Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3704. 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\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-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 -0.10466 1.23676 0.18831 H -0.0171 2.18599 -0.32972 H -0.26417 1.26938 1.26312 C -0.01776 0.02872 -0.48581 H 0.14302 0.06507 -1.56405 C -0.11922 -1.2219 0.10326 H -0.04269 -2.13403 -0.47918 H -0.27954 -1.32683 1.1733 C -1.99373 1.31312 -0.98305 H -2.07441 2.22461 -0.40018 H -1.8089 1.41894 -2.04904 C -2.12002 0.06219 -0.39946 H -2.30484 0.02492 0.67489 C -2.02977 -1.14509 -1.07451 H -2.13773 -2.09461 -0.56088 H -1.84695 -1.17679 -2.14562 Add virtual bond connecting atoms H10 and H2 Dist= 3.89D+00. Add virtual bond connecting atoms C12 and C4 Dist= 3.98D+00. Add virtual bond connecting atoms H15 and H7 Dist= 3.96D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0849 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0871 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3861 calculate D2E/DX2 analytically ! ! R4 R(2,10) 2.0589 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0908 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3861 calculate D2E/DX2 analytically ! ! R7 R(4,12) 2.1043 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0849 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0871 calculate D2E/DX2 analytically ! ! R10 R(7,15) 2.097 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0849 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0871 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.3861 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0908 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.3861 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0849 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0871 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.238 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.684 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.078 calculate D2E/DX2 analytically ! ! A4 A(1,2,10) 87.255 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 117.4484 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 125.1031 calculate D2E/DX2 analytically ! ! A7 A(1,4,12) 84.4654 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 117.4484 calculate D2E/DX2 analytically ! ! A9 A(5,4,12) 100.7949 calculate D2E/DX2 analytically ! ! A10 A(6,4,12) 85.6287 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 121.684 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 121.078 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 117.238 calculate D2E/DX2 analytically ! ! A14 A(6,7,15) 86.2523 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 117.238 calculate D2E/DX2 analytically ! ! A16 A(10,9,12) 121.684 calculate D2E/DX2 analytically ! ! A17 A(11,9,12) 121.078 calculate D2E/DX2 analytically ! ! A18 A(2,10,9) 85.8897 calculate D2E/DX2 analytically ! ! A19 A(4,12,9) 84.6094 calculate D2E/DX2 analytically ! ! A20 A(4,12,13) 102.073 calculate D2E/DX2 analytically ! ! A21 A(4,12,14) 84.3255 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 117.4484 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 125.1031 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.4484 calculate D2E/DX2 analytically ! ! A25 A(12,14,15) 121.684 calculate D2E/DX2 analytically ! ! A26 A(12,14,16) 121.078 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 117.238 calculate D2E/DX2 analytically ! ! A28 A(7,15,14) 86.3006 