184 0.00000 0.08473 0.08500 0.88522 D52 -1.90539 0.00276 0.00000 0.01353 0.01184 -1.89355 D53 -2.34462 0.00204 0.00000 -0.00286 -0.00299 -2.34761 D54 1.37703 0.00050 0.00000 0.00096 0.00082 1.37785 D55 -3.13643 0.00107 0.00000 0.02193 0.02199 -3.11444 D56 0.58522 -0.00047 0.00000 0.02574 0.02580 0.61102 D57 -0.45375 0.00139 0.00000 0.10680 0.10688 -0.34688 D58 -3.01529 -0.00016 0.00000 0.11061 0.11069 -2.90460 Item Value Threshold Converged? Maximum Force 0.006348 0.000450 NO RMS Force 0.001650 0.000300 NO Maximum Displacement 0.219244 0.001800 NO RMS Displacement 0.052698 0.001200 NO Predicted change in Energy=-3.157889D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000164 1.240185 -0.249680 2 1 0 0.361910 2.210136 0.046997 3 1 0 -0.121954 1.135005 -1.311765 4 6 0 0.394751 0.138322 0.500987 5 1 0 0.786992 0.309135 1.488364 6 6 0 -0.082990 -1.131896 0.205486 7 1 0 0.216677 -1.959064 0.825242 8 1 0 -0.251092 -1.400336 -0.821045 9 6 0 -1.969447 1.377825 0.170205 10 1 0 -2.270773 2.159881 -0.505874 11 1 0 -1.847315 1.708701 1.185201 12 6 0 -2.423978 0.085915 -0.071280 13 1 0 -2.788836 -0.147530 -1.056486 14 6 0 -2.022450 -0.976314 0.729263 15 1 0 -2.376540 -1.964882 0.494061 16 1 0 -1.864761 -0.807400 1.778275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076886 0.000000 3 H 1.074244 1.798963 0.000000 4 C 1.390432 2.121226 2.132236 0.000000 5 H 2.122911 2.423229 3.057608 1.076077 0.000000 6 C 2.416787 3.375238 2.728078 1.388889 2.116416 7 H 3.381942 4.243700 3.775544 2.129761 2.430991 8 H 2.713290 3.763613 2.585622 2.128932 3.055041 9 C 2.018568 2.478538 2.380847 2.689836 3.236912 10 H 2.463458 2.690578 2.513415 3.493634 4.092941 11 H 2.385700 2.535275 3.088824 2.821541 2.998377 12 C 2.690842 3.505350 2.817571 2.876712 3.576681 13 H 3.217951 4.086987 2.970240 3.555651 4.412635 14 C 3.156290 4.037837 3.497907 2.671589 3.181443 15 H 4.058858 5.012959 4.237153 3.479019 4.020912 16 H 3.432659 4.130486 4.044584 2.762471 2.891798 6 7 8 9 10 6 C 0.000000 7 H 1.076153 0.000000 8 H 1.074283 1.800345 0.000000 9 C 3.139851 4.042653 3.413723 0.000000 10 H 4.015995 4.992493 4.105312 1.076796 0.000000 11 H 3.484491 4.223996 4.029772 1.074529 1.800726 12 C 2.653278 3.458143 2.737248 1.390664 2.124542 13 H 3.143747 3.981917 2.839912 2.121998 2.428108 14 C 2.014957 2.447182 2.391853 2.420192 3.379785 15 H 2.457135 2.614286 2.562371 3.382942 4.245553 16 H 2.398681 2.562614 3.116402 2.715153 3.766554 11 12 13 14 15 11 H 0.000000 12 C 2.131835 0.000000 13 H 3.058957 1.076219 0.000000 14 C 2.729077 1.389398 2.112612 0.000000 15 H 3.775311 2.127823 2.424242 1.076088 0.000000 16 H 2.585112 2.128753 3.053720 1.074161 1.803022 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 -1.096084 -1.115719 -0.227261 2 1 0 -1.523693 -1.973574 0.263574 3 1 0 -0.972929 -1.245445 -1.286508 4 6 0 -1.407602 0.144460 0.270943 5 1 0 -1.805264 0.213421 1.268466 6 6 0 -0.843088 1.287191 -0.280872 7 1 0 -1.080065 2.245294 0.148065 8 1 0 -0.662336 1.320912 -1.339303 9 6 0 0.861269 -1.299770 0.230461 10 1 0 1.102762 -2.225865 -0.263016 11 1 0 0.721898 -1.400025 1.291186 12 6 0 1.404472 -0.122881 -0.273333 13 1 0 1.779252 -0.128393 -1.282172 14 6 0 1.083518 1.109646 0.281907 15 1 0 1.505156 1.999139 -0.152824 16 1 0 0.920307 1.176972 1.341459 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5787714 4.0403332 2.4681591 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 231.6844684621 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= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990768 -0.000413 -0.000163 -0.135565 Ang= -15.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.618972871 A.U. after 12 cycles NFock= 12 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 0.001753583 -0.000414591 -0.000940684 2 1 -0.001842990 0.000429643 -0.000327481 3 1 -0.000158152 -0.000940671 -0.000002216 4 6 -0.001142720 -0.000348898 0.000856631 5 1 -0.000036637 0.000522697 -0.000174548 6 6 0.000631801 -0.001433234 0.000391983 7 1 0.000378221 0.000099234 -0.000025601 8 1 0.000049234 0.000138321 0.000033234 9 6 -0.000804988 0.000246921 0.000993913 10 1 0.000928475 0.000115937 0.000427366 11 1 -0.000159798 -0.000718888 0.000130317 12 6 0.000964360 -0.000080468 -0.000904148 13 1 -0.001034444 0.000950719 0.000153662 14 6 -0.000244091 0.001742281 -0.000700577 15 1 0.000717403 -0.000176326 0.000038312 16 1 0.000000744 -0.000132676 0.000049837 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842990 RMS 0.000724551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001530291 RMS 0.000429735 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 10 11 12 13 14 16 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 --- -0.09715 0.00165 0.00735 0.01005 0.01603 Eigenvalues --- 0.01793 0.01897 0.01965 0.02401 0.02618 Eigenvalues --- 0.02882 0.03298 0.03445 0.03607 0.04795 Eigenvalues --- 0.05502 0.06414 0.06616 0.07339 0.08337 Eigenvalues --- 0.09394 0.10144 0.12283 0.13258 0.14812 Eigenvalues --- 0.15323 0.18531 0.25827 0.32694 0.33845 Eigenvalues --- 0.36374 0.38540 0.39167 0.39363 0.39849 Eigenvalues --- 0.39884 0.39995 0.40206 0.40449 0.44270 Eigenvalues --- 0.51240 0.54041 Eigenvectors required to have negative eigenvalues: R4 D7 R5 D6 R3 1 -0.40554 0.26136 -0.21307 0.17918 0.17494 R17 R15 D57 R9 D13 1 -0.16952 0.16820 0.16273 -0.16209 0.15750 RFO step: Lambda0=3.714552228D-07 Lambda=-7.56080461D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03602101 RMS(Int)= 0.00099538 Iteration 2 RMS(Cart)= 0.00085889 RMS(Int)= 0.00045965 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00045965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03502 0.00031 0.00000 -0.00238 -0.00233 2.03269 R2 2.03003 0.00014 0.00000 -0.00075 -0.00064 2.02939 R3 2.62754 0.00049 0.00000 -0.00100 -0.00059 2.62694 R4 3.81454 0.00039 0.00000 -0.01748 -0.01860 3.79594 R5 4.68376 -0.00039 0.00000 -0.07365 -0.07336 4.61040 R6 5.08446 -0.00068 0.00000 -0.15625 -0.15597 4.92848 R7 5.61294 -0.00015 0.00000 -0.18793 -0.18802 5.42492 R8 2.03349 -0.00009 0.00000 -0.00046 -0.00046 2.03303 R9 2.62462 0.00064 0.00000 -0.00065 -0.00065 2.62397 R10 5.43620 0.00027 0.00000 -0.00414 -0.00433 5.43187 R11 2.03363 0.00001 0.00000 -0.00028 -0.00028 2.03335 R12 2.03010 -0.00007 0.00000 -0.00037 -0.00037 2.02973 R13 2.03485 -0.00020 0.00000 -0.00153 -0.00137 2.03349 R14 2.03056 -0.00012 0.00000 -0.00084 -0.00084 2.02973 R15 2.62797 -0.00095 0.00000 -0.00503 -0.00443 2.62354 R16 2.03376 0.00002 0.00000 -0.00157 -0.00168 2.03208 R17 2.62558 -0.00131 0.00000 -0.00326 -0.00326 2.62232 R18 2.03351 -0.00008 0.00000 -0.00035 -0.00035 2.03316 R19 2.02987 0.00003 0.00000 -0.00010 -0.00010 2.02977 A1 1.98095 -0.00012 0.00000 0.01324 0.01288 1.99383 A2 2.05975 0.00026 0.00000 0.01656 0.01586 2.07562 A3 2.08110 0.00004 0.00000 -0.00997 -0.00928 2.07182 A4 1.67238 0.00010 0.00000 0.00442 0.00399 1.67637 A5 1.79122 0.00014 0.00000 -0.00408 -0.00477 1.78645 A6 1.15696 0.00051 0.00000 0.04943 0.04890 1.20586 A7 1.63020 -0.00007 0.00000 0.04241 0.04228 1.67248 A8 2.06352 -0.00025 0.00000 0.00177 0.00165 2.06517 A9 2.10862 0.00105 0.00000 -0.00442 -0.00430 2.10432 A10 1.19068 -0.00041 0.00000 -0.02080 -0.02115 1.16953 A11 2.05531 -0.00061 0.00000 0.00531 0.00524 2.06055 A12 2.14431 -0.00015 0.00000 0.00180 0.00164 2.14595 A13 1.16361 0.00153 0.00000 0.02227 0.02262 1.18624 A14 2.07676 -0.00032 0.00000 0.00063 0.00062 2.07738 A15 2.07791 -0.00007 0.00000 -0.00049 -0.00050 2.07741 A16 1.98429 0.00023 0.00000 0.00429 0.00428 1.98856 A17 1.76396 0.00011 0.00000 -0.01582 -0.01560 1.74836 A18 1.67758 0.00006 0.00000 0.01137 0.01095 1.68852 A19 1.79205 -0.00025 0.00000 -0.02053 -0.02073 1.77132 A20 1.40670 0.00019 0.00000 0.03194 0.03290 1.43960 A21 2.22782 -0.00005 0.00000 -0.00596 -0.00784 2.21999 A22 1.98367 0.00022 0.00000 0.00789 0.00780 1.99147 A23 2.06487 0.00000 0.00000 0.01047 0.01050 2.07537 A24 2.07972 -0.00017 0.00000 -0.00351 -0.00356 2.07616 A25 1.18993 0.00031 0.00000 -0.00743 -0.00817 1.18176 A26 2.11559 0.00036 0.00000 -0.00171 -0.00195 2.11365 A27 1.17682 -0.00116 0.00000 0.00268 0.00330 1.18012 A28 2.06153 0.00030 0.00000 0.00031 0.00073 2.06227 A29 2.11265 -0.00098 0.00000 -0.01020 -0.01040 2.10225 A30 2.04833 0.00067 0.00000 0.00990 0.00960 2.05793 A31 1.24572 -0.00026 0.00000 0.02300 0.02219 1.26791 A32 2.07295 0.00065 0.00000 0.00662 0.00661 2.07956 A33 2.07704 -0.00002 0.00000 -0.00038 -0.00040 2.07664 A34 1.98911 -0.00034 0.00000 -0.00180 -0.00182 1.98730 D1 1.38407 -0.00003 0.00000 0.00258 0.00261 1.38668 D2 -2.34081 0.00027 0.00000 0.03100 0.03225 -2.30856 D3 -2.34982 0.00079 0.00000 0.05762 0.05874 -2.29108 D4 1.38282 0.00041 0.00000 0.01906 0.02006 1.40288 D5 -0.50203 0.00017 0.00000 0.02402 0.02589 -0.47615 D6 0.31144 -0.00016 0.00000 -0.00048 -0.00052 0.31092 D7 3.09280 0.00031 0.00000 0.00891 0.00873 3.10153 D8 2.34751 -0.00045 0.00000 -0.00706 -0.00732 2.34019 D9 2.83573 0.00011 0.00000 0.03814 0.03844 2.87417 D10 -0.66610 0.00057 0.00000 0.04753 0.04770 -0.61840 D11 -1.41139 -0.00019 0.00000 0.03157 0.03164 -1.37974 D12 -1.62964 0.00033 0.00000 0.03717 0.03684 -1.59280 D13 1.15172 0.00080 0.00000 0.04656 0.04609 1.19781 D14 0.40643 0.00004 0.00000 0.03059 0.03004 0.43647 D15 -0.90780 -0.00020 0.00000 -0.08119 -0.08103 -0.98883 D16 -2.92547 -0.00047 0.00000 -0.08909 -0.08865 -3.01412 D17 1.23258 -0.00024 0.00000 -0.08369 -0.08293 1.14965 D18 -3.03246 -0.00030 0.00000 -0.07103 -0.07130 -3.10376 D19 1.23305 -0.00058 0.00000 -0.07894 -0.07892 1.15413 D20 -0.89209 -0.00035 0.00000 -0.07353 -0.07320 -0.96529 D21 -2.06822 -0.00042 0.00000 -0.06066 -0.06089 -2.12911 D22 0.01221 -0.00012 0.00000 -0.04591 -0.04632 -0.03412 D23 -3.10740 -0.00039 0.00000 0.01082 0.01100 -3.09640 D24 0.61990 -0.00014 0.00000 0.00127 0.00144 0.62134 D25 -0.32440 0.00015 0.00000 0.01947 0.01952 -0.30488 D26 -2.88029 0.00039 0.00000 0.00992 0.00996 -2.87033 D27 -2.35163 -0.00039 0.00000 0.01024 0.01002 -2.34161 D28 1.37567 -0.00015 0.00000 0.00069 0.00046 1.37613 D29 -0.64747 -0.00030 0.00000 -0.05468 -0.05452 -0.70199 D30 1.28191 0.00013 0.00000 -0.05766 -0.05729 1.22462 D31 -3.09411 0.00027 0.00000 -0.04414 -0.04381 -3.13791 D32 1.27912 -0.00079 0.00000 -0.06413 -0.06425 1.21487 D33 -3.07469 -0.00036 0.00000 -0.06711 -0.06701 3.14148 D34 -1.16752 -0.00022 0.00000 -0.05359 -0.05353 -1.22105 D35 -3.10196 -0.00068 0.00000 -0.04620 -0.04607 3.13516 D36 -1.17258 -0.00025 0.00000 -0.04919 -0.04884 -1.22142 D37 0.73459 -0.00011 0.00000 -0.03567 -0.03535 0.69924 D38 0.40657 0.00011 0.00000 0.02737 0.02665 0.43322 D39 -1.59655 -0.00037 0.00000 0.03241 0.03233 -1.56422 D40 1.16828 -0.00025 0.00000 0.03463 0.03424 1.20251 D41 0.34863 0.00034 0.00000 0.06702 0.06685 0.41548 D42 -1.65449 -0.00014 0.00000 0.07205 0.07253 -1.58196 D43 1.11034 -0.00002 0.00000 0.07428 0.07443 1.18477 D44 2.32923 0.00009 0.00000 -0.00078 -0.00144 2.32780 D45 0.32611 -0.00040 0.00000 0.00425 0.00424 0.33035 D46 3.09094 -0.00027 0.00000 0.00648 0.00615 3.09709 D47 -1.41752 0.00026 0.00000 0.02801 0.02784 -1.38968 D48 2.86254 -0.00022 0.00000 0.03305 0.03352 2.89606 D49 -0.65582 -0.00010 0.00000 0.03527 0.03543 -0.62038 D50 -0.51575 -0.00014 0.00000 0.03281 0.03342 -0.48233 D51 0.88522 0.00057 0.00000 0.02294 0.02275 0.90798 D52 -1.89355 0.00081 0.00000 0.02508 0.02519 -1.86837 D53 -2.34761 0.00052 0.00000 0.01662 0.01649 -2.33112 D54 1.37785 0.00010 0.00000 0.00905 0.00892 1.38678 D55 -3.11444 0.00031 0.00000 0.01323 0.01338 -3.10106 D56 0.61102 -0.00012 0.00000 0.00566 0.00581 0.61683 D57 -0.34688 0.00035 0.00000 0.01349 0.01346 -0.33342 D58 -2.90460 -0.00007 0.00000 0.00592 0.00589 -2.89871 Item Value Threshold Converged? Maximum Force 0.001530 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.124164 0.001800 NO RMS Displacement 0.036038 0.001200 NO Predicted change in Energy=-4.485195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016744 1.222210 -0.274334 2 1 0 0.323601 2.209467 -0.016413 3 1 0 -0.169359 1.069300 -1.326285 4 6 0 0.391214 0.145539 0.504626 5 1 0 0.781447 0.345152 1.487120 6 6 0 -0.065414 -1.136979 0.231318 7 1 0 0.232753 -1.945639 0.875483 8 1 0 -0.219978 -1.428376 -0.790868 9 6 0 -1.961851 1.383697 0.200487 10 1 0 -2.248720 2.194425 -0.446322 11 1 0 -1.818100 1.670235 1.225616 12 6 0 -2.422484 0.104776 -0.081667 13 1 0 -2.779974 -0.098128 -1.075328 14 6 0 -2.029914 -0.972480 0.700021 15 1 0 -2.369258 -1.959825 0.440101 16 1 0 -1.886863 -0.825693 1.754395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075655 0.000000 3 H 1.073906 1.805203 0.000000 4 C 1.390118 2.129754 2.125985 0.000000 5 H 2.123454 2.438423 3.056742 1.075835 0.000000 6 C 2.413260 3.378077 2.702702 1.388546 2.119180 7 H 3.379290 4.250723 3.754908 2.129712 2.433699 8 H 2.708084 3.758877 2.554920 2.128161 3.055729 9 C 2.008725 2.439720 2.375480 2.676276 3.203074 10 H 2.440594 2.608042 2.522693 3.474405 4.042267 11 H 2.386517 2.533830 3.097042 2.779495 2.929484 12 C 2.659580 3.460486 2.748809 2.874421 3.575478 13 H 3.165490 4.009797 2.870745 3.551347 4.409802 14 C 3.133511 4.022077 3.425850 2.673950 3.203034 15 H 4.021205 4.984265 4.139477 3.472309 4.041796 16 H 3.436130 4.151398 4.003923 2.773959 2.926122 6 7 8 9 10 6 C 0.000000 7 H 1.076004 0.000000 8 H 1.074089 1.802568 0.000000 9 C 3.154557 4.044303 3.453210 0.000000 10 H 4.040331 5.004499 4.166436 1.076074 0.000000 11 H 3.455573 4.171707 4.027603 1.074085 1.804324 12 C 2.682479 3.488642 2.775708 1.388320 2.128333 13 H 3.186749 4.036767 2.898975 2.119631 2.435915 14 C 2.026327 2.469309 2.388820 2.409510 3.375096 15 H 2.455272 2.638223 2.533205 3.376764 4.249479 16 H 2.394647 2.553338 3.101627 2.702158 3.754359 11 12 13 14 15 11 H 0.000000 12 C 2.127188 0.000000 13 H 3.057229 1.075329 0.000000 14 C 2.702787 1.387670 2.116352 0.000000 15 H 3.754750 2.130177 2.435391 1.075901 0.000000 16 H 2.552252 2.126919 3.055213 1.074111 1.801758 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 -0.822673 -1.304097 -0.258207 2 1 0 -1.035914 -2.255450 0.196204 3 1 0 -0.651422 -1.349920 -1.317381 4 6 0 -1.402664 -0.159010 0.275472 5 1 0 -1.800136 -0.206049 1.274084 6 6 0 -1.113697 1.091548 -0.254303 7 1 0 -1.543452 1.964856 0.204422 8 1 0 -0.960433 1.186241 -1.313175 9 6 0 1.106452 -1.089880 0.259059 10 1 0 1.525404 -1.967320 -0.201934 11 1 0 0.963120 -1.177743 1.319905 12 6 0 1.400214 0.155945 -0.278580 13 1 0 1.765258 0.199284 -1.289122 14 6 0 0.835272 1.304321 0.257799 15 1 0 1.047588 2.255210 -0.198596 16 1 0 0.672567 1.357916 1.318161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5944754 4.0475651 2.4783221 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 231.9777635368 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994483 -0.001062 -0.000118 -0.104890 Ang= -12.