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,10) -84.0911 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 95.9089 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) -180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,12) -99.3062 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,12) 80.6938 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,9) -61.4618 calculate D2E/DX2 analytically ! ! D10 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,8) -180.0 calculate D2E/DX2 analytically ! ! D14 D(12,4,6,7) 99.902 calculate D2E/DX2 analytically ! ! D15 D(12,4,6,8) -80.098 calculate D2E/DX2 analytically ! ! D16 D(1,4,12,9) 53.8106 calculate D2E/DX2 analytically ! ! D17 D(1,4,12,13) -63.1442 calculate D2E/DX2 analytically ! ! D18 D(1,4,12,14) 179.9552 calculate D2E/DX2 analytically ! ! D19 D(5,4,12,9) -63.1242 calculate D2E/DX2 analytically ! ! D20 D(5,4,12,13) 179.921 calculate D2E/DX2 analytically ! ! D21 D(5,4,12,14) 63.0204 calculate D2E/DX2 analytically ! ! D22 D(6,4,12,9) 179.7434 calculate D2E/DX2 analytically ! ! D23 D(6,4,12,13) 62.7886 calculate D2E/DX2 analytically ! ! D24 D(6,4,12,14) -54.112 calculate D2E/DX2 analytically ! ! D25 D(4,6,7,15) -94.9957 calculate D2E/DX2 analytically ! ! D26 D(8,6,7,15) 85.0043 calculate D2E/DX2 analytically ! ! D27 D(6,7,15,14) 61.2573 calculate D2E/DX2 analytically ! ! D28 D(11,9,10,2) -83.4141 calculate D2E/DX2 analytically ! ! D29 D(12,9,10,2) 96.5859 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,4) -100.8199 calculate D2E/DX2 analytically ! ! D31 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D32 D(10,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,4) 79.1801 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D36 D(4,12,14,15) 100.6751 calculate D2E/DX2 analytically ! ! D37 D(4,12,14,16) -79.3249 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 180.0 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,16) 180.0 calculate D2E/DX2 analytically ! ! D42 D(12,14,15,7) -96.5134 calculate D2E/DX2 analytically ! ! D43 D(16,14,15,7) 83.4866 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 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 -0.104661 1.236763 0.188315 2 1 0 -0.017101 2.185990 -0.329721 3 1 0 -0.264166 1.269383 1.263121 4 6 0 -0.017762 0.028724 -0.485814 5 1 0 0.143017 0.065075 -1.564050 6 6 0 -0.119223 -1.221899 0.103255 7 1 0 -0.042688 -2.134028 -0.479175 8 1 0 -0.279543 -1.326828 1.173303 9 6 0 -1.993732 1.313119 -0.983048 10 1 0 -2.074406 2.224611 -0.400180 11 1 0 -1.808895 1.418942 -2.049045 12 6 0 -2.120018 0.062186 -0.399458 13 1 0 -2.304842 0.024924 0.674886 14 6 0 -2.029774 -1.145092 -1.074508 15 1 0 -2.137735 -2.094615 -0.560881 16 1 0 -1.846954 -1.176793 -2.145622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084924 0.000000 3 H 1.087066 1.854280 0.000000 4 C 1.386130 2.162906 2.158407 0.000000 5 H 2.122493 2.459164 3.099847 1.090763 0.000000 6 C 2.460176 3.436802 2.751869 1.386130 2.122493 7 H 3.436802 4.322678 3.829863 2.162906 2.459164 8 H 2.751869 3.829863 2.597810 2.158407 3.099847 9 C 2.224075 2.257390 2.835239 2.408603 2.541825 10 H 2.280804 2.058873 2.637423 3.009823 3.306835 11 H 2.818401 2.599031 3.657731 2.754007 2.424487 12 C 2.405571 2.989593 2.768696 2.104295 2.545115 13 H 2.558535 3.303513 2.461515 2.564756 3.317598 14 C 3.312705 3.962533 3.796257 2.402623 2.534793 15 H 3.974010 4.782687 4.260718 3.001414 3.297338 16 H 3.782604 4.237236 4.484252 2.748486 2.416701 6 7 8 9 10 6 C 0.000000 7 H 1.084924 0.000000 8 H 1.087066 1.854280 0.000000 9 C 3.334690 3.992903 3.815444 0.000000 10 H 3.994324 4.809558 4.279030 1.084924 0.000000 11 H 3.802819 4.267033 4.501299 1.087066 1.854280 12 C 2.429975 3.024071 2.791108 1.386130 2.162906 13 H 2.580361 3.333207 2.485456 2.122493 2.459164 14 C 2.245714 2.298026 2.854643 2.460176 3.436802 15 H 2.297193 2.097009 2.655139 3.436802 4.322678 16 H 2.836289 2.636041 3.673492 2.751869 3.829863 11 12 13 14 15 11 H 0.000000 12 C 2.158407 0.000000 13 H 3.099847 1.090763 0.000000 14 C 2.751869 1.386130 2.122493 0.000000 15 H 3.829863 2.162906 2.459164 1.084924 0.000000 16 H 2.597810 2.158407 3.099847 1.087066 1.854280 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 -1.178968 1.156280 0.096286 2 1 0 -2.115737 1.013274 -0.431987 3 1 0 -1.235925 1.499465 1.126185 4 6 0 0.043439 0.913461 -0.510441 5 1 0 0.031556 0.570784 -1.545910 6 6 0 1.279768 1.072102 0.095927 7 1 0 2.204409 0.865367 -0.432618 8 1 0 1.360364 1.410578 1.125806 9 6 0 -1.279411 -1.056906 -0.099236 10 1 0 -2.203526 -0.853676 0.431583 11 1 0 -1.360375 -1.371667 -1.136580 12 6 0 -0.043279 -0.922893 0.513444 13 1 0 -0.031001 -0.603439 1.556306 14 6 0 1.178468 -1.163133 -0.095634 15 1 0 2.115116 -1.040323 0.437912 16 1 0 1.235009 -1.483836 -1.132777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5996660 4.3675666 2.6482477 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.8436463173 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.427205987 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0078 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-01 1.47D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.98D-02 5.52D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.29D-04 2.19D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.83D-07 7.67D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.96D-10 2.31D-06. 28 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.39D-13 6.58D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 253 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) (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 -- -10.18092 -10.18068 -10.18005 -10.17868 -10.17830 Alpha occ. eigenvalues -- -10.17767 -0.83305 -0.74160 -0.70406 -0.63133 Alpha occ. eigenvalues -- -0.56375 -0.55912 -0.46963 -0.45705 -0.43523 Alpha occ. eigenvalues -- -0.42869 -0.39605 -0.37697 -0.35868 -0.35639 Alpha occ. eigenvalues -- -0.34543 -0.20092 -0.16636 Alpha virt. eigenvalues -- -0.02146 0.03262 0.08587 0.08949 0.09865 Alpha virt. eigenvalues -- 0.13137 0.14342 0.15642 0.17247 0.18275 Alpha virt. eigenvalues -- 0.19481 0.20184 0.25315 0.29780 0.33576 Alpha virt. eigenvalues -- 0.35585 0.40754 0.47742 0.50010 0.53625 Alpha virt. eigenvalues -- 0.55078 0.55532 0.56272 0.60558 0.60792 Alpha virt. eigenvalues -- 0.65425 0.65491 0.65808 0.73908 0.74545 Alpha virt. eigenvalues -- 0.82144 0.82974 0.84666 0.86175 0.86314 Alpha virt. eigenvalues -- 0.87393 0.90350 0.91372 0.94688 0.94999 Alpha virt. eigenvalues -- 0.96860 0.98798 1.04947 1.08888 1.10757 Alpha virt. eigenvalues -- 1.11795 1.15289 1.20557 1.34885 1.36143 Alpha virt. eigenvalues -- 1.39514 1.43279 1.61269 1.63780 1.68957 Alpha virt. eigenvalues -- 1.70992 1.72342 1.88248 1.90449 1.94076 Alpha virt. eigenvalues -- 1.97823 2.01472 2.04902 2.05446 2.06001 Alpha virt. eigenvalues -- 2.13181 2.14463 2.15585 2.28247 2.31885 Alpha virt. eigenvalues -- 2.33907 2.34550 2.35429 2.48281 2.52363 Alpha virt. eigenvalues -- 2.56145 2.61271 