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.619242953 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 -0.001506934 0.000572153 0.000485545 2 1 0.000825440 0.000122892 -0.000804107 3 1 0.001200538 0.000605157 -0.000439470 4 6 0.000561195 -0.001746487 0.000351866 5 1 -0.000111212 0.000356428 -0.000020279 6 6 0.001140631 0.001806618 -0.000543981 7 1 -0.000434556 -0.000007065 0.000027989 8 1 0.000266260 -0.000031961 -0.000036654 9 6 0.002451275 0.001229232 -0.000626762 10 1 -0.000346978 0.000256268 0.000631486 11 1 -0.000819310 0.000249849 0.000129786 12 6 0.000098220 -0.003321455 0.000325024 13 1 -0.001267259 0.000363030 -0.000173450 14 6 -0.001665450 -0.000544173 0.000656056 15 1 -0.000091957 0.000040173 -0.000036421 16 1 -0.000299902 0.000049341 0.000073373 ------------------------------------------------------------------- Cartesian Forces: Max 0.003321455 RMS 0.000920855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002010655 RMS 0.000460154 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 9 10 11 13 14 15 16 17 18 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 --- -0.10110 0.00345 0.00728 0.00920 0.01610 Eigenvalues --- 0.01825 0.01867 0.01973 0.02443 0.02661 Eigenvalues --- 0.03002 0.03285 0.03531 0.03631 0.04803 Eigenvalues --- 0.05552 0.06457 0.06640 0.07371 0.08401 Eigenvalues --- 0.09430 0.10193 0.12288 0.13267 0.14814 Eigenvalues --- 0.15316 0.18722 0.25934 0.32732 0.34037 Eigenvalues --- 0.36542 0.38675 0.39193 0.39436 0.39859 Eigenvalues --- 0.39887 0.40004 0.40206 0.40451 0.44258 Eigenvalues --- 0.51270 0.54157 Eigenvectors required to have negative eigenvalues: R4 D7 R5 D6 R3 1 0.40881 -0.25503 0.23013 -0.17139 -0.17132 R17 R15 R9 D25 D57 1 0.17033 -0.16702 0.16468 -0.15954 -0.15850 RFO step: Lambda0=5.493074249D-05 Lambda=-2.09519266D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00848179 RMS(Int)= 0.00006931 Iteration 2 RMS(Cart)= 0.00006239 RMS(Int)= 0.00003440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03269 0.00010 0.00000 0.00050 0.00050 2.03319 R2 2.02939 0.00025 0.00000 0.00066 0.00065 2.03004 R3 2.62694 0.00027 0.00000 -0.00148 -0.00150 2.62545 R4 3.79594 -0.00016 0.00000 0.02303 0.02309 3.81903 R5 4.61040 0.00017 0.00000 0.03323 0.03323 4.64364 R6 4.92848 -0.00011 0.00000 0.04434 0.04435 4.97284 R7 5.42492 0.00123 0.00000 0.09393 0.09391 5.51883 R8 2.03303 0.00001 0.00000 0.00003 0.00003 2.03307 R9 2.62397 -0.00184 0.00000 0.00137 0.00137 2.62534 R10 5.43187 0.00117 0.00000 0.01208 0.01208 5.44394 R11 2.03335 -0.00010 0.00000 -0.00005 -0.00005 2.03330 R12 2.02973 0.00001 0.00000 0.00018 0.00018 2.02991 R13 2.03349 -0.00004 0.00000 -0.00007 -0.00009 2.03340 R14 2.02973 0.00008 0.00000 0.00020 0.00020 2.02993 R15 2.62354 0.00201 0.00000 0.00146 0.00144 2.62498 R16 2.03208 0.00021 0.00000 0.00106 0.00108 2.03315 R17 2.62232 0.00016 0.00000 0.00287 0.00287 2.62519 R18 2.03316 0.00000 0.00000 0.00010 0.00010 2.03326 R19 2.02977 0.00004 0.00000 0.00008 0.00008 2.02986 A1 1.99383 -0.00010 0.00000 -0.00658 -0.00659 1.98724 A2 2.07562 0.00005 0.00000 0.00113 0.00117 2.07678 A3 2.07182 -0.00013 0.00000 0.00277 0.00274 2.07456 A4 1.67637 0.00011 0.00000 0.00568 0.00574 1.68211 A5 1.78645 0.00005 0.00000 -0.00798 -0.00797 1.77848 A6 1.20586 -0.00011 0.00000 -0.00411 -0.00410 1.20175 A7 1.67248 -0.00004 0.00000 -0.01301 -0.01305 1.65943 A8 2.06517 -0.00012 0.00000 -0.00158 -0.00154 2.06363 A9 2.10432 -0.00029 0.00000 -0.00139 -0.00140 2.10293 A10 1.16953 0.00025 0.00000 0.00862 0.00863 1.17816 A11 2.06055 0.00044 0.00000 0.00169 0.00165 2.06220 A12 2.14595 -0.00009 0.00000 -0.00792 -0.00792 2.13804 A13 1.18624 -0.00030 0.00000 -0.00664 -0.00663 1.17960 A14 2.07738 0.00036 0.00000 -0.00019 -0.00020 2.07718 A15 2.07741 -0.00021 0.00000 -0.00236 -0.00237 2.07504 A16 1.98856 -0.00010 0.00000 -0.00175 -0.00176 1.98680 A17 1.74836 -0.00009 0.00000 0.00692 0.00691 1.75527 A18 1.68852 0.00039 0.00000 -0.00585 -0.00586 1.68266 A19 1.77132 0.00025 0.00000 0.00628 0.00625 1.77758 A20 1.43960 0.00036 0.00000 -0.00391 -0.00392 1.43568 A21 2.21999 0.00024 0.00000 0.00223 0.00222 2.22220 A22 1.99147 -0.00025 0.00000 -0.00461 -0.00460 1.98686 A23 2.07537 0.00016 0.00000 0.00203 0.00195 2.07732 A24 2.07616 -0.00023 0.00000 -0.00176 -0.00171 2.07445 A25 1.18176 -0.00043 0.00000 -0.00279 -0.00279 1.17897 A26 2.11365 -0.00018 0.00000 0.02369 0.02368 2.13733 A27 1.18012 0.00150 0.00000 -0.00103 -0.00108 1.17904 A28 2.06227 -0.00059 0.00000 0.00122 0.00116 2.06343 A29 2.10225 0.00102 0.00000 0.00022 0.00017 2.10241 A30 2.05793 -0.00024 0.00000 0.00508 0.00502 2.06295 A31 1.26791 0.00030 0.00000 -0.01801 -0.01802 1.24989 A32 2.07956 -0.00010 0.00000 -0.00257 -0.00259 2.07697 A33 2.07664 -0.00015 0.00000 -0.00191 -0.00192 2.07472 A34 1.98730 0.00010 0.00000 -0.00054 -0.00056 1.98674 D1 1.38668 0.00018 0.00000 0.01251 0.01249 1.39917 D2 -2.30856 -0.00017 0.00000 0.00858 0.00855 -2.30001 D3 -2.29108 -0.00028 0.00000 -0.00295 -0.00296 -2.29404 D4 1.40288 0.00001 0.00000 0.00152 0.00150 1.40438 D5 -0.47615 -0.00008 0.00000 0.00665 0.00659 -0.46956 D6 0.31092 0.00034 0.00000 0.00498 0.00497 0.31589 D7 3.10153 0.00053 0.00000 0.00123 0.00122 3.10275 D8 2.34019 0.00036 0.00000 -0.00046 -0.00045 2.33974 D9 2.87417 -0.00002 0.00000 -0.00210 -0.00212 2.87205 D10 -0.61840 0.00017 0.00000 -0.00585 -0.00588 -0.62428 D11 -1.37974 0.00000 0.00000 -0.00754 -0.00755 -1.38729 D12 -1.59280 0.00010 0.00000 0.00076 0.00078 -1.59202 D13 1.19781 0.00029 0.00000 -0.00299 -0.00298 1.19483 D14 0.43647 0.00012 0.00000 -0.00468 -0.00465 0.43182 D15 -0.98883 -0.00010 0.00000 0.00086 0.00079 -0.98804 D16 -3.01412 0.00008 0.00000 0.00564 0.00559 -3.00853 D17 1.14965 0.00013 0.00000 0.00766 0.00760 1.15724 D18 -3.10376 -0.00001 0.00000 -0.00183 -0.00187 -3.10563 D19 1.15413 0.00016 0.00000 0.00294 0.00294 1.15707 D20 -0.96529 0.00021 0.00000 0.00496 0.00494 -0.96034 D21 -2.12911 -0.00010 0.00000 -0.00555 -0.00555 -2.13466 D22 -0.03412 -0.00039 0.00000 -0.01060 -0.01059 -0.04470 D23 -3.09640 0.00008 0.00000 -0.00699 -0.00699 -3.10339 D24 0.62134 -0.00001 0.00000 0.00162 0.00161 0.62295 D25 -0.30488 0.00015 0.00000 -0.01136 -0.01137 -0.31625 D26 -2.87033 0.00006 0.00000 -0.00276 -0.00277 -2.87310 D27 -2.34161 0.00046 0.00000 0.00065 0.00066 -2.34095 D28 1.37613 0.00037 0.00000 0.00925 0.00926 1.38539 D29 -0.70199 0.00034 0.00000 0.00138 0.00139 -0.70061 D30 1.22462 -0.00053 0.00000 -0.00359 -0.00362 1.22100 D31 -3.13791 -0.00004 0.00000 -0.00323 -0.00321 -3.14112 D32 1.21487 0.00034 0.00000 0.00581 0.00579 1.22066 D33 3.14148 -0.00053 0.00000 0.00084 0.00078 -3.14092 D34 -1.22105 -0.00004 0.00000 0.00120 0.00119 -1.21985 D35 3.13516 0.00073 0.00000 0.00579 0.00582 3.14097 D36 -1.22142 -0.00014 0.00000 0.00082 0.00081 -1.22061 D37 0.69924 0.00035 0.00000 0.00118 0.00122 0.70046 D38 0.43322 -0.00005 0.00000 -0.00154 -0.00156 0.43166 D39 -1.56422 0.00021 0.00000 -0.02748 -0.02751 -1.59173 D40 1.20251 0.00070 0.00000 -0.00706 -0.00712 1.19540 D41 0.41548 -0.00009 0.00000 -0.00348 -0.00348 0.41200 D42 -1.58196 0.00016 0.00000 -0.02942 -0.02943 -1.61139 D43 1.18477 0.00065 0.00000 -0.00900 -0.00904 1.17574 D44 2.32780 0.00008 0.00000 0.01173 0.01174 2.33953 D45 0.33035 0.00033 0.00000 -0.01421 -0.01421 0.31614 D46 3.09709 0.00082 0.00000 0.00621 0.00618 3.10327 D47 -1.38968 -0.00059 0.00000 0.00216 0.00217 -1.38751 D48 2.89606 -0.00034 0.00000 -0.02378 -0.02378 2.87228 D49 -0.62038 0.00015 0.00000 -0.00336 -0.00339 -0.62378 D50 -0.48233 0.00040 0.00000 0.00345 0.00335 -0.47898 D51 0.90798 -0.00052 0.00000 0.01088 0.01075 0.91873 D52 -1.86837 -0.00127 0.00000 -0.00798 -0.00814 -1.87651 D53 -2.33112 -0.00020 0.00000 -0.00893 -0.00894 -2.34005 D54 1.38678 0.00003 0.00000 0.00065 0.00063 1.38741 D55 -3.10106 -0.00018 0.00000 -0.00270 -0.00270 -3.10376 D56 0.61683 0.00006 0.00000 0.00688 0.00687 0.62370 D57 -0.33342 0.00023 0.00000 0.01686 0.01688 -0.31654 D58 -2.89871 0.00047 0.00000 0.02644 0.02645 -2.87226 Item Value Threshold Converged? Maximum Force 0.002011 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.051000 0.001800 NO RMS Displacement 0.008486 0.001200 NO Predicted change in Energy=-7.923898D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004600 1.224880 -0.275264 2 1 0 0.338778 2.211473 -0.017724 3 1 0 -0.147073 1.075785 -1.329537 4 6 0 0.393876 0.147769 0.506578 5 1 0 0.775578 0.347947 1.492323 6 6 0 -0.067845 -1.133005 0.229989 7 1 0 0.227581 -1.944254 0.872113 8 1 0 -0.215392 -1.421606 -0.794123 9 6 0 -1.963630 1.379929 0.196297 10 1 0 -2.257587 2.191707 -0.445920 11 1 0 -1.817921 1.667795 1.220891 12 6 0 -2.425938 0.099758 -0.081147 13 1 0 -2.806962 -0.101100 -1.067064 14 6 0 -2.028767 -0.977341 0.701130 15 1 0 -2.372987 -1.963795 0.444041 16 1 0 -1.886752 -0.828257 1.755367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075919 0.000000 3 H 1.074253 1.801858 0.000000 4 C 1.389327 2.129977 2.127242 0.000000 5 H 2.121804 2.437984 3.056784 1.075853 0.000000 6 C 2.412240 3.378200 2.705024 1.389270 2.120865 7 H 3.378430 4.251381 3.756097 2.130218 2.437036 8 H 2.705094 3.756216 2.555053 2.127432 3.056333 9 C 2.020943 2.457306 2.391768 2.678120 3.201239 10 H 2.457606 2.631512 2.545649 3.480688 4.044295 11 H 2.392235 2.545801 3.105945 2.777187 2.922655 12 C 2.677024 3.479514 2.775668 2.880811 3.575906 13 H 3.199751 4.042869 2.920438 3.575423 4.425686 14 C 3.146486 4.036156 3.446695 2.678231 3.201050 15 H 4.036621 4.999976 4.164051 3.481113 4.044318 16 H 3.446931 4.163747 4.021006 2.777294 2.922438 6 7 8 9 10 6 C 0.000000 7 H 1.075976 0.000000 8 H 1.074182 1.801591 0.000000 9 C 3.148011 4.038357 3.447589 0.000000 10 H 4.038011 5.001944 4.165073 1.076028 0.000000 11 H 3.448062 4.165648 4.021539 1.074193 1.801679 12 C 2.679013 3.482506 2.776580 1.389080 2.130176 13 H 3.201552 4.045501 2.921382 2.121494 2.438154 14 C 2.022726 2.460744 2.391962 2.411602 3.378009 15 H 2.459616 2.635637 2.546024 3.377787 4.251299 16 H 2.393339 2.548723 3.105706 2.704200 3.755445 11 12 13 14 15 11 H 0.000000 12 C 2.126905 0.000000 13 H 3.056457 1.075898 0.000000 14 C 2.703951 1.389188 2.121296 0.000000 15 H 3.755002 2.129995 2.437500 1.075953 0.000000 16 H 2.553562 2.127138 3.056414 1.074155 1.801513 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 -0.967824 -1.213124 -0.256931 2 1 0 -1.284428 -2.135208 0.198176 3 1 0 -0.811830 -1.283098 -1.317492 4 6 0 -1.413482 -0.010625 0.277496 5 1 0 -1.805754 -0.013136 1.279283 6 6 0 -0.987530 1.199036 -0.256692 7 1 0 -1.319420 2.116028 0.197948 8 1 0 -0.831376 1.271881 -1.316964 9 6 0 0.986633 -1.198631 0.256977 10 1 0 1.317073 -2.116210 -0.197659 11 1 0 0.832284 -1.270593 1.317584 12 6 0 1.413205 0.010282 -0.277915 13 1 0 1.804782 0.013398 -1.280019 14 6 0 0.968843 1.212906 0.256954 15 1 0 1.286286 2.134978 -0.197675 16 1 0 0.813308 1.282898 1.317482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5920908 4.0291731 2.4703984 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 231.7268630435 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998589 0.000626 0.000013 0.053092 Ang= 6.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.619320908 A.U. after 11 cycles NFock= 11 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 -0.000195582 0.000067870 0.000016823 2 1 0.000019718 0.000061690 -0.000063476 3 1 0.000110487 0.000048167 0.000012356 4 6 -0.000305664 -0.000332320 -0.000015713 5 1 0.000041777 0.000094191 -0.000043744 6 6 0.000010126 0.000195524 -0.000120095 7 1 -0.000136934 -0.000006302 0.000044259 8 1 0.000115681 -0.000015333 -0.000032407 9 6 0.000284403 0.000263158 -0.000040779 10 1 0.000023061 -0.000010579 0.000033321 11 1 -0.000059016 0.000048458 0.000024097 12 6 0.000197472 -0.000382866 0.000090364 13 1 -0.000015436 0.000040323 0.000047134 14 6 -0.000175267 -0.000011192 0.000011591 15 1 0.000092674 -0.000056686 -0.000010131 16 1 -0.000007501 -0.000004104 0.000046400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382866 RMS 0.000126965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294965 RMS 0.000060811 Search for a saddle point. Step number 23 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 9 10 11 13 14 15 16 17 18 19 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.10042 0.00353 0.00739 0.00831 0.01618 Eigenvalues --- 0.01879 0.01930 0.02050 0.02412 0.02646 Eigenvalues --- 0.02957 0.03303 0.03556 0.03734 0.04790 Eigenvalues --- 0.05567 0.06423 0.06661 0.07389 0.08483 Eigenvalues --- 0.09482 0.10169 0.12293 0.13258 0.14822 Eigenvalues --- 0.15307 0.18988 0.26035 0.32678 0.34048 Eigenvalues --- 0.36550 0.38637 0.39181 0.39402 0.39856 Eigenvalues --- 0.39886 0.40007 0.40207 0.40452 0.44385 Eigenvalues --- 0.51279 0.54392 Eigenvectors required to have negative eigenvalues: R4 D7 R5 D6 R3 1 0.40692 -0.26126 0.21058 -0.18578 -0.17369 R17 R15 R9 D46 D13 1 0.17020 -0.16601 0.16374 -0.15526 -0.15243 RFO step: Lambda0=3.188426425D-07 Lambda=-2.62605966D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097255 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03319 0.00007 0.00000 0.00012 0.00011 2.03331 R2 2.03004 -0.00004 0.00000 -0.00005 -0.00005 2.02999 R3 2.62545 0.00004 0.00000 -0.00040 -0.00040 2.62504 R4 3.81903 -0.00008 0.00000 0.00180 0.00180 3.82083 R5 4.64364 -0.00002 0.00000 0.00146 0.00146 4.64509 R6 4.97284 -0.00003 0.00000 0.00039 0.00039 4.97323 R7 5.51883 0.00004 0.00000 0.00262 0.00262 5.52144 R8 2.03307 -0.00001 0.00000 -0.00004 -0.00004 2.03303 R9 2.62534 -0.00014 0.00000 0.00001 0.00001 2.62534 R10 5.44394 -0.00023 0.00000 -0.00146 -0.00146 5.44249 R11 2.03330 -0.00001 0.00000 -0.00006 -0.00006 2.03324 R12 2.02991 0.00002 0.00000 0.00007 0.00007 2.02998 R13 2.03340 0.00000 0.00000 -0.00022 -0.00022 2.03318 R14 2.02993 0.00003 0.00000 0.00007 0.00007 2.03000 R15 2.62498 0.00029 0.00000 0.00027 0.00027 2.62525 R16 2.03315 -0.00005 0.00000 -0.00006 -0.00006 2.03310 R17 2.62519 0.00006 0.00000 0.00015 0.00015 2.62534 R18 2.03326 0.00002 0.00000 0.00003 0.00003 2.03329 R19 2.02986 0.00004 0.00000 0.00016 0.00016 2.03002 A1 1.98724 -0.00003 0.00000 -0.00088 -0.00088 1.98636 A2 2.07678 0.00007 0.00000 0.00107 0.00107 2.07785 A3 2.07456 -0.00004 0.00000 0.00031 0.00031 2.07486 A4 1.68211 0.00006 0.00000 0.00027 0.00027 1.68238 A5 1.77848 -0.00007 0.00000 -0.00104 -0.00104 1.77745 A6 1.20175 -0.00002 0.00000 -0.00002 -0.00002 1.20174 A7 1.65943 -0.00003 0.00000 -0.00083 -0.00083 1.65860 A8 2.06363 -0.00005 0.00000 -0.00039 -0.00039 2.06324 A9 2.10293 -0.00008 0.00000 -0.00008 -0.00008 2.10285 A10 1.17816 0.00010 0.00000 0.00129 0.00129 1.17945 A11 2.06220 0.00012 0.00000 0.00064 0.00064 2.06284 A12 2.13804 -0.00001 0.00000 -0.00023 -0.00023 2.13780 A13 1.17960 -0.00015 0.00000 -0.00083 -0.00083 1.17877 A14 2.07718 0.00010 0.00000 0.00019 0.00019 2.07737 A15 2.07504 -0.00007 0.00000 -0.00067 -0.00067 2.07438 A16 1.98680 -0.00001 0.00000 -0.00029 -0.00029 1.98651 A17 1.75527 0.00000 0.00000 -0.00071 -0.00071 1.75456 A18 1.68266 0.00005 0.00000 0.00034 0.00034 1.68300 A19 1.77758 -0.00004 0.00000 0.00016 0.00016 1.77773 A20 1.43568 0.00004 0.00000 0.00009 0.00009 1.43577 A21 2.22220 -0.00002 0.00000 0.00004 0.00004 2.22224 A22 1.98686 -0.00002 0.00000 -0.00033 -0.00033 1.98654 A23 2.07732 0.00002 0.00000 0.00016 0.00016 2.07748 A24 2.07445 -0.00001 0.00000 0.00028 0.00028 2.07473 A25 1.17897 0.00000 0.00000 0.00020 0.00020 1.17917 A26 2.13733 -0.00001 0.00000 -0.00075 -0.00076 2.13657 A27 1.17904 0.00004 0.00000 0.00014 0.00014 1.17918 