2.79868 2.81139 2.92072 Alpha virt. eigenvalues -- 2.93028 4.25396 4.26947 4.27925 4.29205 Alpha virt. eigenvalues -- 4.49660 4.50168 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.241264 0.368822 0.369227 0.611168 -0.054753 -0.034251 2 H 0.368822 0.556253 -0.040302 -0.025407 -0.006130 0.005011 3 H 0.369227 -0.040302 0.562309 -0.036392 0.005399 -0.009220 4 C 0.611168 -0.025407 -0.036392 4.886977 0.387292 0.615790 5 H -0.054753 -0.006130 0.005399 0.387292 0.597735 -0.054146 6 C -0.034251 0.005011 -0.009220 0.615790 -0.054146 5.227453 7 H 0.005024 -0.000185 0.000018 -0.025402 -0.006147 0.368598 8 H -0.009347 0.000018 0.005468 -0.036480 0.005408 0.369048 9 C -0.012312 -0.005627 -0.002308 -0.087600 0.000984 -0.024096 10 H -0.005463 -0.009894 0.001557 -0.002135 0.000551 -0.000073 11 H -0.002547 0.001559 0.000236 -0.000636 0.001540 0.001054 12 C -0.090909 -0.002643 -0.000283 -0.172576 -0.015159 -0.085898 13 H 0.001330 0.000537 0.001417 -0.013690 0.001234 0.001422 14 C -0.026406 -0.000007 0.001053 -0.088447 0.000864 -0.015529 15 H -0.000046 -0.000005 0.000020 -0.002485 0.000553 -0.003820 16 H 0.001126 0.000019 -0.000010 -0.000615 0.001481 -0.002466 7 8 9 10 11 12 1 C 0.005024 -0.009347 -0.012312 -0.005463 -0.002547 -0.090909 2 H -0.000185 0.000018 -0.005627 -0.009894 0.001559 -0.002643 3 H 0.000018 0.005468 -0.002308 0.001557 0.000236 -0.000283 4 C -0.025402 -0.036480 -0.087600 -0.002135 -0.000636 -0.172576 5 H -0.006147 0.005408 0.000984 0.000551 0.001540 -0.015159 6 C 0.368598 0.369048 -0.024096 -0.000073 0.001054 -0.085898 7 H 0.555534 -0.040443 -0.000049 -0.000003 0.000017 -0.002118 8 H -0.040443 0.563590 0.001003 0.000019 -0.000009 -0.000319 9 C -0.000049 0.001003 5.237420 0.368616 0.368928 0.610530 10 H -0.000003 0.000019 0.368616 0.555205 -0.040335 -0.025325 11 H 0.000017 -0.000009 0.368928 -0.040335 0.561966 -0.036436 12 C -0.002118 -0.000319 0.610530 -0.025325 -0.036436 4.886772 13 H 0.000466 0.001447 -0.054764 -0.006134 0.005401 0.386311 14 C -0.004444 -0.001867 -0.035010 0.005023 -0.009193 0.617302 15 H -0.008913 0.001480 0.005028 -0.000183 0.000017 -0.025244 16 H 0.001462 0.000210 -0.009339 0.000016 0.005453 -0.036802 13 14 15 16 1 C 0.001330 -0.026406 -0.000046 0.001126 2 H 0.000537 -0.000007 -0.000005 0.000019 3 H 0.001417 0.001053 0.000020 -0.000010 4 C -0.013690 -0.088447 -0.002485 -0.000615 5 H 0.001234 0.000864 0.000553 0.001481 6 C 0.001422 -0.015529 -0.003820 -0.002466 7 H 0.000466 -0.004444 -0.008913 0.001462 8 H 0.001447 -0.001867 0.001480 0.000210 9 C -0.054764 -0.035010 0.005028 -0.009339 10 H -0.006134 0.005023 -0.000183 0.000016 11 H 0.005401 -0.009193 0.000017 0.005453 12 C 0.386311 0.617302 -0.025244 -0.036802 13 H 0.596989 -0.053797 -0.006175 0.005410 14 C -0.053797 5.235595 0.368418 0.369444 15 H -0.006175 0.368418 0.555261 -0.040444 16 H 0.005410 0.369444 -0.040444 0.564404 Mulliken charges: 1 1 C -0.361927 2 H 0.157981 3 H 0.141811 4 C -0.009363 5 H 0.133296 6 C -0.358878 7 H 0.156587 8 H 0.140775 9 C -0.361401 10 H 0.158560 11 H 0.142982 12 C -0.007204 13 H 0.132595 14 C -0.363000 15 H 0.156537 16 H 0.140650 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062135 4 C 0.123933 6 C -0.061516 9 C -0.059859 12 C 0.125391 14 C -0.065814 APT charges: 1 1 C -0.747319 2 H 0.449862 3 H 0.405821 4 C -0.577277 5 H 0.354273 6 C -0.745427 7 H 0.454382 8 H 0.405175 9 C -0.744226 10 H 0.454514 11 H 0.402898 12 C -0.575588 13 H 0.357283 14 C -0.749524 15 H 0.454633 16 H 0.400518 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.108364 4 C -0.223004 6 C 0.114131 9 C 0.113186 12 C -0.218304 14 C 0.105627 Electronic spatial extent (au): = 544.6614 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0502 Y= -0.0057 Z= 0.0045 Tot= 0.0507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3866 YY= -45.2916 ZZ= -35.8456 XY= -0.3225 XZ= 0.1183 YZ= 2.9156 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4547 YY= -6.4503 ZZ= 2.9957 XY= -0.3225 XZ= 0.1183 YZ= 2.9156 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1335 YYY= 0.1637 ZZZ= 0.0102 XYY= -0.0029 XXY= -0.0596 XXZ= 0.0216 XZZ= -0.0315 YZZ= -0.0675 YYZ= 0.1780 XYZ= -0.0414 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -317.8563 YYYY= -347.3677 ZZZZ= -96.2187 XXXY= -1.8149 XXXZ= 0.2219 YYYX= -0.7736 YYYZ= 12.7614 ZZZX= 0.2323 ZZZY= 5.6411 XXYY= -115.4503 XXZZ= -71.1918 YYZZ= -66.7412 XXYZ= 2.2213 YYXZ= 0.3585 ZZXY= -0.0752 N-N= 2.358436463173D+02 E-N=-1.013863531373D+03 KE= 2.326217265439D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 204.207 -1.773 148.218 1.122 22.675 82.295 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 0.025190424 -0.005664913 -0.013310351 2 1 0.013791814 -0.002751730 0.003349964 3 1 -0.003414037 0.000926981 -0.000607021 4 6 0.111730629 -0.004651294 0.029891466 5 1 -0.000240460 -0.000099662 0.003102222 6 6 0.024760637 0.008757755 -0.012919781 7 1 0.012061025 0.002181766 0.003136157 8 1 -0.003269206 -0.000672894 -0.000563152 9 6 -0.024896210 -0.006784080 0.013557998 10 1 -0.013331352 -0.002151663 -0.003619659 11 1 0.003065230 0.000828779 0.000696973 12 6 -0.111162552 0.000627301 -0.030833058 13 1 0.000934643 0.000088654 -0.002732078 14 6 -0.026099014 0.007609085 0.013252825 15 1 -0.011946035 0.002757192 -0.003031238 16 1 0.002824464 -0.001001279 0.000628732 ------------------------------------------------------------------- Cartesian Forces: Max 0.111730629 RMS 0.025396145 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.097822902 RMS 0.013795192 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05456 -0.01208 0.01059 0.01217 0.01299 Eigenvalues --- 0.01310 0.01566 0.01788 0.01814 0.01880 Eigenvalues --- 0.02478 0.02506 0.02638 0.02985 0.03773 Eigenvalues --- 0.04035 0.05895 0.07362 0.08152 0.09700 Eigenvalues --- 0.09997 0.10571 0.10694 0.11179 0.11992 Eigenvalues --- 0.12682 0.12720 0.15324 0.31135 0.32982 Eigenvalues --- 0.33711 0.34839 0.34889 0.35070 0.36077 Eigenvalues --- 0.36249 0.36289 0.36378 0.40984 0.41946 Eigenvalues --- 0.46964 0.50708 Eigenvectors required to have negative eigenvalues: D2 D29 D4 D3 D31 1 -0.21218 -0.21124 0.20913 0.20693 0.20617 D38 D42 D25 D12 D32 1 0.20562 -0.20426 -0.20416 0.20243 0.20190 RFO step: Lambda0=8.709758963D-06 Lambda=-7.98213586D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.03646292 RMS(Int)= 0.00447755 Iteration 2 RMS(Cart)= 0.00496976 RMS(Int)= 0.00058440 Iteration 3 RMS(Cart)= 0.00000687 RMS(Int)= 0.00058436 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05021 -0.00569 0.00000 -0.00523 -0.00536 2.04485 R2 2.05426 -0.00006 0.00000 0.00100 0.00100 2.05526 R3 2.61941 -0.01114 0.00000 -0.01228 -0.01221 2.60720 R4 3.89071 0.04169 0.00000 0.08075 0.08038 3.97109 R5 2.06124 -0.00310 0.00000 0.00100 0.00100 2.06224 R6 2.61941 -0.01363 0.00000 -0.01176 -0.01167 2.60774 R7 3.97654 0.09782 0.00000 0.24802 0.24870 4.22524 R8 2.05021 -0.00547 0.00000 -0.00512 -0.00523 2.04498 R9 2.05426 -0.00002 0.00000 0.00102 0.00102 2.05528 R10 3.96277 0.04056 0.00000 0.07645 