A28 2.06343 -0.00006 0.00000 -0.00046 -0.00046 2.06297 A29 2.10241 0.00005 0.00000 0.00043 0.00043 2.10284 A30 2.06295 0.00000 0.00000 -0.00018 -0.00018 2.06277 A31 1.24989 0.00003 0.00000 0.00058 0.00058 1.25048 A32 2.07697 0.00009 0.00000 0.00089 0.00089 2.07786 A33 2.07472 -0.00002 0.00000 0.00020 0.00019 2.07491 A34 1.98674 -0.00004 0.00000 -0.00037 -0.00037 1.98637 D1 1.39917 0.00006 0.00000 -0.00009 -0.00009 1.39908 D2 -2.30001 0.00004 0.00000 0.00085 0.00085 -2.29917 D3 -2.29404 -0.00007 0.00000 -0.00013 -0.00013 -2.29417 D4 1.40438 -0.00009 0.00000 -0.00133 -0.00132 1.40305 D5 -0.46956 -0.00004 0.00000 -0.00036 -0.00036 -0.46992 D6 0.31589 0.00000 0.00000 -0.00118 -0.00118 0.31471 D7 3.10275 0.00000 0.00000 -0.00050 -0.00050 3.10224 D8 2.33974 0.00004 0.00000 -0.00086 -0.00086 2.33888 D9 2.87205 -0.00002 0.00000 -0.00056 -0.00056 2.87149 D10 -0.62428 -0.00002 0.00000 0.00012 0.00012 -0.62416 D11 -1.38729 0.00002 0.00000 -0.00024 -0.00024 -1.38753 D12 -1.59202 0.00000 0.00000 -0.00076 -0.00076 -1.59279 D13 1.19483 0.00000 0.00000 -0.00009 -0.00009 1.19475 D14 0.43182 0.00004 0.00000 -0.00044 -0.00044 0.43138 D15 -0.98804 0.00000 0.00000 0.00128 0.00128 -0.98676 D16 -3.00853 0.00001 0.00000 0.00168 0.00168 -3.00685 D17 1.15724 0.00001 0.00000 0.00124 0.00124 1.15848 D18 -3.10563 0.00005 0.00000 0.00113 0.00113 -3.10449 D19 1.15707 0.00005 0.00000 0.00154 0.00154 1.15861 D20 -0.96034 0.00005 0.00000 0.00110 0.00110 -0.95925 D21 -2.13466 -0.00001 0.00000 0.00063 0.00063 -2.13403 D22 -0.04470 -0.00005 0.00000 0.00077 0.00077 -0.04393 D23 -3.10339 0.00007 0.00000 -0.00006 -0.00006 -3.10345 D24 0.62295 0.00006 0.00000 0.00144 0.00144 0.62439 D25 -0.31625 0.00004 0.00000 0.00041 0.00041 -0.31584 D26 -2.87310 0.00002 0.00000 0.00191 0.00191 -2.87119 D27 -2.34095 0.00013 0.00000 0.00113 0.00113 -2.33982 D28 1.38539 0.00012 0.00000 0.00263 0.00263 1.38802 D29 -0.70061 0.00003 0.00000 0.00039 0.00039 -0.70022 D30 1.22100 -0.00004 0.00000 0.00010 0.00010 1.22109 D31 -3.14112 -0.00001 0.00000 0.00011 0.00011 -3.14102 D32 1.22066 0.00002 0.00000 0.00065 0.00065 1.22131 D33 -3.14092 -0.00004 0.00000 0.00036 0.00036 -3.14056 D34 -1.21985 -0.00002 0.00000 0.00037 0.00037 -1.21949 D35 3.14097 0.00009 0.00000 0.00103 0.00103 -3.14118 D36 -1.22061 0.00002 0.00000 0.00074 0.00074 -1.21987 D37 0.70046 0.00005 0.00000 0.00075 0.00075 0.70120 D38 0.43166 0.00002 0.00000 -0.00024 -0.00024 0.43142 D39 -1.59173 0.00002 0.00000 0.00046 0.00046 -1.59127 D40 1.19540 0.00002 0.00000 -0.00026 -0.00026 1.19514 D41 0.41200 0.00002 0.00000 -0.00043 -0.00044 0.41157 D42 -1.61139 0.00002 0.00000 0.00026 0.00026 -1.61113 D43 1.17574 0.00002 0.00000 -0.00046 -0.00046 1.17528 D44 2.33953 0.00000 0.00000 -0.00093 -0.00093 2.33860 D45 0.31614 0.00000 0.00000 -0.00024 -0.00024 0.31590 D46 3.10327 0.00001 0.00000 -0.00096 -0.00096 3.10231 D47 -1.38751 -0.00002 0.00000 -0.00084 -0.00084 -1.38835 D48 2.87228 -0.00001 0.00000 -0.00014 -0.00014 2.87214 D49 -0.62378 -0.00001 0.00000 -0.00086 -0.00086 -0.62464 D50 -0.47898 0.00001 0.00000 -0.00022 -0.00022 -0.47920 D51 0.91873 -0.00002 0.00000 -0.00055 -0.00055 0.91817 D52 -1.87651 -0.00004 0.00000 0.00003 0.00003 -1.87648 D53 -2.34005 0.00005 0.00000 0.00061 0.00061 -2.33944 D54 1.38741 0.00000 0.00000 -0.00058 -0.00058 1.38683 D55 -3.10376 0.00006 0.00000 0.00061 0.00061 -3.10315 D56 0.62370 0.00001 0.00000 -0.00058 -0.00058 0.62313 D57 -0.31654 0.00006 0.00000 -0.00016 -0.00016 -0.31670 D58 -2.87226 0.00000 0.00000 -0.00135 -0.00135 -2.87361 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.005055 0.001800 NO RMS Displacement 0.000972 0.001200 YES Predicted change in Energy=-1.153505D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003728 1.225112 -0.275180 2 1 0 0.339248 2.211928 -0.017706 3 1 0 -0.145655 1.076694 -1.329595 4 6 0 0.393248 0.147663 0.506581 5 1 0 0.774840 0.347747 1.492365 6 6 0 -0.069275 -1.132654 0.229202 7 1 0 0.224906 -1.944464 0.871138 8 1 0 -0.214730 -1.420616 -0.795429 9 6 0 -1.963798 1.379854 0.196249 10 1 0 -2.257192 2.191123 -0.446673 11 1 0 -1.818675 1.668800 1.220662 12 6 0 -2.425898 0.099308 -0.080534 13 1 0 -2.806290 -0.101825 -1.066606 14 6 0 -2.028669 -0.977744 0.701920 15 1 0 -2.371995 -1.964679 0.445416 16 1 0 -1.885979 -0.828565 1.756140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075979 0.000000 3 H 1.074226 1.801372 0.000000 4 C 1.389114 2.130490 2.127218 0.000000 5 H 2.121357 2.438284 3.056490 1.075833 0.000000 6 C 2.412003 3.378474 2.704976 1.389273 2.121250 7 H 3.378244 4.251907 3.756053 2.130314 2.437741 8 H 2.704636 3.755945 2.554733 2.127056 3.056200 9 C 2.021897 2.458078 2.392854 2.677736 3.200829 10 H 2.457780 2.631719 2.545602 3.479835 4.043652 11 H 2.393415 2.546601 3.106991 2.777836 2.923239 12 C 2.678102 3.480394 2.777579 2.880040 3.574977 13 H 3.200230 4.043273 2.921823 3.574102 4.424358 14 C 3.147648 4.037190 3.448697 2.677757 3.200218 15 H 4.037662 5.000937 4.166197 3.480273 4.043017 16 H 3.447713 4.164465 4.022499 2.776562 2.921172 6 7 8 9 10 6 C 0.000000 7 H 1.075946 0.000000 8 H 1.074219 1.801428 0.000000 9 C 3.146903 4.036953 3.447506 0.000000 10 H 4.036245 5.000051 4.163884 1.075911 0.000000 11 H 3.448411 4.165821 4.022655 1.074231 1.801422 12 C 2.677188 3.479863 2.776780 1.389224 2.130307 13 H 3.198902 4.042068 2.920432 2.121313 2.437916 14 C 2.021555 2.458004 2.393442 2.412091 3.378343 15 H 2.457953 2.631642 2.547448 3.378552 4.252022 16 H 2.392577 2.546428 3.107105 2.704890 3.756154 11 12 13 14 15 11 H 0.000000 12 C 2.127236 0.000000 13 H 3.056483 1.075868 0.000000 14 C 2.705067 1.389268 2.121229 0.000000 15 H 3.756240 2.130627 2.438247 1.075968 0.000000 16 H 2.555014 2.127400 3.056635 1.074241 1.801379 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 -0.981499 -1.203300 -0.256390 2 1 0 -1.307091 -2.122230 0.198899 3 1 0 -0.827200 -1.275671 -1.317011 4 6 0 -1.412909 0.004159 0.277993 5 1 0 -1.804674 0.005904 1.279958 6 6 0 -0.973782 1.208691 -0.257124 7 1 0 -1.294691 2.129659 0.197293 8 1 0 -0.819377 1.279050 -1.317858 9 6 0 0.974245 -1.208815 0.256545 10 1 0 1.294370 -2.129479 -0.198957 11 1 0 0.820196 -1.280174 1.317276 12 6 0 1.412934 -0.003945 -0.278041 13 1 0 1.803481 -0.004752 -1.280520 14 6 0 0.981270 1.203265 0.257100 15 1 0 1.307196 2.122523 -0.197262 16 1 0 0.826228 1.274833 1.317682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911824 4.0304705 2.4707708 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 231.7323817356 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000045 -0.000141 0.005215 Ang= 0.60 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) = -231.619321842 A.U. after 10 cycles NFock= 10 Conv=0.21D-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 -0.000104370 0.000065164 -0.000024725 2 1 0.000030230 -0.000025428 0.000044013 3 1 0.000000395 -0.000021880 -0.000003356 4 6 -0.000079382 -0.000026371 0.000010707 5 1 -0.000003056 0.000029740 0.000003657 6 6 -0.000053973 -0.000025192 -0.000011766 7 1 0.000002598 -0.000008136 0.000035710 8 1 -0.000042204 -0.000025691 -0.000006547 9 6 0.000004961 -0.000031119 0.000003230 10 1 -0.000033927 0.000021787 -0.000041382 11 1 0.000024656 -0.000007432 -0.000001575 12 6 0.000159934 0.000029474 0.000011290 13 1 -0.000051452 0.000015520 0.000032487 14 6 0.000230212 -0.000034094 0.000005303 15 1 -0.000016317 0.000017764 -0.000057458 16 1 -0.000068305 0.000025894 0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230212 RMS 0.000052877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172783 RMS 0.000032372 Search for a saddle point. Step number 24 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 9 10 11 13 14 15 16 17 18 19 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.10284 0.00028 0.00630 0.00861 0.01623 Eigenvalues --- 0.01834 0.01971 0.02082 0.02364 0.02581 Eigenvalues --- 0.03241 0.03312 0.03733 0.04404 0.04742 Eigenvalues --- 0.05667 0.06432 0.06668 0.07412 0.08657 Eigenvalues --- 0.09491 0.10163 0.12428 0.13569 0.14833 Eigenvalues --- 0.15308 0.19282 0.26101 0.32685 0.34065 Eigenvalues --- 0.36579 0.38699 0.39182 0.39425 0.39864 Eigenvalues --- 0.39887 0.40021 0.40211 0.40456 0.44239 Eigenvalues --- 0.51276 0.54719 Eigenvectors required to have negative eigenvalues: R4 D7 R5 D6 R3 1 0.40825 -0.26325 0.21187 -0.19476 -0.17288 R17 R15 R9 D46 A13 1 0.16808 -0.16596 0.16466 -0.16417 -0.15199 RFO step: Lambda0=7.436362262D-08 Lambda=-3.92609761D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00817834 RMS(Int)= 0.00006765 Iteration 2 RMS(Cart)= 0.00005757 RMS(Int)= 0.00003296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 -0.00001 0.00000 0.00061 0.00061 2.03392 R2 2.02999 0.00000 0.00000 0.00012 0.00013 2.03013 R3 2.62504 0.00004 0.00000 0.00230 0.00232 2.62737 R4 3.82083 -0.00005 0.00000 -0.00387 -0.00396 3.81687 R5 4.64509 -0.00002 0.00000 0.00973 0.00975 4.65484 R6 4.97323 0.00003 0.00000 0.03384 0.03387 5.00710 R7 5.52144 -0.00005 0.00000 0.04766 0.04765 5.56909 R8 2.03303 0.00001 0.00000 0.00031 0.00031 2.03334 R9 2.62534 0.00008 0.00000 -0.00048 -0.00048 2.62487 R10 5.44249 -0.00017 0.00000 -0.00358 -0.00358 5.43891 R11 2.03324 0.00003 0.00000 0.00053 0.00053 2.03377 R12 2.02998 0.00002 0.00000 0.00025 0.00025 2.03023 R13 2.03318 0.00005 0.00000 0.00080 0.00082 2.03400 R14 2.03000 0.00000 0.00000 0.00004 0.00004 2.03004 R15 2.62525 -0.00003 0.00000 0.00063 0.00068 2.62593 R16 2.03310 0.00000 0.00000 0.00003 0.00003 2.03312 R17 2.62534 0.00001 0.00000 -0.00092 -0.00092 2.62442 R18 2.03329 0.00000 0.00000 -0.00008 -0.00008 2.03320 R19 2.03002 -0.00001 0.00000 -0.00023 -0.00023 2.02980 A1 1.98636 0.00000 0.00000 -0.00225 -0.00231 1.98405 A2 2.07785 -0.00001 0.00000 -0.00763 -0.00767 2.07017 A3 2.07486 0.00000 0.00000 0.00256 0.00259 2.07745 A4 1.68238 0.00002 0.00000 0.00272 0.00267 1.68505 A5 1.77745 -0.00004 0.00000 0.00286 0.00283 1.78027 A6 1.20174 -0.00002 0.00000 -0.01338 -0.01343 1.18830 A7 1.65860 -0.00002 0.00000 -0.01388 -0.01387 1.64473 A8 2.06324 -0.00001 0.00000 -0.00266 -0.00267 2.06057 A9 2.10285 -0.00001 0.00000 0.00461 0.00461 2.10746 A10 1.17945 0.00001 0.00000 0.00310 0.00308 1.18253 A11 2.06284 0.00000 0.00000 -0.00148 -0.00148 2.06136 A12 2.13780 0.00001 0.00000 0.00053 0.00052 2.13833 A13 1.17877 -0.00004 0.00000 0.00023 0.00026 1.17903 A14 2.07737 -0.00004 0.00000 -0.00030 -0.00031 2.07707 A15 2.07438 0.00006 0.00000 0.00432 0.00431 2.07869 A16 1.98651 -0.00001 0.00000 -0.00020 -0.00021 1.98630 A17 1.75456 0.00001 0.00000 0.00412 0.00412 1.75868 A18 1.68300 -0.00001 0.00000 -0.00299 -0.00302 1.67998 A19 1.77773 -0.00002 0.00000 0.00418 0.00419 1.78192 A20 1.43577 -0.00001 0.00000 -0.01044 -0.01038 1.42539 A21 2.22224 -0.00002 0.00000 0.00222 0.00209 2.22433 A22 1.98654 0.00000 0.00000 -0.00073 -0.00073 1.98581 A23 2.07748 0.00000 0.00000 -0.00443 -0.00442 2.07306 A24 2.07473 0.00001 0.00000 0.00216 0.00216 2.07689 A25 1.17917 0.00003 0.00000 0.00262 0.00257 1.18174 A26 2.13657 0.00004 0.00000 0.00380 0.00377 2.14035 A27 1.17918 -0.00008 0.00000 -0.00368 -0.00364 1.17554 A28 2.06297 0.00002 0.00000 0.00059 0.00062 2.06358 A29 2.10284 -0.00004 0.00000 0.00095 0.00093 2.10378 A30 2.06277 0.00002 0.00000 -0.00106 -0.00107 2.06169 A31 1.25048 -0.00002 0.00000 -0.00735 -0.00740 1.24307 A32 2.07786 -0.00007 0.00000 -0.00393 -0.00394 2.07392 A33 2.07491 -0.00003 0.00000 -0.00126 -0.00127 2.07365 A34 1.98637 0.00006 0.00000 0.00203 0.00202 1.98839 D1 1.39908 0.00002 0.00000 0.00161 0.00162 1.40071 D2 -2.29917 0.00002 0.00000 -0.01022 -0.01010 -2.30927 D3 -2.29417 -0.00004 0.00000 -0.01671 -0.01664 -2.31081 D4 1.40305 -0.00003 0.00000 -0.00139 -0.00132 1.40173 D5 -0.46992 0.00000 0.00000 -0.00716 -0.00706 -0.47698 D6 0.31471 -0.00001 0.00000 -0.00014 -0.00015 0.31456 D7 3.10224 -0.00004 0.00000 0.00101 0.00099 3.10323 D8 2.33888 0.00001 0.00000 0.00222 0.00219 2.34107 D9 2.87149 -0.00001 0.00000 -0.01432 -0.01430 2.85719 D10 -0.62416 -0.00004 0.00000 -0.01317 -0.01316 -0.63733 D11 -1.38753 0.00001 0.00000 -0.01196 -0.01196 -1.39949 D12 -1.59279 -0.00001 0.00000 -0.00838 -0.00840 -1.60118 D13 1.19475 -0.00004 0.00000 -0.00723 -0.00726 1.18748 D14 0.43138 0.00001 0.00000 -0.00602 -0.00606 0.42532 D15 -0.98676 0.00000 0.00000 0.02291 0.02292 -0.96384 D16 -3.00685 -0.00001 0.00000 0.02357 0.02359 -2.98326 D17 1.15848 0.00000 0.00000 0.02114 0.02118 1.17966 D18 -3.10449 0.00000 0.00000 0.01862 0.01860 -3.08589 D19 1.15861 0.00000 0.00000 0.01927 0.01927 1.17788 D20 -0.95925 0.00000 0.00000 0.01685 0.01686 -0.94239 D21 -2.13403 0.00001 0.00000 0.01940 0.01936 -2.11467 D22 -0.04393 -0.00001 0.00000 0.00988 0.00982 -0.03412 D23 -3.10345 0.00003 0.00000 0.00213 0.00213 -3.10132 D24 0.62439 0.00000 0.00000 -0.00482 -0.00481 0.61958 D25 -0.31584 0.00000 0.00000 0.00303 0.00303 -0.31281 D26 -2.87119 -0.00003 0.00000 -0.00391 -0.00391 -2.87510 D27 -2.33982 0.00001 0.00000 0.00204 0.00204 -2.33778 D28 1.38802 -0.00003 0.00000 -0.00490 -0.00491 1.38311 D29 -0.70022 -0.00001 0.00000 0.01349 0.01348 -0.68673 D30 1.22109 0.00001 0.00000 0.01479 0.01481 1.23591 D31 -3.14102 -0.00002 0.00000 0.01079 0.01081 -3.13021 D32 1.22131 -0.00002 0.00000 0.01181 0.01180 1.23311 D33 -3.14056 0.00001 0.00000 0.01311 0.01313 -3.12744 D34 -1.21949 -0.00002 0.00000 0.00911 0.00912 -1.21037 D35 -3.14118 -0.00004 0.00000 0.01005 0.01004 -3.13114 D36 -1.21987 -0.00001 0.00000 0.01134 0.01137 -1.20850 D37 0.70120 -0.00004 0.00000 0.00735 0.00737 0.70857 D38 0.43142 0.00002 0.00000 -0.00551 -0.00555 0.42587 D39 -1.59127 -0.00003 0.00000 -0.01079 -0.01079 -1.60206 D40 1.19514 -0.00003 0.00000 -0.00949 -0.00950 1.18563 D41 0.41157 0.00002 0.00000 -0.01693 -0.01696 0.39460 D42 -1.61113 -0.00003 0.00000 -0.02222 -0.02221 -1.63333 D43 1.17528 -0.00004 0.00000 -0.02091 -0.02092 1.15437 D44 2.33860 0.00002 0.00000 0.00043 0.00037 2.33897 D45 0.31590 -0.00003 0.00000 -0.00486 -0.00487 0.31103 D46 3.10231 -0.00003 0.00000 -0.00355 -0.00358 3.09873 D47 -1.38835 0.00004 0.00000 -0.00530 -0.00532 -1.39367 D48 2.87214 -0.00001 0.00000 -0.01059 -0.01056 2.86158 D49 -0.62464 -0.00001 0.00000 -0.00928 -0.00927 -0.63391 D50 -0.47920 -0.00003 0.00000 -0.00937 -0.00936 -0.48857 D51 0.91817 0.00003 0.00000 -0.00410 -0.00414 0.91404 D52 -1.87648 0.00005 0.00000 -0.00579 -0.00580 -1.88228 D53 -2.33944 -0.00001 0.00000 -0.00282 -0.00283 -2.34227 D54 1.38683 0.00004 0.00000 0.00234 0.00233 1.38916 D55 -3.10315 0.00001 0.00000 -0.00133 -0.00132 -3.10447 D56 0.62313 0.00005 0.00000 0.00383 0.00383 0.62696 D57 -0.31670 0.00000 0.00000 0.00031 0.00030 -0.31640 D58 -2.87361 0.00005 0.00000 0.00546 0.00546 -2.86815 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.035144 0.001800 NO RMS Displacement 0.008184 0.001200 NO Predicted change in Energy=-1.957428D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004057 1.229178 -0.269476 2 1 0 0.345906 2.210431 0.000891 3 1 0 -0.135847 1.094372 -1.327101 4 6 0 0.391844 0.144348 0.504773 5 1 0 0.775163 0.339429 1.491070 6 6 0 -0.069742 -1.135146 0.223326 7 1 0 0.224767 -1.948728 0.863333 8 1 0 -0.222033 -1.422174 -0.800710 9 6 0 -1.965233 1.379449 0.189658 10 1 0 -2.263020 2.183448 -0.461053 11 1 0 -1.823603 1.679074 1.211510 12 6 0 -2.426200 0.096242 -0.078350 13 1 0 -2.811852 -0.111142 -1.061094 14 6 0 -2.024251 -0.976316 0.706998 15 1 0 -2.370465 -1.963083 0.453935 16 1 0 -1.881019 -0.821699 1.760239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076304 0.000000 3 H 1.074296 1.800344 0.000000 4 C 1.390344 2.127136 2.129969 0.000000 5 H 2.120933 2.430133 3.056463 1.075998 0.000000 6 C 2.416029 3.378628 2.716421 1.389021 2.120239 7 H 3.381524 4.249363 3.766763 2.130128 2.435704 8 H 2.712819 3.763102 2.572453 2.129582 3.057760 9 C 2.019801 2.463235 2.393424 2.679661 3.207037 10 H 2.459725 2.649644 2.541848 3.484115 4.054843 11 H 2.388823 2.540611 3.104020 2.786228 2.937071 12 C 2.680830 3.487211 2.793091 2.878145 3.573646 13 H 3.210425 4.060659 2.947036 3.575036 4.425295 14 C 3.146250 4.033805 3.462856 2.671011 3.191031 15 H 4.039027 5.000214 4.184930 3.474795 4.033880 16 H 3.442212 4.153109 4.030958 2.770442 2.911353 6 7 8 9 10 6 C 0.000000 7 H 1.076225 0.000000 8 H 1.074349 1.801646 0.000000 9 C 3.149160 4.040631 3.445093 0.000000 10 H 4.036324 5.001796 4.157103 1.076344 0.000000 11 H 3.460112 4.180669 4.028870 1.074252 1.801374 12 C 2.675859 3.477973 2.772317 1.389582 2.128266 13 H 3.196481 4.037474 2.914407 2.122028 2.434422 14 C 2.019721 2.455221 2.391644 2.412623 3.377197 15 H 2.456011 2.627364 2.546071 3.377363 4.247643 16 H 2.396055 2.551269 3.109866 2.705341 3.756458 11 12 13 14 15 11 H 0.000000 12 C 2.128901 0.000000 13 H 3.057162 1.075881 0.000000 14 C 2.710330 1.388782 2.120139 0.000000 15 H 3.760092 2.127735 2.433069 1.075925 0.000000 16 H 2.560911 2.126088 3.054711 1.074122 1.802428 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 -0.970521 -1.214903 -0.250084 2 1 0 -1.295388 -2.128902 0.216284 3 1 0 -0.825331 -1.299865 -1.311127 4 6 0 -1.411477 -0.005771 0.275857 5 1 0 -1.805064 -0.002859 1.277282 6 6 0 -0.983795 1.201057 -0.262690 7 1 0 -1.313077 2.120342 0.189800 8 1 0 -0.823228 1.272562 -1.322563 9 6 0 0.986403 -1.201629 0.249785 10 1 0 1.318852 -2.113678 -0.215146 11 1 0 0.836904 -1.285554 1.310267 12 6 0 1.413133 0.011616 -0.276405 13 1 0 1.808624 0.021547 -1.276910 14 6 0 0.966317 1.210875 0.262898 15 1 0 1.286985 2.133757 -0.187742 16 1 0 0.810358 1.275184 1.323690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5865055 4.0343528 2.4697013 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 231.7107268460 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000135 0.000127 -0.004542 Ang= -0.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.619290678 A.U. after 10 cycles NFock= 10 Conv=0.96D-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 0.000555380 -0.000483471 0.000063426 2 1 -0.000606284 0.000128933 -0.000080192 3 1 -0.000329820 -0.000391344 0.000084008 4 6 0.000230365 0.000180376 -0.000337377 5 1 -0.000101101 -0.000082171 -0.000025708 6 6 -0.000268633 0.000246845 0.000375523 7 1 0.000092627 0.000167919 -0.000119195 8 1 0.000180620 0.000276484 0.000058709 9 6 0.000206943 0.000553277 -0.000217424 10 1 0.000255477 0.000052977 0.000247786 11 1 -0.000082589 -0.000211659 0.000069387 12 6 0.000264275 0.000032557 -0.000190112 13 1 0.000151687 0.000149107 -0.000061296 14 6 -0.001053006 -0.000139261 -0.000185612 15 1 0.000116426 -0.000224789 0.000275212 16 1 0.000387632 -0.000255780 0.000042866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053006 RMS 0.000292927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000702111 RMS 0.000164292 Search for a saddle point. Step number 25 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 9 10 11 13 14 15 16 17 18 19 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08976 0.00278 0.00774 0.00915 0.01619 Eigenvalues --- 0.01900 0.01923 0.02073 0.02420 0.02600 Eigenvalues --- 0.03240 0.03407 0.03708 0.04429 0.04696 Eigenvalues --- 0.05643 0.06405 0.06554 0.07362 0.08616 Eigenvalues --- 0.09496 0.09985 0.12470 0.13525 0.14837 Eigenvalues --- 0.15311 0.19373 0.25425 0.32678 0.33982 Eigenvalues --- 0.36547 0.38673 0.39173 0.39417 0.39864 Eigenvalues --- 0.39887 0.40022 0.40214 0.40456 0.43994 Eigenvalues --- 0.51260 0.54772 Eigenvectors required to have negative eigenvalues: R4 D7 R5 D6 R3 1 0.42072 -0.24443 0.24407 -0.18390 -0.17149 R9 D46 R15 R17 D57 1 0.16454 -0.16410 -0.16403 0.16331 -0.16186 RFO step: Lambda0=1.675937004D-07 Lambda=-6.23431653D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00792189 RMS(Int)= 0.00006309 Iteration 2 RMS(Cart)= 0.00005230 RMS(Int)= 0.00002970 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03392 0.00010 0.00000 -0.00060 -0.00060 2.03332 R2 2.03013 0.00002 0.00000 -0.00013 -0.00012 2.03000 R3 2.62737 -0.00050 0.00000 -0.00217 -0.00215 2.62522 R4 3.81687 0.00003 0.00000 0.00295 0.00287 3.81974 R5 4.65484 -0.00014 0.00000 -0.01001 -0.01000 4.64484 R6 5.00710 -0.00026 0.00000 -0.03241 -0.03238 4.97473 R7 5.56909 -0.00011 0.00000 -0.04517 -0.04518 5.52391 R8 2.03334 -0.00007 0.00000 -0.00029 -0.00029 2.03306 R9 2.62487 -0.00070 0.00000 0.00045 0.00045 2.62532 R10 5.43891 0.00021 0.00000 0.00304 0.00304 5.44194 R11 2.03377 -0.00017 0.00000 -0.00047 -0.00047 2.03330 R12 2.03023 -0.00016 0.00000 -0.00023 -0.00023 2.03000 R13 2.03400 -0.00011 0.00000 -0.00071 -0.00070 2.03329 R14 2.03004 0.00000 0.00000 -0.00003 -0.00003 2.03001 R15 2.62593 0.00028 0.00000 -0.00069 -0.00065 2.62527 R16 2.03312 -0.00001 0.00000 -0.00003 -0.00004 2.03308 R17 2.62442 0.00039 0.00000 0.00093 0.00093 2.62535 R18 2.03320 0.00010 0.00000 0.00009 0.00009 2.03330 R19 2.02980 0.00006 0.00000 0.00020 0.00020 2.02999 A1 1.98405 0.00004 0.00000 0.00235 0.00230 1.98635 A2 2.07017 0.00006 0.00000 0.00708 0.00704 2.07721 A3 2.07745 -0.00005 0.00000 -0.00254 -0.00251 2.07494 A4 1.68505 -0.00008 0.00000 -0.00232 -0.00236 1.68269 A5 1.78027 0.00011 0.00000 -0.00250 -0.00253 1.77775 A6 1.18830 0.00012 0.00000 0.01278 0.01274 1.20104 A7 1.64473 0.00013 0.00000 0.01307 0.01308 1.65781 A8 2.06057 0.00010 0.00000 0.00248 0.00248 2.06305 A9 2.10746 -0.00015 0.00000 -0.00433 -0.00432 2.10314 A10 1.18253 0.00002 0.00000 -0.00313 -0.00315 1.17938 A11 2.06136 0.00003 0.00000 0.00135 0.00135 2.06271 A12 2.13833 0.00001 0.00000 -0.00041 -0.00041 2.13791 A13 1.17903 -0.00016 0.00000 -0.00017 -0.00014 1.17889 A14 2.07707 0.00002 0.00000 0.00010 0.00009 2.07716 A15 2.07869 -0.00039 0.00000 -0.00389 -0.00390 2.07479 A16 1.98630 0.00023 0.00000 0.00028 0.00027 1.98657 A17 1.75868 0.00003 0.00000 -0.00359 -0.00359 1.75509 A18 1.67998 0.00004 0.00000 0.00279 0.00276 1.68273 A19 1.78192 -0.00001 0.00000 -0.00404 -0.00404 1.77788 A20 1.42539 0.00008 0.00000 0.00970 0.00975 1.43514 A21 2.22433 0.00004 0.00000 -0.00185 -0.00197 2.22236 A22 1.98581 0.00004 0.00000 0.00070 0.00070 1.98651 A23 2.07306 0.00002 0.00000 0.00415 0.00416 2.07722 A24 2.07689 -0.00009 0.00000 -0.00210 -0.00210 2.07479 A25 1.18174 -0.00012 0.00000 -0.00244 -0.00248 1.17926 A26 2.14035 -0.00004 0.00000 -0.00297 -0.00299 2.13736 A27 1.17554 0.00041 0.00000 0.00342 0.00346 1.17900 A28 2.06358 -0.00004 0.00000 -0.00047 -0.00045 2.06313 A29 2.10378 0.00032 0.00000 -0.00079 -0.00080 2.10297 A30 2.06169 -0.00025 0.00000 0.00097 0.00095 2.06265 A31 1.24307 0.00002 0.00000 0.00666 0.00661 1.24969 A32 2.07392 0.00035 0.00000 0.00337 0.00337 2.07729 A33 2.07365 0.00034 0.00000 0.00111 0.00111 2.07475 A34 1.98839 -0.00044 0.00000 -0.00178 -0.00178 1.98660 D1 1.40071 -0.00009 0.00000 -0.00131 -0.00129 1.39942 D2 -2.30927 -0.00002 0.00000 0.00937 0.00948 -2.29979 D3 -2.31081 0.00019 0.00000 0.01567 0.01573 -2.29508 D4 1.40173 0.00008 0.00000 0.00154 0.00161 1.40335 D5 -0.47698 0.00001 0.00000 0.00669 0.00679 -0.47019 D6 0.31456 -0.00003 0.00000 0.00033 0.00033 0.31489 D7 3.10323 -0.00008 0.00000 -0.00090 -0.00092 3.10232 D8 2.34107 -0.00002 0.00000 -0.00185 -0.00187 2.33919 D9 2.85719 0.00008 0.00000 0.01341 0.01343 2.87062 D10 -0.63733 0.00003 0.00000 0.01217 0.01218 -0.62514 D11 -1.39949 0.00008 0.00000 0.01123 0.01123 -1.38826 D12 -1.60118 0.00004 0.00000 0.00813 0.00811 -1.59308 D13 1.18748 -0.00001 0.00000 0.00689 0.00687 1.19435 D14 0.42532 0.00004 0.00000 0.00595 0.00591 0.43123 D15 -0.96384 -0.00013 0.00000 -0.02201 -0.02200 -0.98584 D16 -2.98326 -0.00018 0.00000 -0.02271 -0.02269 -3.00595 D17 1.17966 -0.00010 0.00000 -0.02033 -0.02030 1.15937 D18 -3.08589 -0.00008 0.00000 -0.01793 -0.01794 -3.10383 D19 1.17788 -0.00013 0.00000 -0.01862 -0.01862 1.15925 D20 -0.94239 -0.00005 0.00000 -0.01625 -0.01623 -0.95862 D21 -2.11467 -0.00013 0.00000 -0.01854 -0.01857 -2.13324 D22 -0.03412 -0.00008 0.00000 -0.00966 -0.00971 -0.04383 D23 -3.10132 -0.00010 0.00000 -0.00172 -0.00172 -3.10304 D24 0.61958 0.00009 0.00000 0.00474 0.00474 0.62432 D25 -0.31281 -0.00013 0.00000 -0.00274 -0.00274 -0.31554 D26 -2.87510 0.00005 0.00000 0.00373 0.00372 -2.87137 D27 -2.33778 -0.00008 0.00000 -0.00194 -0.00194 -2.33972 D28 1.38311 0.00010 0.00000 0.00453 0.00452 1.38763 D29 -0.68673 -0.00002 0.00000 -0.01287 -0.01287 -0.69960 D30 1.23591 -0.00012 0.00000 -0.01414 -0.01411 1.22179 D31 -3.13021 -0.00019 0.00000 -0.01053 -0.01051 -3.14072 D32 1.23311 0.00012 0.00000 -0.01145 -0.01147 1.22164 D33 -3.12744 0.00001 0.00000 -0.01272 -0.01271 -3.14015 D34 -1.21037 -0.00006 0.00000 -0.00911 -0.00911 -1.21947 D35 -3.13114 0.00007 0.00000 -0.00983 -0.00983 -3.14097 D36 -1.20850 -0.00004 0.00000 -0.01110 -0.01107 -1.21957 D37 0.70857 -0.00011 0.00000 -0.00748 -0.00747 0.70110 D38 0.42587 -0.00008 0.00000 0.00542 0.00538 0.43125 D39 -1.60206 0.00001 0.00000 0.00972 0.00972 -1.59235 D40 1.18563 0.00006 0.00000 0.00899 0.00897 1.19460 D41 0.39460 -0.00003 0.00000 0.01625 0.01622 0.41083 D42 -1.63333 0.00006 0.00000 0.02054 0.02056 -1.61277 D43 1.15437 0.00011 0.00000 0.01982 0.01982 1.17418 D44 2.33897 -0.00004 0.00000 0.00014 0.00009 2.33906 D45 0.31103 0.00004 0.00000 0.00444 0.00443 0.31546 D46 3.09873 0.00010 0.00000 0.00371 0.00368 3.10241 D47 -1.39367 -0.00009 0.00000 0.00537 0.00535 -1.38832 D48 2.86158 0.00000 0.00000 0.00966 0.00969 2.87127 D49 -0.63391 0.00005 0.00000 0.00894 0.00894 -0.62497 D50 -0.48857 0.00018 0.00000 0.00891 0.00892 -0.47964 D51 0.91404 -0.00001 0.00000 0.00426 0.00424 0.91828 D52 -1.88228 -0.00018 0.00000 0.00533 0.00532 -1.87696 D53 -2.34227 -0.00003 0.00000 0.00264 0.00263 -2.33963 D54 1.38916 -0.00033 0.00000 -0.00168 -0.00169 1.38748 D55 -3.10447 0.00004 0.00000 0.00137 0.00138 -3.10309 D56 0.62696 -0.00026 0.00000 -0.00295 -0.00294 0.62402 D57 -0.31640 0.00013 0.00000 0.00036 0.00036 -0.31604 D58 -2.86815 -0.00016 0.00000 -0.00396 -0.00396 -2.87212 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.033551 0.001800 NO RMS Displacement 0.007926 0.001200 NO Predicted change in Energy=-3.142101D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004026 1.225296 -0.274989 2 1 0 0.339449 2.211775 -0.016863 3 1 0 -0.145398 1.077454 -1.329565 4 6 0 0.393173 0.147561 0.506428 5 1 0 0.774936 0.347572 1.492176 6 6 0 -0.069244 -1.132805 0.229161 7 1 0 0.225093 -1.944402 0.871349 8 1 0 -0.215189 -1.421136 -0.795304 9 6 0 -1.963630 1.379897 0.195941 10 1 0 -2.257577 2.190923 -0.447137 11 1 0 -1.818422 1.669178 1.220251 12 6 0 -2.425726 0.099258 -0.080473 13 1 0 -2.806970 -0.102095 -1.066163 14 6 0 -2.028214 -0.977756 0.701905 15 1 0 -2.371890 -1.964487 0.445062 16 1 0 -1.886007 -0.828552 1.756172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075986 0.000000 3 H 1.074232 1.801374 0.000000 4 C 1.389205 2.130188 2.127353 0.000000 5 H 2.121333 2.437643 3.056464 1.075847 0.000000 6 C 2.412273 3.378428 2.705674 1.389260 2.121169 7 H 3.378398 4.251566 3.756715 2.130195 2.437396 8 H 2.705350 3.756546 2.556024 2.127304 3.056344 9 C 2.021317 2.457943 2.392615 2.677606 3.200885 10 H 2.457755 2.632511 2.545544 3.480099 4.044133 11 H 2.392657 2.545835 3.106559 2.777771 2.923370 12 C 2.677766 3.480370 2.777948 2.879753 3.574790 13 H 3.200690 4.044129 2.923129 3.574393 4.424630 14 C 3.147236 4.036777 3.449022 2.677249 3.199792 15 H 4.037322 5.000591 4.166531 3.479955 4.042843 16 H 3.447573 4.164121 4.022978 2.776565 2.921229 6 7 8 9 10 6 C 0.000000 7 H 1.075978 0.000000 8 H 1.074228 1.801496 0.000000 9 C 3.146979 4.037035 3.447521 0.000000 10 H 4.036502 5.000297 4.164077 1.075972 0.000000 11 H 3.448622 4.166011 4.022792 1.074234 1.801459 12 C 2.677100 3.479849 2.776519 1.389236 2.130207 13 H 3.199277 4.042456 2.920712 2.121422 2.437819 14 C 2.021161 2.457744 2.392756 2.412198 3.378377 15 H 2.457741 2.631814 2.546586 3.378409 4.251650 16 H 2.392689 2.546522 3.106899 2.705105 3.756310 11 12 13 14 15 11 H 0.000000 12 C 2.127287 0.000000 13 H 3.056521 1.075860 0.000000 14 C 2.705356 1.389276 2.121157 0.000000 15 H 3.756430 2.130288 2.437540 1.075974 0.000000 16 H 2.555471 2.127297 3.056384 1.074227 1.801510 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 -0.979175 -1.205012 -0.256272 2 1 0 -1.303845 -2.124030 0.199514 3 1 0 -0.825188 -1.277710 -1.316922 4 6 0 -1.412818 0.001931 0.277707 5 1 0 -1.804862 0.003069 1.279578 6 6 0 -0.975695 1.207258 -0.257227 7 1 0 -1.298296 2.127532 0.197476 8 1 0 -0.820814 1.278310 -1.317853 9 6 0 0.976060 -1.207359 0.256344 10 1 0 1.298271 -2.127270 -0.199353 11 1 0 0.821940 -1.279352 1.317024 12 6 0 1.412843 -0.001594 -0.277816 13 1 0 1.804336 -0.001420 -1.279918 14 6 0 0.978889 1.204838 0.257250 15 1 0 1.303734 2.124376 -0.197333 16 1 0 0.824103 1.276118 1.317874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909302 4.0314922 2.4709290 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 231.7389654028 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000119 -0.000075 0.003720 Ang= 0.