0.07609 4.03886 R11 2.05021 -0.00595 0.00000 -0.00495 -0.00504 2.04517 R12 2.05426 -0.00010 0.00000 0.00094 0.00094 2.05520 R13 2.61941 -0.01178 0.00000 -0.01181 -0.01170 2.60771 R14 2.06124 -0.00285 0.00000 0.00103 0.00103 2.06228 R15 2.61941 -0.01310 0.00000 -0.01186 -0.01177 2.60764 R16 2.05021 -0.00622 0.00000 -0.00553 -0.00564 2.04457 R17 2.05426 -0.00011 0.00000 0.00100 0.00100 2.05526 A1 2.04619 -0.00268 0.00000 -0.01675 -0.01671 2.02948 A2 2.12379 0.00356 0.00000 0.02464 0.02434 2.14813 A3 2.11321 -0.00088 0.00000 -0.00789 -0.00786 2.10535 A4 1.52289 0.00901 0.00000 -0.01148 -0.01084 1.51205 A5 2.04986 -0.00172 0.00000 -0.00087 -0.00074 2.04912 A6 2.18346 0.00296 0.00000 0.00285 0.00067 2.18413 A7 1.47420 -0.00079 0.00000 -0.04167 -0.04095 1.43325 A8 2.04986 -0.00124 0.00000 -0.00198 -0.00184 2.04803 A9 1.75920 -0.00480 0.00000 0.03602 0.03545 1.79465 A10 1.49450 -0.00213 0.00000 -0.04623 -0.04542 1.44908 A11 2.12379 0.00319 0.00000 0.02502 0.02464 2.14842 A12 2.11321 -0.00085 0.00000 -0.00816 -0.00810 2.10510 A13 2.04619 -0.00234 0.00000 -0.01686 -0.01679 2.02940 A14 1.50539 0.00999 0.00000 -0.01083 -0.01003 1.49536 A15 2.04619 -0.00304 0.00000 -0.01684 -0.01681 2.02938 A16 2.12379 0.00420 0.00000 0.02440 0.02409 2.14787 A17 2.11321 -0.00116 0.00000 -0.00756 -0.00753 2.10568 A18 1.49906 0.01017 0.00000 -0.00868 -0.00793 1.49113 A19 1.47671 -0.00175 0.00000 -0.04459 -0.04385 1.43286 A20 1.78151 -0.00545 0.00000 0.03683 0.03625 1.81776 A21 1.47176 -0.00054 0.00000 -0.04310 -0.04230 1.42946 A22 2.04986 -0.00155 0.00000 -0.00119 -0.00103 2.04883 A23 2.18346 0.00294 0.00000 0.00214 0.00000 2.18346 A24 2.04986 -0.00139 0.00000 -0.00094 -0.00082 2.04904 A25 2.12379 0.00361 0.00000 0.02597 0.02555 2.14933 A26 2.11321 -0.00084 0.00000 -0.00843 -0.00838 2.10483 A27 2.04619 -0.00276 0.00000 -0.01754 -0.01748 2.02871 A28 1.50623 0.00932 0.00000 -0.01352 -0.01272 1.49351 D1 -1.46767 0.00899 0.00000 0.03236 0.03271 -1.43496 D2 1.67393 -0.00151 0.00000 0.05504 0.05571 1.72963 D3 0.00000 0.00661 0.00000 -0.02996 -0.03006 -0.03006 D4 -3.14159 0.01626 0.00000 0.03901 0.03819 -3.10340 D5 -1.73322 0.01240 0.00000 -0.04929 -0.04930 -1.78252 D6 3.14159 -0.00430 0.00000 -0.00642 -0.00609 3.13550 D7 0.00000 0.00535 0.00000 0.06256 0.06216 0.06216 D8 1.40837 0.00149 0.00000 -0.02575 -0.02534 1.38303 D9 -1.07271 0.00240 0.00000 0.05034 0.05088 -1.02183 D10 3.14159 -0.01617 0.00000 -0.03637 -0.03552 3.10607 D11 0.00000 -0.00547 0.00000 -0.06116 -0.06077 -0.06077 D12 0.00000 -0.00652 0.00000 0.03261 0.03269 0.03269 D13 -3.14159 0.00418 0.00000 0.00781 0.00744 -3.13415 D14 1.74362 -0.01304 0.00000 0.04942 0.04953 1.79315 D15 -1.39797 -0.00234 0.00000 0.02462 0.02427 -1.37370 D16 0.93917 -0.00377 0.00000 -0.01679 -0.01823 0.92094 D17 -1.10207 -0.00184 0.00000 -0.00712 -0.00782 -1.10989 D18 3.14081 -0.00032 0.00000 0.00212 0.00215 -3.14023 D19 -1.10173 -0.00195 0.00000 -0.00863 -0.00937 -1.11110 D20 3.14021 -0.00002 0.00000 0.00105 0.00104 3.14126 D21 1.09991 0.00150 0.00000 0.01028 0.01101 1.11092 D22 3.13711 -0.00026 0.00000 0.00106 0.00106 3.13818 D23 1.09587 0.00168 0.00000 0.01073 0.01148 1.10735 D24 -0.94443 0.00319 0.00000 0.01997 0.02144 -0.92299 D25 -1.65799 0.00053 0.00000 -0.06079 -0.06147 -1.71946 D26 1.48360 -0.00979 0.00000 -0.03690 -0.03724 1.44637 D27 1.06914 -0.00227 0.00000 -0.05013 -0.05076 1.01839 D28 -1.45585 0.00913 0.00000 0.03354 0.03386 -1.42199 D29 1.68574 -0.00106 0.00000 0.05699 0.05764 1.74338 D30 -1.75964 0.01315 0.00000 -0.04763 -0.04769 -1.80733 D31 0.00000 0.00611 0.00000 -0.02891 -0.02901 -0.02901 D32 3.14159 0.01579 0.00000 0.03919 0.03832 -3.10327 D33 1.38195 0.00257 0.00000 -0.02329 -0.02291 1.35905 D34 3.14159 -0.00447 0.00000 -0.00457 -0.00422 3.13737 D35 0.00000 0.00522 0.00000 0.06353 0.06310 0.06310 D36 1.75711 -0.01305 0.00000 0.05221 0.05228 1.80939 D37 -1.38448 -0.00213 0.00000 0.02485 0.02445 -1.36003 D38 -3.14159 -0.01632 0.00000 -0.03542 -0.03456 3.10704 D39 0.00000 -0.00540 0.00000 -0.06278 -0.06238 -0.06238 D40 0.00000 -0.00664 0.00000 0.03268 0.03278 0.03278 D41 3.14159 0.00429 0.00000 0.00531 0.00495 -3.13664 D42 -1.68448 0.00184 0.00000 -0.05983 -0.06053 -1.74501 D43 1.45712 -0.00869 0.00000 -0.03346 -0.03383 1.42329 Item Value Threshold Converged? Maximum Force 0.097823 0.000450 NO RMS Force 0.013795 0.000300 NO Maximum Displacement 0.171683 0.001800 NO RMS Displacement 0.039852 0.001200 NO Predicted change in Energy=-3.129457D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089571 1.233036 0.159373 2 1 0 0.005803 2.191958 -0.332848 3 1 0 -0.281696 1.258081 1.229570 4 6 0 0.047620 0.030100 -0.502149 5 1 0 0.233607 0.066211 -1.576869 6 6 0 -0.107289 -1.214761 0.072832 7 1 0 -0.023192 -2.138049 -0.485315 8 1 0 -0.301571 -1.312342 1.138485 9 6 0 -2.007561 1.305625 -0.954143 10 1 0 -2.094320 2.229005 -0.396353 11 1 0 -1.791204 1.402825 -2.015528 12 6 0 -2.184905 0.061809 -0.383435 13 1 0 -2.395692 0.025909 0.686722 14 6 0 -2.042412 -1.141655 -1.043359 15 1 0 -2.158957 -2.100791 -0.556456 16 1 0 -1.827141 -1.166499 -2.109147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082086 0.000000 3 H 1.087594 1.842805 0.000000 4 C 1.379669 2.168880 2.148310 0.000000 5 H 2.116710 2.473517 3.092279 1.091292 0.000000 6 C 2.449390 3.432653 2.735583 1.379956 2.116273 7 H 3.432818 4.332788 3.813313 2.169370 2.473095 8 H 2.735425 3.813059 2.572113 2.148433 3.091920 9 C 2.218980 2.285876 2.783788 2.460697 2.635673 10 H 2.306470 2.101409 2.621436 3.071527 3.389769 11 H 2.766691 2.585223 3.581931 2.748811 2.465526 12 C 2.461064 3.056026 2.766777 2.235903 2.696943 13 H 2.655833 3.390940 2.506375 2.717205 3.469681 14 C 3.301410 3.976555 3.745005 2.456451 2.631319 15 H 3.988630 4.812887 4.242172 3.068001 3.385485 16 H 3.731367 4.218312 4.406135 2.743906 2.459589 6 7 8 9 10 6 C 0.000000 7 H 1.082155 0.000000 8 H 1.087605 1.842827 0.000000 9 C 3.319346 4.002051 3.760750 0.000000 10 H 4.003493 4.834112 4.255680 1.082260 0.000000 11 H 3.748143 4.243254 4.420287 1.087565 1.842873 12 C 2.480786 3.085896 2.784147 1.379940 2.169127 13 H 2.674493 3.418353 2.525935 2.116779 2.473360 14 C 2.235157 2.319798 2.796445 2.449154 3.432588 15 H 2.321722 2.137274 2.635215 3.432892 4.333237 16 H 2.778714 2.614378 3.591065 2.734590 3.812413 11 12 13 14 15 11 H 0.000000 12 C 2.148733 0.000000 13 H 3.092485 1.091309 0.000000 14 C 2.735434 1.379903 2.116883 0.000000 15 H 3.813065 2.169666 2.474750 1.081942 0.000000 16 H 2.571280 2.148213 3.092243 1.087595 1.842242 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 -1.175726 1.149344 0.131191 2 1 0 -2.121404 1.055044 -0.386217 3 1 0 -1.228098 1.397845 1.188719 4 6 0 0.043931 0.996063 -0.495250 5 1 0 0.035124 0.740990 -1.556277 6 6 0 1.272196 1.064549 0.130014 7 1 0 2.208868 0.907447 -0.388661 8 1 0 1.342430 1.307554 1.187794 9 6 0 -1.271436 -1.051771 -0.133014 10 1 0 -2.208258 -0.897253 0.386384 11 1 0 -1.340842 -1.272826 -1.195612 12 6 0 -0.044672 -1.005557 0.497185 13 1 0 -0.036583 -0.775055 