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.619322242 A.U. after 10 cycles NFock= 10 Conv=0.91D-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 -0.000037559 0.000031926 -0.000029615 2 1 -0.000002964 -0.000000345 0.000018849 3 1 -0.000010245 -0.000028441 0.000001974 4 6 -0.000064681 -0.000023277 -0.000005966 5 1 -0.000008080 0.000022178 -0.000000899 6 6 -0.000059059 -0.000012616 0.000012262 7 1 -0.000003754 -0.000004124 0.000007981 8 1 0.000002524 -0.000003451 -0.000004045 9 6 0.000021420 0.000017920 -0.000002207 10 1 -0.000002839 0.000004012 -0.000011195 11 1 0.000000514 -0.000009903 0.000002282 12 6 0.000109533 -0.000021842 0.000022610 13 1 -0.000013101 0.000034450 0.000008834 14 6 0.000082761 0.000002567 -0.000016296 15 1 0.000004499 -0.000005127 -0.000012253 16 1 -0.000018969 -0.000003927 0.000007686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109533 RMS 0.000027782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118884 RMS 0.000017694 Search for a saddle point. Step number 26 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 9 10 11 13 14 15 16 17 18 19 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09249 0.00264 0.00804 0.00840 0.01607 Eigenvalues --- 0.01893 0.01915 0.02089 0.02375 0.02523 Eigenvalues --- 0.03239 0.03444 0.03778 0.04443 0.04703 Eigenvalues --- 0.05719 0.06337 0.06579 0.07402 0.08661 Eigenvalues --- 0.09357 0.09900 0.12492 0.13485 0.14836 Eigenvalues --- 0.15231 0.19501 0.24798 0.32677 0.34009 Eigenvalues --- 0.36602 0.38709 0.39181 0.39437 0.39867 Eigenvalues --- 0.39888 0.40028 0.40215 0.40457 0.43267 Eigenvalues --- 0.51254 0.54922 Eigenvectors required to have negative eigenvalues: R4 D7 R5 D6 R3 1 0.41710 -0.24661 0.23038 -0.19236 -0.17264 R9 R15 R17 D46 D52 1 0.16572 -0.16489 0.16460 -0.16235 0.14854 RFO step: Lambda0=2.245662809D-08 Lambda=-2.37095411D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045128 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R2 2.03000 0.00000 0.00000 0.00001 0.00001 2.03001 R3 2.62522 0.00002 0.00000 0.00004 0.00004 2.62526 R4 3.81974 -0.00003 0.00000 -0.00034 -0.00034 3.81939 R5 4.64484 -0.00001 0.00000 -0.00024 -0.00024 4.64460 R6 4.97473 0.00001 0.00000 -0.00074 -0.00074 4.97398 R7 5.52391 -0.00003 0.00000 -0.00194 -0.00194 5.52198 R8 2.03306 0.00000 0.00000 0.00000 0.00000 2.03305 R9 2.62532 0.00004 0.00000 0.00005 0.00005 2.62537 R10 5.44194 -0.00012 0.00000 -0.00042 -0.00042 5.44153 R11 2.03330 0.00001 0.00000 0.00001 0.00001 2.03331 R12 2.03000 0.00000 0.00000 0.00002 0.00002 2.03001 R13 2.03329 0.00001 0.00000 0.00000 0.00000 2.03330 R14 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R15 2.62527 0.00000 0.00000 0.00001 0.00001 2.62528 R16 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03307 R17 2.62535 0.00001 0.00000 0.00000 0.00000 2.62535 R18 2.03330 0.00001 0.00000 0.00001 0.00001 2.03330 R19 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 A1 1.98635 0.00000 0.00000 0.00001 0.00000 1.98635 A2 2.07721 0.00001 0.00000 0.00006 0.00006 2.07728 A3 2.07494 0.00000 0.00000 -0.00005 -0.00005 2.07489 A4 1.68269 0.00001 0.00000 0.00016 0.00016 1.68285 A5 1.77775 -0.00003 0.00000 -0.00022 -0.00022 1.77753 A6 1.20104 -0.00001 0.00000 0.00020 0.00020 1.20124 A7 1.65781 -0.00001 0.00000 0.00033 0.00033 1.65814 A8 2.06305 -0.00001 0.00000 -0.00012 -0.00012 2.06293 A9 2.10314 -0.00001 0.00000 -0.00006 -0.00006 2.10308 A10 1.17938 0.00002 0.00000 -0.00012 -0.00012 1.17926 A11 2.06271 0.00001 0.00000 0.00017 0.00017 2.06288 A12 2.13791 0.00000 0.00000 -0.00005 -0.00005 2.13786 A13 1.17889 -0.00004 0.00000 0.00012 0.00012 1.17901 A14 2.07716 0.00000 0.00000 0.00002 0.00002 2.07718 A15 2.07479 0.00000 0.00000 -0.00006 -0.00007 2.07472 A16 1.98657 0.00000 0.00000 -0.00007 -0.00007 1.98650 A17 1.75509 0.00001 0.00000 0.00002 0.00002 1.75511 A18 1.68273 0.00000 0.00000 0.00017 0.00017 1.68290 A19 1.77788 -0.00002 0.00000 -0.00020 -0.00020 1.77768 A20 1.43514 0.00000 0.00000 0.00043 0.00043 1.43557 A21 2.22236 -0.00001 0.00000 -0.00016 -0.00016 2.22221 A22 1.98651 0.00000 0.00000 -0.00003 -0.00003 1.98648 A23 2.07722 0.00000 0.00000 0.00003 0.00003 2.07725 A24 2.07479 0.00000 0.00000 0.00001 0.00001 2.07479 A25 1.17926 0.00001 0.00000 -0.00012 -0.00013 1.17913 A26 2.13736 0.00002 0.00000 0.00004 0.00004 2.13739 A27 1.17900 -0.00004 0.00000 0.00003 0.00003 1.17902 A28 2.06313 0.00000 0.00000 -0.00016 -0.00016 2.06297 A29 2.10297 -0.00002 0.00000 -0.00006 -0.00006 2.10291 A30 2.06265 0.00001 0.00000 0.00021 0.00021 2.06286 A31 1.24969 -0.00001 0.00000 0.00030 0.00030 1.24999 A32 2.07729 -0.00001 0.00000 -0.00006 -0.00006 2.07723 A33 2.07475 0.00000 0.00000 -0.00006 -0.00006 2.07469 A34 1.98660 0.00000 0.00000 -0.00007 -0.00007 1.98653 D1 1.39942 0.00002 0.00000 0.00035 0.00035 1.39977 D2 -2.29979 0.00002 0.00000 0.00037 0.00037 -2.29943 D3 -2.29508 -0.00002 0.00000 0.00023 0.00023 -2.29485 D4 1.40335 -0.00003 0.00000 0.00018 0.00018 1.40353 D5 -0.47019 0.00000 0.00000 0.00035 0.00035 -0.46984 D6 0.31489 -0.00001 0.00000 0.00035 0.00035 0.31524 D7 3.10232 -0.00003 0.00000 0.00037 0.00037 3.10269 D8 2.33919 0.00000 0.00000 0.00026 0.00026 2.33945 D9 2.87062 0.00000 0.00000 0.00038 0.00038 2.87100 D10 -0.62514 -0.00002 0.00000 0.00041 0.00041 -0.62473 D11 -1.38826 0.00001 0.00000 0.00030 0.00030 -1.38797 D12 -1.59308 0.00000 0.00000 0.00042 0.00042 -1.59266 D13 1.19435 -0.00002 0.00000 0.00045 0.00045 1.19480 D14 0.43123 0.00001 0.00000 0.00033 0.00033 0.43156 D15 -0.98584 0.00000 0.00000 -0.00082 -0.00082 -0.98667 D16 -3.00595 -0.00001 0.00000 -0.00084 -0.00084 -3.00679 D17 1.15937 0.00000 0.00000 -0.00085 -0.00085 1.15852 D18 -3.10383 0.00000 0.00000 -0.00077 -0.00077 -3.10459 D19 1.15925 0.00000 0.00000 -0.00078 -0.00078 1.15847 D20 -0.95862 0.00000 0.00000 -0.00079 -0.00079 -0.95941 D21 -2.13324 0.00000 0.00000 -0.00071 -0.00071 -2.13395 D22 -0.04383 -0.00001 0.00000 -0.00068 -0.00068 -0.04451 D23 -3.10304 0.00001 0.00000 0.00026 0.00026 -3.10278 D24 0.62432 0.00001 0.00000 0.00049 0.00049 0.62480 D25 -0.31554 -0.00001 0.00000 0.00023 0.00023 -0.31531 D26 -2.87137 -0.00001 0.00000 0.00045 0.00045 -2.87092 D27 -2.33972 0.00001 0.00000 0.00028 0.00028 -2.33944 D28 1.38763 0.00001 0.00000 0.00050 0.00050 1.38814 D29 -0.69960 -0.00001 0.00000 -0.00062 -0.00062 -0.70022 D30 1.22179 0.00000 0.00000 -0.00089 -0.00089 1.22091 D31 -3.14072 -0.00001 0.00000 -0.00063 -0.00063 -3.14135 D32 1.22164 -0.00001 0.00000 -0.00081 -0.00081 1.22083 D33 -3.14015 0.00000 0.00000 -0.00108 -0.00108 -3.14123 D34 -1.21947 -0.00001 0.00000 -0.00082 -0.00082 -1.22030 D35 -3.14097 -0.00001 0.00000 -0.00053 -0.00053 -3.14150 D36 -1.21957 -0.00001 0.00000 -0.00080 -0.00080 -1.22037 D37 0.70110 -0.00002 0.00000 -0.00054 -0.00054 0.70056 D38 0.43125 0.00001 0.00000 0.00034 0.00034 0.43159 D39 -1.59235 -0.00001 0.00000 0.00032 0.00032 -1.59203 D40 1.19460 -0.00002 0.00000 0.00031 0.00031 1.19491 D41 0.41083 0.00001 0.00000 0.00078 0.00078 0.41160 D42 -1.61277 -0.00001 0.00000 0.00075 0.00075 -1.61202 D43 1.17418 -0.00002 0.00000 0.00074 0.00074 1.17492 D44 2.33906 0.00001 0.00000 0.00025 0.00025 2.33931 D45 0.31546 -0.00002 0.00000 0.00022 0.00022 0.31568 D46 3.10241 -0.00002 0.00000 0.00021 0.00021 3.10262 D47 -1.38832 0.00002 0.00000 0.00026 0.00026 -1.38806 D48 2.87127 -0.00001 0.00000 0.00024 0.00024 2.87150 D49 -0.62497 -0.00001 0.00000 0.00022 0.00022 -0.62474 D50 -0.47964 -0.00001 0.00000 0.00048 0.00048 -0.47916 D51 0.91828 0.00002 0.00000 0.00025 0.00025 0.91852 D52 -1.87696 0.00003 0.00000 0.00031 0.00031 -1.87665 D53 -2.33963 0.00000 0.00000 0.00016 0.00016 -2.33947 D54 1.38748 0.00001 0.00000 0.00054 0.00054 1.38802 D55 -3.10309 0.00001 0.00000 0.00026 0.00026 -3.10283 D56 0.62402 0.00002 0.00000 0.00064 0.00064 0.62466 D57 -0.31604 0.00000 0.00000 0.00017 0.00017 -0.31587 D58 -2.87212 0.00001 0.00000 0.00055 0.00055 -2.87156 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001688 0.001800 YES RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-1.073178D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0213 -DE/DX = 0.0 ! ! R5 R(2,9) 2.4579 -DE/DX = 0.0 ! ! R6 R(2,10) 2.6325 -DE/DX = 0.0 ! ! R7 R(3,13) 2.9231 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R9 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R10 R(4,12) 2.8798 -DE/DX = -0.0001 ! ! R11 R(6,7) 1.076 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8093 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0155 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8854 -DE/DX = 0.0 ! ! A4 A(3,1,9) 96.411 -DE/DX = 0.0 ! ! A5 A(4,1,9) 101.8573 -DE/DX = 0.0 ! ! A6 A(1,2,10) 68.8145 -DE/DX = 0.0 ! ! A7 A(1,3,13) 94.9854 -DE/DX = 0.0 ! ! A8 A(1,4,5) 118.2042 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.501 -DE/DX = 0.0 ! ! A10 A(1,4,12) 67.5733 -DE/DX = 0.0 ! ! A11 A(5,4,6) 118.1846 -DE/DX = 0.0 ! ! A12 A(5,4,12) 122.4935 -DE/DX = 0.0 ! ! A13 A(6,4,12) 67.5454 -DE/DX = 0.0 ! ! A14 A(4,6,7) 119.0122 -DE/DX = 0.0 ! ! A15 A(4,6,8) 118.8766 -DE/DX = 0.0 ! ! A16 A(7,6,8) 113.8223 -DE/DX = 0.0 ! ! A17 A(1,9,10) 100.5595 -DE/DX = 0.0 ! ! A18 A(1,9,11) 96.4136 -DE/DX = 0.0 ! ! A19 A(1,9,12) 101.8651 -DE/DX = 0.0 ! ! A20 A(2,9,11) 82.2274 -DE/DX = 0.0 ! ! A21 A(2,9,12) 127.3319 -DE/DX = 0.0 ! ! A22 A(10,9,11) 113.8186 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.0159 -DE/DX = 0.0 ! ! A24 A(11,9,12) 118.8765 -DE/DX = 0.0 ! ! A25 A(4,12,9) 67.5666 -DE/DX = 0.0 ! ! A26 A(4,12,13) 122.4616 -DE/DX = 0.0 ! ! A27 A(4,12,14) 67.5516 -DE/DX = 0.0 ! ! A28 A(9,12,13) 118.2089 -DE/DX = 0.0 ! ! A29 A(9,12,14) 120.4914 -DE/DX = 0.0 ! ! A30 A(13,12,14) 118.1811 -DE/DX = 0.0 ! ! A31 A(3,13,12) 71.6019 -DE/DX = 0.0 ! ! A32 A(12,14,15) 119.0199 -DE/DX = 0.0 ! ! A33 A(12,14,16) 118.8746 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8241 -DE/DX = 0.0 ! ! D1 D(3,1,2,10) 80.1806 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -131.7684 -DE/DX = 0.0 ! ! D3 D(2,1,3,13) -131.4983 -DE/DX = 0.0 ! ! D4 D(4,1,3,13) 80.4059 -DE/DX = 0.0 ! ! D5 D(9,1,3,13) -26.9399 -DE/DX = 0.0 ! ! D6 D(2,1,4,5) 18.0418 -DE/DX = 0.0 ! ! D7 D(2,1,4,6) 177.7496 -DE/DX = 0.0 ! ! D8 D(2,1,4,12) 134.0259 -DE/DX = 0.0 ! ! D9 D(3,1,4,5) 164.4743 -DE/DX = 0.0 ! ! D10 D(3,1,4,6) -35.818 -DE/DX = 0.0 ! ! D11 D(3,1,4,12) -79.5417 -DE/DX = 0.0 ! ! D12 D(9,1,4,5) -91.2766 -DE/DX = 0.0 ! ! D13 D(9,1,4,6) 68.4311 -DE/DX = 0.0 ! ! D14 D(9,1,4,12) 24.7074 -DE/DX = 0.0 ! ! D15 D(3,1,9,10) -56.4848 -DE/DX = 0.0 ! ! D16 D(3,1,9,11) -172.2281 -DE/DX = 0.0 ! ! D17 D(3,1,9,12) 66.4268 -DE/DX = 0.0 ! ! D18 D(4,1,9,10) -177.8363 -DE/DX = 0.0 ! ! D19 D(4,1,9,11) 66.4203 -DE/DX = 0.0 ! ! D20 D(4,1,9,12) -54.9247 -DE/DX = 0.0 ! ! D21 D(1,2,9,10) -122.2256 -DE/DX = 0.0 ! ! D22 D(1,3,13,12) -2.5111 -DE/DX = 0.0 ! ! D23 D(1,4,6,7) -177.7909 -DE/DX = 0.0 ! ! D24 D(1,4,6,8) 35.7709 -DE/DX = 0.0 ! ! D25 D(5,4,6,7) -18.0793 -DE/DX = 0.0 ! ! D26 D(5,4,6,8) -164.5175 -DE/DX = 0.0 ! ! D27 D(12,4,6,7) -134.0562 -DE/DX = 0.0 ! ! D28 D(12,4,6,8) 79.5056 -DE/DX = 0.0 ! ! D29 D(1,4,12,9) -40.0843 -DE/DX = 0.0 ! ! D30 D(1,4,12,13) 70.0035 -DE/DX = 0.0 ! ! D31 D(1,4,12,14) -179.95 -DE/DX = 0.0 ! ! D32 D(5,4,12,9) 69.9949 -DE/DX = 0.0 ! ! D33 D(5,4,12,13) -179.9173 -DE/DX = 0.0 ! ! D34 D(5,4,12,14) -69.8708 -DE/DX = 0.0 ! ! D35 D(6,4,12,9) -179.9642 -DE/DX = 0.0 ! ! D36 D(6,4,12,13) -69.8764 -DE/DX = 0.0 ! ! D37 D(6,4,12,14) 40.1701 -DE/DX = 0.0 ! ! D38 D(1,9,12,4) 24.7089 -DE/DX = 0.0 ! ! D39 D(1,9,12,13) -91.2348 -DE/DX = 0.0 ! ! D40 D(1,9,12,14) 68.4458 -DE/DX = 0.0 ! ! D41 D(2,9,12,4) 23.5388 -DE/DX = 0.0 ! ! D42 D(2,9,12,13) -92.4049 -DE/DX = 0.0 ! ! D43 D(2,9,12,14) 67.2757 -DE/DX = 0.0 ! ! D44 D(10,9,12,4) 134.0183 -DE/DX = 0.0 ! ! D45 D(10,9,12,13) 18.0746 -DE/DX = 0.0 ! ! D46 D(10,9,12,14) 177.7552 -DE/DX = 0.0 ! ! D47 D(11,9,12,4) -79.5449 -DE/DX = 0.0 ! ! D48 D(11,9,12,13) 164.5114 -DE/DX = 0.0 ! ! D49 D(11,9,12,14) -35.808 -DE/DX = 0.0 ! ! D50 D(4,12,13,3) -27.4815 -DE/DX = 0.0 ! ! D51 D(9,12,13,3) 52.6133 -DE/DX = 0.0 ! ! D52 D(14,12,13,3) -107.542 -DE/DX = 0.0 ! ! D53 D(4,12,14,15) -134.051 -DE/DX = 0.0 ! ! D54 D(4,12,14,16) 79.4966 -DE/DX = 0.0 ! ! D55 D(9,12,14,15) -177.7939 -DE/DX = 0.0 ! ! D56 D(9,12,14,16) 35.7538 -DE/DX = 0.0 ! ! D57 D(13,12,14,15) -18.1077 -DE/DX = 0.0 ! ! D58 D(13,12,14,16) -164.5601 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004026 1.225296 -0.274989 2 1 0 0.339449 2.211775 -0.016863 3 1 0 -0.145398 1.077454 -1.329565 4 6 0 0.393173 0.147561 0.506428 5 1 0 0.774936 0.347572 1.492176 6 6 0 -0.069244 -1.132805 0.229161 7 1 0 0.225093 -1.944402 0.871349 8 1 0 -0.215189 -1.421136 -0.795304 9 6 0 -1.963630 1.379897 0.195941 10 1 0 -2.257577 2.190923 -0.447137 11 1 0 -1.818422 1.669178 1.220251 12 6 0 -2.425726 0.099258 -0.080473 13 1 0 -2.806970 -0.102095 -1.066163 14 6 0 -2.028214 -0.977756 0.701905 15 1 0 -2.371890 -1.964487 0.445062 16 1 0 -1.886007 -0.828552 1.756172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075986 0.000000 3 H 1.074232 1.801374 0.000000 4 C 1.389205 2.130188 2.127353 0.000000 5 H 2.121333 2.437643 3.056464 1.075847 0.000000 6 C 2.412273 3.378428 2.705674 1.389260 2.121169 7 H 3.378398 4.251566 3.756715 2.130195 2.437396 8 H 2.705350 3.756546 2.556024 2.127304 3.056344 9 C 2.021317 2.457943 2.392615 2.677606 3.200885 10 H 2.457755 2.632511 2.545544 3.480099 4.044133 11 H 2.392657 2.545835 3.106559 2.777771 2.923370 12 C 2.677766 3.480370 2.777948 2.879753 3.574790 13 H 3.200690 4.044129 2.923129 3.574393 4.424630 14 C 3.147236 4.036777 3.449022 2.677249 3.199792 15 H 4.037322 5.000591 4.166531 3.479955 4.042843 16 H 3.447573 4.164121 4.022978 2.776565 2.921229 6 7 8 9 10 6 C 0.000000 7 H 1.075978 0.000000 8 H 1.074228 1.801496 0.000000 9 C 3.146979 4.037035 3.447521 0.000000 10 H 4.036502 5.000297 4.164077 1.075972 0.000000 11 H 3.448622 4.166011 4.022792 1.074234 1.801459 12 C 2.677100 3.479849 2.776519 1.389236 2.130207 13 H 3.199277 4.042456 2.920712 2.121422 2.437819 14 C 2.021161 2.457744 2.392756 2.412198 3.378377 15 H 2.457741 2.631814 2.546586 3.378409 4.251650 16 H 2.392689 2.546522 3.106899 2.705105 3.756310 11 12 13 14 15 11 H 0.000000 12 C 2.127287 0.000000 13 H 3.056521 1.075860 0.000000 14 C 2.705356 1.389276 2.121157 0.000000 15 H 3.756430 2.130288 2.437540 1.075974 0.000000 16 H 2.555471 2.127297 3.056384 1.074227 1.801510 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 -0.979175 -1.205012 -0.256272 2 1 0 -1.303845 -2.124030 0.199514 3 1 0 -0.825188 -1.277710 -1.316922 4 6 0 -1.412818 0.001931 0.277707 5 1 0 -1.804862 0.003069 1.279578 6 6 0 -0.975695 1.207258 -0.257227 7 1 0 -1.298296 2.127532 0.197476 8 1 0 -0.820814 1.278310 -1.317853 9 6 0 0.976060 -1.207359 0.256344 10 1 0 1.298271 -2.127270 -0.199353 11 1 0 0.821940 -1.279352 1.317024 12 6 0 1.412843 -0.001594 -0.277816 13 1 0 1.804336 -0.001420 -1.279918 14 6 0 0.978889 1.204838 0.257250 15 1 0 1.303734 2.124376 -0.197333 16 1 0 0.824103 1.276118 1.317874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909302 4.0314922 2.4709290 ********************************************************************** 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 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10048 -1.03230 -0.95513 -0.87206 Alpha occ. eigenvalues -- -0.76458 -0.74765 -0.65470 -0.63085 -0.60680 Alpha occ. eigenvalues -- -0.57224 -0.52886 -0.50793 -0.50746 -0.50302 Alpha occ. eigenvalues -- -0.47904 -0.33693 -0.28117 Alpha virt. eigenvalues -- 0.14423 0.20654 0.28005 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32784 0.33093 0.34099 0.37758 0.38022 Alpha virt. eigenvalues -- 0.38457 0.38825 0.41865 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57312 0.57359 0.88000 0.88835 0.89364 Alpha virt. eigenvalues -- 0.93599 0.97947 0.98268 1.06957 1.07129 Alpha virt. eigenvalues -- 1.07492 1.09162 1.12134 1.14684 1.20020 Alpha virt. eigenvalues -- 1.26116 1.28953 1.29578 1.31545 1.33180 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40628 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48868 1.61261 1.62736 1.67669 Alpha virt. eigenvalues -- 1.77702 1.95793 2.00031 2.28235 2.30765 Alpha virt. eigenvalues -- 2.75388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372662 0.387646 0.397085 0.438518 -0.042344 -0.112848 2 H 0.387646 0.471820 -0.024099 -0.044490 -0.002379 0.003386 3 H 0.397085 -0.024099 0.474379 -0.049729 0.002273 0.000550 4 C 0.438518 -0.044490 -0.049729 5.303498 0.407681 0.438407 5 H -0.042344 -0.002379 0.002273 0.407681 0.468686 -0.042382 6 C -0.112848 0.003386 0.000550 0.438407 -0.042382 5.372855 7 H 0.003385 -0.000062 -0.000042 -0.044484 -0.002376 0.387649 8 H 0.000558 -0.000042 0.001854 -0.049742 0.002274 0.397077 9 C 0.093302 -0.010518 -0.020960 -0.055659 0.000218 -0.018459 10 H -0.010530 -0.000289 -0.000564 0.001079 -0.000016 0.000187 11 H -0.020953 -0.000562 0.000956 -0.006366 0.000395 0.000460 12 C -0.055635 0.001079 -0.006369 -0.052517 0.000010 -0.055732 13 H 0.000219 -0.000016 0.000396 0.000010 0.000004 0.000212 14 C -0.018445 0.000187 0.000459 -0.055702 0.000212 0.093432 15 H 0.000187 0.000000 -0.000011 0.001079 -0.000016 -0.010540 16 H 0.000461 -0.000011 -0.000005 -0.006377 0.000398 -0.020962 7 8 9 10 11 12 1 C 0.003385 0.000558 0.093302 -0.010530 -0.020953 -0.055635 2 H -0.000062 -0.000042 -0.010518 -0.000289 -0.000562 0.001079 3 H -0.000042 0.001854 -0.020960 -0.000564 0.000956 -0.006369 4 C -0.044484 -0.049742 -0.055659 0.001079 -0.006366 -0.052517 5 H -0.002376 0.002274 0.000218 -0.000016 0.000395 0.000010 6 C 0.387649 0.397077 -0.018459 0.000187 0.000460 -0.055732 7 H 0.471762 -0.024075 0.000187 0.000000 -0.000011 0.001080 8 H -0.024075 0.474388 0.000461 -0.000011 -0.000005 -0.006384 9 C 0.000187 0.000461 5.372691 0.387649 0.397084 0.438539 10 H 0.000000 -0.000011 0.387649 0.471792 -0.024086 -0.044485 11 H -0.000011 -0.000005 0.397084 -0.024086 0.474369 -0.049740 12 C 0.001080 -0.006384 0.438539 -0.044485 -0.049740 5.303495 13 H -0.000016 0.000399 -0.042336 -0.002377 0.002273 0.407673 14 C -0.010537 -0.020963 -0.112876 0.003386 0.000548 0.438402 15 H -0.000290 -0.000560 0.003384 -0.000062 -0.000042 -0.044469 16 H -0.000560 0.000958 0.000556 -0.000041 0.001856 -0.049741 13 14 15 16 1 C 0.000219 -0.018445 0.000187 0.000461 2 H -0.000016 0.000187 0.000000 -0.000011 3 H 0.000396 0.000459 -0.000011 -0.000005 4 C 0.000010 -0.055702 0.001079 -0.006377 5 H 0.000004 0.000212 -0.000016 0.000398 6 C 0.000212 0.093432 -0.010540 -0.020962 7 H -0.000016 -0.010537 -0.000290 -0.000560 8 H 0.000399 -0.020963 -0.000560 0.000958 9 C -0.042336 -0.112876 0.003384 0.000556 10 H -0.002377 0.003386 -0.000062 -0.000041 11 H 0.002273 0.000548 -0.000042 0.001856 12 C 0.407673 0.438402 -0.044469 -0.049741 13 H 0.468712 -0.042392 -0.002374 0.002275 14 C -0.042392 5.372835 0.387651 0.397067 15 H -0.002374 0.387651 0.471728 -0.024071 16 H 0.002275 0.397067 -0.024071 0.474379 Mulliken charges: 1 1 C -0.433268 2 H 0.218349 3 H 0.223826 4 C -0.225205 5 H 0.207362 6 C -0.433293 7 H 0.218390 8 H 0.223812 9 C -0.433264 10 H 0.218368 11 H 0.223825 12 C -0.225204 13 H 0.207339 14 C -0.433264 15 H 0.218406 16 H 0.223818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008908 4 C -0.017843 6 C 0.008910 9 C 0.008930 12 C -0.017865 14 C 0.008960 Electronic spatial extent (au): = 570.0040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0008 Z= 0.0001 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3725 YY= -35.6424 ZZ= -36.8759 XY= 0.0118 XZ= -2.0260 YZ= 0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4089 YY= 3.3212 ZZ= 2.0877 XY= 0.0118 XZ= -2.0260 YZ= 0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0069 YYY= 0.0033 ZZZ= -0.0008 XYY= 0.0003 XXY= 0.0052 XXZ= 0.0024 XZZ= 0.0000 YZZ= -0.0029 YYZ= -0.0008 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.8422 YYYY= -308.1922 ZZZZ= -86.4986 XXXY= 0.0806 XXXZ= -13.2464 YYYX= 0.0267 YYYZ= 0.0170 ZZZX= -2.6575 ZZZY= 0.0038 XXYY= -111.5063 XXZZ= -73.4928 YYZZ= -68.8242 XXYZ= 0.0064 YYXZ= -4.0240 ZZXY= 0.0027 N-N= 2.317389654028D+02 E-N=-1.001818224419D+03 KE= 2.312259817945D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RHF|3-21G|C6H10|QL811|12-Mar-2014|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Car d Required||0,1|C,-0.0040262637,1.2252960167,-0.2749888252|H,0.3394493 501,2.2117754578,-0.0168633141|H,-0.1453981119,1.0774542455,-1.3295654 705|C,0.3931725105,0.1475614383,0.506428321|H,0.7749358664,0.347571563 5,1.4921763588|C,-0.0692435708,-1.1328046338,0.2291613132|H,0.22509270 38,-1.9444021837,0.8713489134|H,-0.2151889601,-1.4211355437,-0.7953043 84|C,-1.9636301165,1.3798973494,0.1959408212|H,-2.2575769798,2.1909234 097,-0.4471366914|H,-1.81842242,1.6691778636,1.2202505212|C,-2.4257263 358,0.0992576845,-0.0804728222|H,-2.8069697758,-0.1020950385,-1.066162 9748|C,-2.0282136634,-0.9777557447,0.701904907|H,-2.3718899193,-1.9644 872785,0.4450621441|H,-1.8860070239,-0.828551986,1.7561718823||Version =EM64W-G09RevD.01|State=1-A|HF=-231.6193222|RMSD=9.055e-009|RMSF=2.778 e-005|Dipole=0.000166,-0.0002908,0.0000899|Quadrupole=-4.0464545,2.409 7274,1.6367271,0.475327,1.3802679,-0.2165009|PG=C01 [X(C6H10)]||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 16:17:38 2014. 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=2,116=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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0040262637,1.2252960167,-0.2749888252 H,0,0.3394493501,2.2117754578,-0.0168633141 H,0,-0.1453981119,1.0774542455,-1.3295654705 C,0,0.3931725105,0.1475614383,0.506428321 H,0,0.7749358664,0.3475715635,1.4921763588 C,0,-0.0692435708,-1.1328046338,0.2291613132 H,0,0.2250927038,-1.9444021837,0.8713489134 H,0,-0.2151889601,-1.4211355437,-0.795304384 C,0,-1.9636301165,1.3798973494,0.1959408212 H,0,-2.2575769798,2.1909234097,-0.4471366914 H,0,-1.81842242,1.6691778636,1.2202505212 C,0,-2.4257263358,0.0992576845,-0.0804728222 H,0,-2.8069697758,-0.1020950385,-1.0661629748 C,0,-2.0282136634,-0.9777557447,0.701904907 H,0,-2.3718899193,-1.9644872785,0.4450621441 H,0,-1.8860070239,-0.828551986,1.7561718823 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0213 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.4579 calculate D2E/DX2 analytically ! ! R6 R(2,10) 2.6325 calculate D2E/DX2 analytically ! ! R7 R(3,13) 2.9231 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R10 R(4,12) 2.8798 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8093 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0155 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.8854 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 96.411 calculate D2E/DX2 analytically ! ! A5 A(4,1,9) 101.8573 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 68.8145 calculate D2E/DX2 analytically ! ! A7 A(1,3,13) 94.9854 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 118.2042 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.501 calculate D2E/DX2 analytically ! ! A10 A(1,4,12) 67.5733 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 118.1846 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 122.4935 calculate D2E/DX2 analytically ! ! A13 A(6,4,12) 67.5454 calculate D2E/DX2 analytically ! ! A14 A(4,6,7) 119.0122 calculate D2E/DX2 analytically ! ! A15 A(4,6,8) 118.8766 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 113.8223 calculate D2E/DX2 analytically ! ! A17 A(1,9,10) 100.5595 calculate D2E/DX2 analytically ! ! A18 A(1,9,11) 96.4136 calculate D2E/DX2 analytically ! ! A19 A(1,9,12) 101.8651 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 82.2274 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 127.3319 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 113.8186 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 119.0159 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 118.8765 calculate D2E/DX2 analytically ! ! A25 A(4,12,9) 67.5666 calculate D2E/DX2 analytically ! ! A26 A(4,12,13) 122.4616 calculate D2E/DX2 analytically ! ! A27 A(4,12,14) 67.5516 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 118.2089 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 120.4914 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 118.1811 calculate D2E/DX2 analytically ! ! A31 A(3,13,12) 71.6019 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 119.0199 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 118.8746 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.8241 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,10) 80.1806 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -131.7684 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,13) -131.4983 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,13) 80.4059 calculate D2E/DX2 analytically ! ! D5 D(9,1,3,13) -26.9399 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,5) 18.0418 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,6) 177.7496 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,12) 134.0259 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,5) 164.4743 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,6) -35.818 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,12) -79.5417 calculate D2E/DX2 analytically ! ! D12 D(9,1,4,5) -91.2766 calculate D2E/DX2 analytically ! ! D13 D(9,1,4,6) 68.4311 calculate D2E/DX2 analytically ! ! D14 D(9,1,4,12) 24.7074 calculate D2E/DX2 analytically ! ! D15 D(3,1,9,10) -56.4848 calculate D2E/DX2 analytically ! ! D16 D(3,1,9,11) -172.2281 calculate D2E/DX2 analytically ! ! D17 D(3,1,9,12) 66.4268 calculate D2E/DX2 analytically ! ! D18 D(4,1,9,10) -177.8363 calculate D2E/DX2 analytically ! ! D19 D(4,1,9,11) 66.4203 calculate D2E/DX2 analytically ! ! D20 D(4,1,9,12) -54.9247 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,10) -122.2256 calculate D2E/DX2 analytically ! ! D22 D(1,3,13,12) -2.5111 calculate D2E/DX2 analytically ! ! D23 D(1,4,6,7) -177.7909 calculate D2E/DX2 analytically ! ! D24 D(1,4,6,8) 35.7709 calculate D2E/DX2 analytically ! ! D25 D(5,4,6,7) -18.0793 calculate D2E/DX2 analytically ! ! D26 D(5,4,6,8) -164.5175 calculate D2E/DX2 analytically ! ! D27 D(12,4,6,7) -134.0562 calculate D2E/DX2 analytically ! ! D28 D(12,4,6,8) 79.5056 calculate D2E/DX2 analytically ! ! D29 D(1,4,12,9) -40.0843 calculate D2E/DX2 analytically ! ! D30 D(1,4,12,13) 70.0035 calculate D2E/DX2 analytically ! ! D31 D(1,4,12,14) -179.95 calculate D2E/DX2 analytically ! ! D32 D(5,4,12,9) 69.9949 calculate D2E/DX2 analytically ! ! D33 D(5,4,12,13) -179.9173 calculate D2E/DX2 analytically ! ! D34 D(5,4,12,14) -69.8708 calculate D2E/DX2 analytically ! ! D35 D(6,4,12,9) -179.9642 calculate D2E/DX2 analytically ! ! D36 D(6,4,12,13) -69.8764 calculate D2E/DX2 analytically ! ! D37 D(6,4,12,14) 40.1701 calculate D2E/DX2 analytically ! ! D38 D(1,9,12,4) 24.7089 calculate D2E/DX2 analytically ! ! D39 D(1,9,12,13) -91.2348 calculate D2E/DX2 analytically ! ! D40 D(1,9,12,14) 68.4458 calculate D2E/DX2 analytically ! ! D41 D(2,9,12,4) 23.5388 calculate D2E/DX2 analytically ! ! D42 D(2,9,12,13) -92.4049 calculate D2E/DX2 analytically ! ! D43 D(2,9,12,14) 67.2757 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,4) 134.0183 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,13) 18.0746 calculate D2E/DX2 analytically ! ! D46 D(10,9,12,14) 177.7552 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,4) -79.5449 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,13) 164.5114 calculate D2E/DX2 analytically ! ! D49 D(11,9,12,14) -35.808 calculate D2E/DX2 analytically ! ! D50 D(4,12,13,3) -27.4815 calculate D2E/DX2 analytically ! ! D51 D(9,12,13,3) 52.6133 calculate D2E/DX2 analytically ! ! D52 D(14,12,13,3) -107.542 calculate D2E/DX2 analytically ! ! D53 D(4,12,14,15) -134.051 calculate D2E/DX2 analytically ! ! D54 D(4,12,14,16) 79.4966 calculate D2E/DX2 analytically ! ! D55 D(9,12,14,15) -177.7939 calculate D2E/DX2 analytically ! ! D56 D(9,12,14,16) 35.7538 calculate D2E/DX2 analytically ! ! D57 D(13,12,14,15) -18.1077 calculate D2E/DX2 analytically ! ! D58 D(13,12,14,16) -164.5601 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 -0.004026 1.225296 -0.274989 2 1 0 0.339449 2.211775 -0.016863 3 1 0 -0.145398 1.077454 -1.329565 4 6 0 0.393173 0.147561 0.506428 5 1 0 0.774936 0.347572 1.492176 6 6 0 -0.069244 -1.132805 0.229161 7 1 0 0.225093 -1.944402 0.871349 8 1 0 -0.215189 -1.421136 -0.795304 9 6 0 -1.963630 1.379897 0.195941 10 1 0 -2.257577 2.190923 -0.447137 11 1 0 -1.818422 1.669178 1.220251 12 6 0 -2.425726 0.099258 -0.080473 13 1 0 -2.806970 -0.102095 -1.066163 14 6 0 -2.028214 -0.977756 0.701905 15 1 0 -2.371890 -1.964487 0.445062 16 1 0 -1.886007 -0.828552 1.756172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075986 0.000000 3 H 1.074232 1.801374 0.000000 4 C 1.389205 2.130188 2.127353 0.000000 5 H 2.121333 2.437643 3.056464 1.075847 0.000000 6 C 2.412273 3.378428 2.705674 1.389260 2.121169 7 H 3.378398 4.251566 3.756715 2.130195 2.437396 8 H 2.705350 3.756546 2.556024 2.127304 3.056344 9 C 2.021317 2.457943 2.392615 2.677606 3.200885 10 H 2.457755 2.632511 2.545544 3.480099 4.044133 11 H 2.392657 2.545835 3.106559 2.777771 2.923370 12 C 2.677766 3.480370 2.777948 2.879753 3.574790 13 H 3.200690 4.044129 2.923129 3.574393 4.424630 14 C 3.147236 4.036777 3.449022 2.677249 3.199792 15 H 4.037322 5.000591 4.166531 3.479955 4.042843 16 H 3.447573 4.164121 4.022978 2.776565 2.921229 6 7 8 9 10 6 C 0.000000 7 H 1.075978 0.000000 8 H 1.074228 1.801496 0.000000 9 C 3.146979 4.037035 3.447521 0.000000 10 H 4.036502 5.000297 4.164077 1.075972 0.000000 11 H 3.448622 4.166011 4.022792 1.074234 1.801459 12 C 2.677100 3.479849 2.776519 1.389236 2.130207 13 H 3.199277 4.042456 2.920712 2.121422 2.437819 14 C 2.021161 2.457744 2.392756 2.412198 3.378377 15 H 2.457741 2.631814 2.546586 3.378409 4.251650 16 H 2.392689 2.546522 3.106899 2.705105 3.756310 11 12 13 14 15 11 H 0.000000 12 C 2.127287 0.000000 13 H 3.056521 1.075860 0.000000 14 C 2.705356 1.389276 2.121157 0.000000 15 H 3.756430 2.130288 2.437540 1.075974 0.000000 16 H 2.555471 2.127297 3.056384 1.074227 1.801510 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 -0.979175 -1.205012 -0.256272 2 1 0 -1.303845 -2.124030 0.199514 3 1 0 -0.825188 -1.277710 -1.316922 4 6 0 -1.412818 0.001931 0.277707 5 1 0 -1.804862 0.003069 1.279578 6 6 0 -0.975695 1.207258 -0.257227 7 1 0 -1.298296 2.127532 0.197476 8 1 0 -0.820814 1.278310 -1.317853 9 6 0 0.976060 -1.207359 0.256344 10 1 0 1.298271 -2.127270 -0.199353 11 1 0 0.821940 -1.279352 1.317024 12 6 0 1.412843 -0.001594 -0.277816 13 1 0 1.804336 -0.001420 -1.279918 14 6 0 0.978889 1.204838 0.257250 15 1 0 1.303734 2.124376 -0.197333 16 1 0 0.824103 1.276118 1.317874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909302 4.0314922 2.4709290 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 231.7389654028 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\qlochairtsguessOPTFREQ.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) = -231.619322242 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -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= 5.18D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.82D-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= 4.68D-08 6.69D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.06D-10 5.62D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-11 2.40D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.29D-12 4.90D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.57D-14 7.77D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 31 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= 4.84D-02 1.03D-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= 1.85D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 6.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.90D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10048 -1.03230 -0.95513 -0.87206 Alpha occ. eigenvalues -- -0.76458 -0.74765 -0.65470 -0.63085 -0.60680 Alpha occ. eigenvalues -- -0.57224 -0.52886 -0.50793 -0.50746 -0.50302 Alpha occ. eigenvalues -- -0.47904 -0.33693 -0.28117 Alpha virt. eigenvalues -- 0.14423 0.20654 0.28005 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32784 0.33093 0.34099 0.37758 0.38022 Alpha virt. eigenvalues -- 0.38457 0.38825 0.41865 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57312 0.57359 0.88000 0.88835 0.89364 Alpha virt. eigenvalues -- 0.93599 0.97947 0.98268 1.06957 1.07129 Alpha virt. eigenvalues -- 1.07492 1.09162 1.12134 1.14684 1.20020 Alpha virt. eigenvalues -- 1.26116 1.28953 1.29578 1.31545 1.33180 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40628 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48868 1.61261 1.62736 1.67669 Alpha virt. eigenvalues -- 1.77702 1.95793 2.00031 2.28235 2.30765 Alpha virt. eigenvalues -- 2.75388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372662 0.387646 0.397085 0.438518 -0.042344 -0.112848 2 H 0.387646 0.471820 -0.024099 -0.044490 -0.002379 0.003386 3 H 0.397085 -0.024099 0.474379 -0.049729 0.002273 0.000550 4 C 0.438518 -0.044490 -0.049729 5.303498 0.407681 0.438407 5 H -0.042344 -0.002379 0.002273 0.407681 0.468686 -0.042382 6 C -0.112848 0.003386 0.000550 0.438407 -0.042382 5.372855 7 H 0.003385 -0.000062 -0.000042 -0.044484 -0.002376 0.387649 8 H 0.000558 -0.000042 0.001854 -0.049742 0.002274 0.397077 9 C 0.093302 -0.010518 -0.020960 -0.055659 0.000218 -0.018459 10 H -0.010530 -0.000289 -0.000564 0.001079 -0.000016 0.000187 11 H -0.020953 -0.000562 0.000956 -0.006366 0.000395 0.000460 12 C -0.055635 0.001079 -0.006369 -0.052517 0.000010 -0.055732 13 H 0.000219 -0.000016 0.000396 0.000010 0.000004 0.000212 14 C -0.018445 0.000187 0.000459 -0.055702 0.000212 0.093432 15 H 0.000187 0.000000 -0.000011 0.001079 -0.000016 -0.010540 16 H 0.000461 -0.000011 -0.000005 -0.006377 0.000398 -0.020962 7 8 9 10 11 12 1 C 0.003385 0.000558 0.093302 -0.010530 -0.020953 -0.055635 2 H -0.000062 -0.000042 -0.010518 -0.000289 -0.000562 0.001079 3 H -0.000042 0.001854 -0.020960 -0.000564 0.000956 -0.006369 4 C -0.044484 -0.049742 -0.055659 0.001079 -0.006366 -0.052517 5 H -0.002376 0.002274 0.000218 -0.000016 0.000395 0.000010 6 C 0.387649 0.397077 -0.018459 0.000187 0.000460 -0.055732 7 H 0.471762 -0.024075 0.000187 0.000000 -0.000011 0.001080 8 H -0.024075 0.474388 0.000461 -0.000011 -0.000005 -0.006384 9 C 0.000187 0.000461 5.372691 0.387649 0.397084 0.438539 10 H 0.000000 -0.000011 0.387649 0.471792 -0.024086 -0.044485 11 H -0.000011 -0.000005 0.397084 -0.024086 0.474369 -0.049740 12 C 0.001080 -0.006384 0.438539 -0.044485 -0.049740 5.303495 13 H -0.000016 0.000399 -0.042336 -0.002377 0.002273 0.407673 14 C -0.010537 -0.020963 -0.112876 0.003386 0.000548 0.438402 15 H -0.000290 -0.000560 0.003384 -0.000062 -0.000042 -0.044469 16 H -0.000560 0.000958 0.000556 -0.000041 0.001856 -0.049741 13 14 15 16 1 C 0.000219 -0.018445 0.000187 0.000461 2 H -0.000016 0.000187 0.000000 -0.000011 3 H 0.000396 0.000459 -0.000011 -0.000005 4 C 0.000010 -0.055702 0.001079 -0.006377 5 H 0.000004 0.000212 -0.000016 0.000398 6 C 0.000212 0.093432 -0.010540 -0.020962 7 H -0.000016 -0.010537 -0.000290 -0.000560 8 H 0.000399 -0.020963 -0.000560 0.000958 9 C -0.042336 -0.112876 0.003384 0.000556 10 H -0.002377 0.003386 -0.000062 -0.000041 11 H 0.002273 0.000548 -0.000042 0.001856 12 C 0.407673 0.438402 -0.044469 -0.049741 13 H 0.468712 -0.042392 -0.002374 0.002275 14 C -0.042392 5.372835 0.387651 0.397067 15 H -0.002374 0.387651 0.471728 -0.024071 16 H 0.002275 0.397067 -0.024071 0.474379 Mulliken charges: 1 1 C -0.433267 2 H 0.218349 3 H 0.223826 4 C -0.225205 5 H 0.207362 6 C -0.433293 7 H 0.218390 8 H 0.223812 9 C -0.433264 10 H 0.218368 11 H 0.223825 12 C -0.225204 13 H 0.207339 14 C -0.433264 15 H 0.218406 16 H 0.223818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008908 4 C -0.017843 6 C 0.008910 9 C 0.008930 12 C -0.017865 14 C 0.008960 APT charges: 1 1 C 0.084107 2 H 0.017919 3 H -0.009695 4 C -0.212091 5 H 0.027447 6 C 0.084018 7 H 0.017964 8 H -0.009715 9 C 0.084070 10 H 0.017953 11 H -0.009683 12 C -0.212191 13 H 0.027470 14 C 0.084151 15 H 0.017981 16 H -0.009705 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092331 4 C -0.184645 6 C 0.092267 9 C 0.092339 12 C -0.184721 14 C 0.092428 Electronic spatial extent (au): = 570.0040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0008 Z= 0.0001 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3725 YY= -35.6424 ZZ= -36.8759 XY= 0.0118 XZ= -2.0260 YZ= 0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4089 YY= 3.3212 ZZ= 2.0877 XY= 0.0118 XZ= -2.0260 YZ= 0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0069 YYY= 0.0033 ZZZ= -0.0008 XYY= 0.0003 XXY= 0.0052 XXZ= 0.0024 XZZ= 0.0000 YZZ= -0.0029 YYZ= -0.0008 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.8422 YYYY= -308.1922 ZZZZ= -86.4986 XXXY= 0.0806 XXXZ= -13.2464 YYYX= 0.0267 YYYZ= 0.0170 ZZZX= -2.6575 ZZZY= 0.0038 XXYY= -111.5063 XXZZ= -73.4928 YYZZ= -68.8242 XXYZ= 0.0064 YYXZ= -4.0240 ZZXY= 0.0027 N-N= 2.317389654028D+02 E-N=-1.001818223767D+03 KE= 2.312259815581D+02 Exact polarizability: 64.170 0.012 70.953 -5.792 0.008 49.766 Approx polarizability: 63.868 0.010 69.210 -7.394 0.010 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 --- -817.9338 -3.0126 -0.0009 -0.0008 -0.0006 5.0647 Low frequencies --- 6.9612 209.4892 395.4754 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0262429 2.5547636 0.4526514 Diagonal vibrational hyperpolarizability: -0.0249657 0.0038785 0.0113772 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 -- -817.9338 209.4892 395.4754 Red. masses -- 9.8834 2.2191 6.7605 Frc consts -- 3.8958 0.0574 0.6230 IR Inten -- 5.8303 1.5717 0.0000 Raman Activ -- 0.0001 0.0000 16.9780 Depolar (P) -- 0.5228 0.3811 0.3811 Depolar (U) -- 0.6866 0.5518 0.5518 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 3 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 4 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 5 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.03 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 8 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 9 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 10 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 11 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 14 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 15 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 16 1 -0.20 -0.04 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.0227 422.0825 497.0863 Red. masses -- 4.3752 1.9981 1.8038 Frc consts -- 0.4526 0.2097 0.2626 IR Inten -- 0.0006 6.3521 0.0000 Raman Activ -- 17.2473 0.0015 3.8794 Depolar (P) -- 0.7500 0.7436 0.5435 Depolar (U) -- 0.8571 0.8529 0.7042 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 3 1 0.26 0.22 0.05 -0.18 0.24 -0.09 0.02 0.36 -0.08 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 1 -0.01 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.03 -0.28 8 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 9 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 11 1 0.26 -0.23 0.05 -0.18 -0.24 -0.09 -0.02 0.36 0.08 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 527.9660 574.5818 876.0476 Red. masses -- 1.5777 2.6379 1.6016 Frc consts -- 0.2591 0.5131 0.7242 IR Inten -- 1.2863 0.0000 170.6249 Raman Activ -- 0.0000 36.1613 0.0266 Depolar (P) -- 0.7439 0.7494 0.7250 Depolar (U) -- 0.8531 0.8568 0.8406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.03 -0.01 2 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.38 -0.03 0.12 3 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.15 -0.04 -0.03 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.02 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.35 0.00 0.19 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.03 -0.01 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.38 0.03 0.12 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.15 0.03 -0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 10 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.35 0.03 0.11 11 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.13 0.03 -0.03 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.14 0.00 -0.01 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.31 0.00 0.17 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 -0.01 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.34 -0.03 0.10 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.13 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.5575 904.8924 909.4286 Red. masses -- 1.3913 1.1815 1.1445 Frc consts -- 0.6299 0.5700 0.5577 IR Inten -- 0.4657 30.1800 0.0032 Raman Activ -- 9.7419 0.0002 0.7414 Depolar (P) -- 0.7225 0.7300 0.7500 Depolar (U) -- 0.8389 0.8439 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 2 1 -0.29 -0.02 -0.15 -0.42 0.02 -0.16 -0.21 -0.11 -0.26 3 1 0.13 0.06 0.04 -0.18 0.03 -0.05 0.29 0.19 0.07 4 6 0.10 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 5 1 -0.40 0.00 -0.15 0.00 0.11 0.00 0.00 0.06 0.00 6 6 0.00 0.03 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 7 1 -0.29 0.02 -0.15 0.42 0.02 0.16 0.21 -0.11 0.26 8 1 0.13 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 9 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 10 1 0.32 -0.02 0.16 0.42 0.02 0.17 -0.20 0.11 -0.25 11 1 -0.14 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 12 6 -0.12 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 1 0.43 0.00 0.17 0.00 0.11 0.00 0.00 -0.06 0.00 14 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 15 1 0.33 0.02 0.16 -0.42 0.02 -0.17 0.20 0.11 0.25 16 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.19 -0.07 13 14 15 A A A Frequencies -- 1018.9420 1087.2142 1097.1466 Red. masses -- 1.2972 1.9459 1.2733 Frc consts -- 0.7935 1.3552 0.9030 IR Inten -- 3.5065 0.0001 38.5968 Raman Activ -- 0.0001 36.2228 0.0001 Depolar (P) -- 0.3557 0.1281 0.3147 Depolar (U) -- 0.5247 0.2271 0.4787 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 2 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 3 1 0.24 0.29 0.10 -0.03 0.09 -0.01 -0.25 -0.08 -0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 7 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 0.11 -0.14 0.20 8 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.24 0.08 -0.05 9 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 10 1 0.02 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 11 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 14 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 15 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 0.11 0.14 0.20 16 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.24 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.2693 1135.3821 1136.9742 Red. masses -- 1.0526 1.7023 1.0261 Frc consts -- 0.7603 1.2929 0.7815 IR Inten -- 0.0000 4.2909 2.7661 Raman Activ -- 3.5529 0.0000 0.0000 Depolar (P) -- 0.7500 0.3642 0.4793 Depolar (U) -- 0.8571 0.5339 0.6480 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 2 1 -0.26 0.16 0.10 0.31 -0.27 -0.10 0.24 -0.12 -0.06 3 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 4 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 6 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 7 1 0.26 0.16 -0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 8 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 10 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 11 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 12 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 15 1 0.26 -0.16 -0.10 0.31 -0.27 -0.10 0.24 -0.12 -0.06 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1164.7906 1221.7295 1247.0400 Red. masses -- 1.2575 1.1707 1.2331 Frc consts -- 1.0052 1.0296 1.1298 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9319 12.4828 7.7266 Depolar (P) -- 0.6631 0.0854 0.7500 Depolar (U) -- 0.7974 0.1574 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 2 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.07 -0.09 3 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 5 1 -0.19 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 7 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 8 1 0.16 0.00 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 9 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 10 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 11 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 13 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 14 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 15 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.07 0.09 16 1 -0.16 0.00 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1266.8184 1367.7777 1391.5534 Red. masses -- 1.3424 1.4598 1.8733 Frc consts -- 1.2693 1.6090 2.1372 IR Inten -- 6.1859 2.9369 0.0000 Raman Activ -- 0.0000 0.0000 23.8684 Depolar (P) -- 0.6062 0.7184 0.2102 Depolar (U) -- 0.7549 0.8361 0.3474 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 3 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 0.19 0.39 -0.03 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 11 1 -0.40 -0.08 -0.06 -0.20 -0.19 0.02 -0.19 -0.39 0.03 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 -0.40 0.08 -0.07 0.19 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8208 1414.3731 1575.2107 Red. masses -- 1.3654 1.9627 1.4008 Frc consts -- 1.6035 2.3133 2.0479 IR Inten -- 0.0000 1.1725 4.9234 Raman Activ -- 26.1350 0.0000 0.0000 Depolar (P) -- 0.7500 0.7415 0.5817 Depolar (U) -- 0.8571 0.8516 0.7355 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 2 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 3 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 10 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 11 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9412 1677.7040 1679.4894 Red. masses -- 1.2442 1.4320 1.2232 Frc consts -- 1.8906 2.3748 2.0329 IR Inten -- 0.0000 0.1983 11.5181 Raman Activ -- 18.3493 0.0035 0.0066 Depolar (P) -- 0.7500 0.7474 0.7465 Depolar (U) -- 0.8571 0.8555 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.02 -0.01 0.06 0.03 2 1 -0.07 0.19 0.29 -0.01 -0.08 -0.28 0.07 -0.15 -0.32 3 1 0.08 0.26 -0.02 -0.11 -0.33 0.03 -0.07 -0.32 0.05 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 6 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 7 1 0.07 0.19 -0.29 0.01 -0.08 0.30 0.07 0.15 -0.31 8 1 -0.08 0.26 0.01 0.11 -0.35 -0.03 -0.07 0.32 0.04 9 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 10 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 11 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 14 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 15 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.33 16 1 -0.08 -0.26 0.01 -0.11 -0.34 0.03 -0.08 -0.34 0.05 31 32 33 A A A Frequencies -- 1680.7216 1732.0312 3299.3171 Red. masses -- 1.2187 2.5164 1.0605 Frc consts -- 2.0283 4.4477 6.8015 IR Inten -- 0.0041 0.0000 18.9657 Raman Activ -- 18.7267 3.3751 0.0405 Depolar (P) -- 0.7470 0.7500 0.7139 Depolar (U) -- 0.8552 0.8571 0.8331 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.04 0.02 -0.12 -0.03 0.00 -0.03 -0.01 2 1 -0.06 0.15 0.34 -0.03 0.02 0.22 0.11 0.33 -0.17 3 1 0.08 0.33 -0.05 0.04 0.32 -0.06 -0.05 0.01 0.26 4 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 5 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 6 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 7 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 0.11 -0.31 -0.16 8 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 -0.04 -0.01 0.25 9 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 10 1 0.06 0.15 -0.32 -0.03 -0.02 0.22 0.11 -0.33 -0.17 11 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.26 12 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 0.26 14 6 -0.01 0.05 0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 15 1 0.06 -0.15 -0.32 0.03 -0.02 -0.22 0.11 0.31 -0.16 16 1 -0.07 -0.31 0.04 -0.04 -0.32 0.06 -0.04 0.01 0.25 34 35 36 A A A Frequencies -- 3299.8266 3304.0856 3306.1783 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7932 6.8406 6.8079 IR Inten -- 0.0163 0.0011 42.1236 Raman Activ -- 48.5828 148.0627 0.0024 Depolar (P) -- 0.7500 0.2723 0.3638 Depolar (U) -- 0.8571 0.4280 0.5335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 2 1 -0.11 -0.31 0.16 -0.10 -0.29 0.15 0.11 0.31 -0.16 3 1 0.05 -0.01 -0.31 0.04 -0.01 -0.23 -0.05 0.02 0.33 4 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.14 0.00 -0.36 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 7 1 0.11 -0.33 -0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 8 1 -0.05 -0.01 0.33 0.04 0.01 -0.23 0.06 0.01 -0.33 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 1 -0.10 0.31 0.16 0.10 -0.30 -0.15 -0.11 0.31 0.16 11 1 0.05 0.01 -0.31 -0.04 -0.01 0.23 0.06 0.02 -0.33 12 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.01 -0.14 0.00 0.36 0.00 0.00 0.00 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.11 0.33 -0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 16 1 -0.05 0.01 0.33 -0.04 0.01 0.23 -0.06 0.02 0.34 37 38 39 A A A Frequencies -- 3316.8968 3319.4994 3372.6325 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0504 7.0344 7.4699 IR Inten -- 26.6297 0.0068 6.2622 Raman Activ -- 0.0926 320.9384 0.0135 Depolar (P) -- 0.1155 0.1404 0.6678 Depolar (U) -- 0.2071 0.2463 0.8009 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 2 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 3 1 0.04 -0.01 -0.21 0.04 -0.02 -0.27 -0.06 0.03 0.37 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 1 -0.23 0.00 0.57 -0.21 0.00 0.53 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 8 1 0.04 0.01 -0.21 0.04 0.01 -0.27 0.06 0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 10 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 11 1 0.04 0.01 -0.22 -0.04 -0.01 0.26 0.06 0.03 -0.36 12 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 13 1 -0.23 0.00 0.58 0.20 0.00 -0.51 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 16 1 0.04 -0.01 -0.22 -0.04 0.01 0.26 -0.06 0.03 0.36 40 41 42 A A A Frequencies -- 3378.2578 3378.6093 3383.1243 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4945 7.4894 7.5001 IR Inten -- 0.0024 0.0033 43.2619 Raman Activ -- 124.8201 93.2725 0.0100 Depolar (P) -- 0.6438 0.7498 0.6923 Depolar (U) -- 0.7833 0.8570 0.8181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 2 1 0.10 0.29 -0.14 0.09 0.27 -0.13 -0.09 -0.26 0.13 3 1 0.06 -0.03 -0.36 0.05 -0.03 -0.36 -0.06 0.03 0.36 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 6 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 7 1 0.09 -0.28 -0.13 -0.10 0.29 0.14 -0.09 0.27 0.13 8 1 0.06 0.03 -0.34 -0.06 -0.03 0.38 -0.06 -0.03 0.36 9 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 10 1 -0.09 0.27 0.13 0.10 -0.29 -0.14 -0.09 0.27 0.13 11 1 -0.05 -0.03 0.33 0.06 0.03 -0.39 -0.06 -0.03 0.36 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.16 0.00 0.00 -0.01 -0.06 0.00 0.16 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.10 -0.30 0.14 -0.09 -0.27 0.13 -0.09 -0.27 0.13 16 1 -0.06 0.03 0.36 -0.05 0.02 0.36 -0.06 0.03 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.11014 447.66084 730.38975 X 0.99990 0.00079 -0.01381 Y -0.00079 1.00000 0.00002 Z 0.01381 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19348 0.11859 Rotational constants (GHZ): 4.59093 4.03149 2.47093 1 imaginary frequencies ignored. Zero-point vibrational energy 400695.1 (Joules/Mol) 95.76842 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.41 569.00 602.88 607.28 715.20 (Kelvin) 759.62 826.69 1260.44 1261.17 1301.94 1308.46 1466.03 1564.26 1578.55 1593.11 1633.56 1635.85 1675.87 1757.79 1794.21 1822.67 1967.92 2002.13 2031.29 2034.96 2266.37 2310.59 2413.84 2416.41 2418.18 2492.00 4746.98 4747.71 4753.84 4756.85 4772.27 4776.01 4852.46 4860.55 4861.06 4867.56 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124110 Sum of electronic and zero-point Energies= -231.466706 Sum of electronic and thermal Energies= -231.461345 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.495213 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 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 7.783 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 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.496 Q Log10(Q) Ln(Q) Total Bot 0.819726D-57 -57.086331 -131.446135 Total V=0 0.129517D+14 13.112328 30.192250 Vib (Bot) 0.218533D-69 -69.660484 -160.399192 Vib (Bot) 1 0.948292D+00 -0.023058 -0.053093 Vib (Bot) 2 0.452177D+00 -0.344692 -0.793683 Vib (Bot) 3 0.419358D+00 -0.377415 -0.869031 Vib (Bot) 4 0.415344D+00 -0.381592 -0.878647 Vib (Bot) 5 0.331487D+00 -0.479533 -1.104166 Vib (Bot) 6 0.303489D+00 -0.517857 -1.192411 Vib (Bot) 7 0.266643D+00 -0.574070 -1.321845 Vib (V=0) 0.345283D+01 0.538175 1.239193 Vib (V=0) 1 0.157203D+01 0.196462 0.452371 Vib (V=0) 2 0.117414D+01 0.069720 0.160535 Vib (V=0) 3 0.115258D+01 0.061671 0.142003 Vib (V=0) 4 0.115001D+01 0.060701 0.139769 Vib (V=0) 5 0.109990D+01 0.041354 0.095222 Vib (V=0) 6 0.108490D+01 0.035389 0.081486 Vib (V=0) 7 0.106666D+01 0.028024 0.064528 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128338D+06 5.108355 11.762423 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037549 0.000031936 -0.000029615 2 1 -0.000002968 -0.000000350 0.000018843 3 1 -0.000010247 -0.000028440 0.000001977 4 6 -0.000064685 -0.000023283 -0.000005960 5 1 -0.000008083 0.000022176 -0.000000904 6 6 -0.000059042 -0.000012621 0.000012257 7 1 -0.000003761 -0.000004119 0.000007975 8 1 0.000002522 -0.000003452 -0.000004038 9 6 0.000021437 0.000017943 -0.000002209 10 1 -0.000002846 0.000004011 -0.000011196 11 1 0.000000512 -0.000009909 0.000002278 12 6 0.000109527 -0.000021850 0.000022635 13 1 -0.000013112 0.000034448 0.000008820 14 6 0.000082769 0.000002554 -0.000016283 15 1 0.000004497 -0.000005121 -0.000012257 16 1 -0.000018972 -0.000003924 0.000007677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109527 RMS 0.000027782 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000118882 RMS 0.000017694 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 --- -0.09513 0.00364 0.00829 0.01068 0.01566 Eigenvalues --- 0.01655 0.01751 0.02345 0.02357 0.02708 Eigenvalues --- 0.03136 0.03199 0.03722 0.04059 0.04697 Eigenvalues --- 0.05245 0.05872 0.06361 0.06967 0.07502 Eigenvalues --- 0.08952 0.11491 0.13819 0.14201 0.17067 Eigenvalues --- 0.17405 0.19182 0.20716 0.32438 0.34639 Eigenvalues --- 0.35583 0.38789 0.39073 0.39215 0.39277 Eigenvalues --- 0.39465 0.39752 0.39791 0.40150 0.43502 Eigenvalues --- 0.51638 0.59318 Eigenvectors required to have negative eigenvalues: R4 R9 R5 D7 R17 1 0.33079 0.20828 0.20578 -0.20471 0.20434 R10 D52 A13 D25 D46 1 -0.19221 0.18309 -0.17857 -0.17569 -0.16770 Angle between quadratic step and forces= 67.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063324 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R2 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R3 2.62522 0.00002 0.00000 0.00012 0.00012 2.62534 R4 3.81974 -0.00003 0.00000 -0.00168 -0.00168 3.81806 R5 4.64484 -0.00001 0.00000 -0.00153 -0.00153 4.64331 R6 4.97473 0.00001 0.00000 -0.00156 -0.00156 4.97316 R7 5.52391 -0.00003 0.00000 -0.00266 -0.00266 5.52126 R8 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R9 2.62532 0.00004 0.00000 0.00002 0.00002 2.62534 R10 5.44194 -0.00012 0.00000 -0.00140 -0.00140 5.44054 R11 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R12 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R13 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 R14 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R15 2.62527 0.00000 0.00000 0.00006 0.00006 2.62534 R16 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R17 2.62535 0.00001 0.00000 -0.00002 -0.00002 2.62534 R18 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R19 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 A1 1.98635 0.00000 0.00000 0.00016 0.00016 1.98651 A2 2.07721 0.00001 0.00000 -0.00014 -0.00014 2.07707 A3 2.07494 0.00000 0.00000 -0.00020 -0.00020 2.07474 A4 1.68269 0.00001 0.00000 0.00047 0.00047 1.68316 A5 1.77775 -0.00003 0.00000 -0.00012 -0.00012 1.77762 A6 1.20104 -0.00001 0.00000 0.00012 0.00012 1.20116 A7 1.65781 -0.00001 0.00000 0.00014 0.00014 1.65795 A8 2.06305 -0.00001 0.00000 -0.00022 -0.00022 2.06283 A9 2.10314 -0.00001 0.00000 0.00000 0.00000 2.10314 A10 1.17938 0.00002 0.00000 -0.00026 -0.00026 1.17911 A11 2.06271 0.00001 0.00000 0.00012 0.00012 2.06283 A12 2.13791 0.00000 0.00000 -0.00025 -0.00025 2.13767 A13 1.17889 -0.00004 0.00000 0.00022 0.00022 1.17911 A14 2.07716 0.00000 0.00000 -0.00008 -0.00008 2.07707 A15 2.07479 0.00000 0.00000 -0.00004 -0.00004 2.07474 A16 1.98657 0.00000 0.00000 -0.00006 -0.00006 1.98651 A17 1.75509 0.00001 0.00000 0.00019 0.00019 1.75528 A18 1.68273 0.00000 0.00000 0.00043 0.00043 1.68316 A19 1.77788 -0.00002 0.00000 -0.00026 -0.00026 1.77762 A20 1.43514 0.00000 0.00000 0.00055 0.00055 1.43569 A21 2.22236 -0.00001 0.00000 -0.00008 -0.00008 2.22228 A22 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A23 2.07722 0.00000 0.00000 -0.00014 -0.00014 2.07708 A24 2.07479 0.00000 0.00000 -0.00004 -0.00004 2.07474 A25 1.17926 0.00001 0.00000 -0.00014 -0.00014 1.17911 A26 2.13736 0.00002 0.00000 0.00031 0.00031 2.13767 A27 1.17900 -0.00004 0.00000 0.00012 0.00012 1.17911 A28 2.06313 0.00000 0.00000 -0.00031 -0.00031 2.06283 A29 2.10297 -0.00002 0.00000 0.00017 0.00017 2.10314 A30 2.06265 0.00001 0.00000 0.00018 0.00018 2.06283 A31 1.24969 -0.00001 0.00000 0.00022 0.00022 1.24991 A32 2.07729 -0.00001 0.00000 -0.00021 -0.00021 2.07707 A33 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07474 A34 1.98660 0.00000 0.00000 -0.00009 -0.00009 1.98651 D1 1.39942 0.00002 0.00000 0.00059 0.00059 1.40001 D2 -2.29979 0.00002 0.00000 0.00023 0.00023 -2.29956 D3 -2.29508 -0.00002 0.00000 0.00017 0.00017 -2.29490 D4 1.40335 -0.00003 0.00000 0.00051 0.00051 1.40386 D5 -0.47019 0.00000 0.00000 0.00042 0.00042 -0.46977 D6 0.31489 -0.00001 0.00000 0.00067 0.00067 0.31556 D7 3.10232 -0.00003 0.00000 0.00037 0.00037 3.10268 D8 2.33919 0.00000 0.00000 0.00033 0.00033 2.33952 D9 2.87062 0.00000 0.00000 0.00042 0.00042 2.87103 D10 -0.62514 -0.00002 0.00000 0.00011 0.00011 -0.62503 D11 -1.38826 0.00001 0.00000 0.00007 0.00007 -1.38819 D12 -1.59308 0.00000 0.00000 0.00083 0.00083 -1.59224 D13 1.19435 -0.00002 0.00000 0.00053 0.00053 1.19487 D14 0.43123 0.00001 0.00000 0.00049 0.00049 0.43172 D15 -0.98584 0.00000 0.00000 -0.00080 -0.00080 -0.98664 D16 -3.00595 -0.00001 0.00000 -0.00095 -0.00095 -3.00690 D17 1.15937 0.00000 0.00000 -0.00097 -0.00097 1.15839 D18 -3.10383 0.00000 0.00000 -0.00070 -0.00070 -3.10453 D19 1.15925 0.00000 0.00000 -0.00086 -0.00086 1.15839 D20 -0.95862 0.00000 0.00000 -0.00088 -0.00088 -0.95950 D21 -2.13324 0.00000 0.00000 -0.00053 -0.00053 -2.13376 D22 -0.04383 -0.00001 0.00000 -0.00114 -0.00114 -0.04497 D23 -3.10304 0.00001 0.00000 0.00035 0.00035 -3.10268 D24 0.62432 0.00001 0.00000 0.00071 0.00071 0.62503 D25 -0.31554 -0.00001 0.00000 -0.00002 -0.00002 -0.31556 D26 -2.87137 -0.00001 0.00000 0.00034 0.00034 -2.87103 D27 -2.33972 0.00001 0.00000 0.00020 0.00020 -2.33952 D28 1.38763 0.00001 0.00000 0.00056 0.00056 1.38819 D29 -0.69960 -0.00001 0.00000 -0.00058 -0.00058 -0.70018 D30 1.22179 0.00000 0.00000 -0.00109 -0.00109 1.22071 D31 -3.14072 -0.00001 0.00000 -0.00087 -0.00087 -3.14159 D32 1.22164 -0.00001 0.00000 -0.00094 -0.00094 1.22071 D33 -3.14015 0.00000 0.00000 -0.00144 -0.00144 3.14159 D34 -1.21947 -0.00001 0.00000 -0.00123 -0.00123 -1.22071 D35 -3.14097 -0.00001 0.00000 -0.00062 -0.00062 3.14159 D36 -1.21957 -0.00001 0.00000 -0.00113 -0.00113 -1.22071 D37 0.70110 -0.00002 0.00000 -0.00092 -0.00092 0.70018 D38 0.43125 0.00001 0.00000 0.00046 0.00046 0.43172 D39 -1.59235 -0.00001 0.00000 0.00010 0.00010 -1.59224 D40 1.19460 -0.00002 0.00000 0.00027 0.00027 1.19487 D41 0.41083 0.00001 0.00000 0.00083 0.00083 0.41166 D42 -1.61277 -0.00001 0.00000 0.00047 0.00047 -1.61230 D43 1.17418 -0.00002 0.00000 0.00063 0.00063 1.17482 D44 2.33906 0.00001 0.00000 0.00046 0.00046 2.33952 D45 0.31546 -0.00002 0.00000 0.00010 0.00010 0.31556 D46 3.10241 -0.00002 0.00000 0.00027 0.00027 3.10268 D47 -1.38832 0.00002 0.00000 0.00013 0.00013 -1.38819 D48 2.87127 -0.00001 0.00000 -0.00023 -0.00023 2.87103 D49 -0.62497 -0.00001 0.00000 -0.00006 -0.00006 -0.62503 D50 -0.47964 -0.00001 0.00000 0.00058 0.00058 -0.47906 D51 0.91828 0.00002 0.00000 0.00037 0.00037 0.91864 D52 -1.87696 0.00003 0.00000 0.00020 0.00020 -1.87676 D53 -2.33963 0.00000 0.00000 0.00011 0.00011 -2.33952 D54 1.38748 0.00001 0.00000 0.00071 0.00071 1.38819 D55 -3.10309 0.00001 0.00000 0.00040 0.00040 -3.10268 D56 0.62402 0.00002 0.00000 0.00101 0.00101 0.62503 D57 -0.31604 0.00000 0.00000 0.00047 0.00047 -0.31557 D58 -2.87212 0.00001 0.00000 0.00108 0.00108 -2.87103 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002386 0.001800 NO RMS Displacement 0.000633 0.001200 YES Predicted change in Energy=-2.356822D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RHF|3-21G|C6H10|QL811|12-Mar-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-0.0040262637,1.2252960167,-0.2749888252|H,0.3 394493501,2.2117754578,-0.0168633141|H,-0.1453981119,1.0774542455,-1.3 295654705|C,0.3931725105,0.1475614383,0.506428321|H,0.7749358664,0.347 5715635,1.4921763588|C,-0.0692435708,-1.1328046338,0.2291613132|H,0.22 50927038,-1.9444021837,0.8713489134|H,-0.2151889601,-1.4211355437,-0.7 95304384|C,-1.9636301165,1.3798973494,0.1959408212|H,-2.2575769798,2.1 909234097,-0.4471366914|H,-1.81842242,1.6691778636,1.2202505212|C,-2.4 257263358,0.0992576845,-0.0804728222|H,-2.8069697758,-0.1020950385,-1. 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BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 16:17:43 2014.