1.563843 14 6 0 1.175609 -1.153345 -0.129874 15 1 0 2.121097 -1.080590 0.391047 16 1 0 1.228250 -1.378849 -1.192531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4740225 4.3726989 2.6218117 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.7809582559 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.38D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999718 -0.023715 0.000687 -0.000637 Ang= -2.72 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.458359871 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0080 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 0.013509721 -0.003214801 -0.010943773 2 1 0.014225717 -0.001349512 0.000953018 3 1 -0.002612890 0.000801624 -0.000466852 4 6 0.096111885 -0.003107294 0.017914085 5 1 -0.000134934 -0.000024079 0.002212470 6 6 0.013278822 0.005529767 -0.010675625 7 1 0.012800344 0.001041464 0.000669956 8 1 -0.002544500 -0.000628729 -0.000461006 9 6 -0.013473996 -0.004152302 0.011324803 10 1 -0.013751313 -0.001035688 -0.001145179 11 1 0.002253493 0.000750028 0.000528504 12 6 -0.095537331 0.000253563 -0.018710607 13 1 0.000624904 0.000057053 -0.001941469 14 6 -0.014054074 0.004618838 0.010864059 15 1 -0.012799693 0.001335297 -0.000583100 16 1 0.002103845 -0.000875229 0.000460718 ------------------------------------------------------------------- Cartesian Forces: Max 0.096111885 RMS 0.020969272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078686856 RMS 0.010846041 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.05453 -0.00947 0.01058 0.01217 0.01299 Eigenvalues --- 0.01309 0.01566 0.01788 0.01813 0.01877 Eigenvalues --- 0.02477 0.02506 0.02664 0.02986 0.03764 Eigenvalues --- 0.04033 0.05890 0.07336 0.08147 0.09697 Eigenvalues --- 0.10022 0.10561 0.10684 0.11176 0.11985 Eigenvalues --- 0.12654 0.12705 0.15350 0.31130 0.32978 Eigenvalues --- 0.33701 0.34843 0.34889 0.35066 0.36077 Eigenvalues --- 0.36248 0.36289 0.36378 0.40977 0.41945 Eigenvalues --- 0.46962 0.50966 Eigenvectors required to have negative eigenvalues: D2 D29 D4 D38 D3 1 0.21439 0.21330 -0.20971 -0.20665 -0.20638 D42 D31 D25 D32 D10 1 0.20558 -0.20558 0.20535 -0.20243 -0.20130 RFO step: Lambda0=7.112586829D-06 Lambda=-6.26040526D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.04007195 RMS(Int)= 0.00413030 Iteration 2 RMS(Cart)= 0.00463225 RMS(Int)= 0.00072795 Iteration 3 RMS(Cart)= 0.00000659 RMS(Int)= 0.00072792 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04485 -0.00376 0.00000 -0.00413 -0.00425 2.04060 R2 2.05526 0.00001 0.00000 0.00077 0.00077 2.05603 R3 2.60720 -0.00666 0.00000 -0.00752 -0.00746 2.59974 R4 3.97109 0.03330 0.00000 0.08126 0.08064 4.05172 R5 2.06224 -0.00220 0.00000 0.00097 0.00097 2.06322 R6 2.60774 -0.00822 0.00000 -0.00598 -0.00589 2.60185 R7 4.22524 0.07869 0.00000 0.24321 0.24439 4.46964 R8 2.04498 -0.00357 0.00000 -0.00403 -0.00411 2.04086 R9 2.05528 0.00006 0.00000 0.00088 0.00088 2.05616 R10 4.03886 0.03231 0.00000 0.07602 0.07540 4.11426 R11 2.04517 -0.00394 0.00000 -0.00379 -0.00388 2.04130 R12 2.05520 0.00000 0.00000 0.00079 0.00079 2.05599 R13 2.60771 -0.00695 0.00000 -0.00658 -0.00651 2.60120 R14 2.06228 -0.00203 0.00000 0.00094 0.00094 2.06321 R15 2.60764 -0.00804 0.00000 -0.00665 -0.00660 2.60104 R16 2.04457 -0.00409 0.00000 -0.00428 -0.00439 2.04019 R17 2.05526 -0.00002 0.00000 0.00075 0.00075 2.05600 A1 2.02948 -0.00235 0.00000 -0.01485 -0.01478 2.01470 A2 2.14813 0.00330 0.00000 0.02191 0.02142 2.16955 A3 2.10535 -0.00082 0.00000 -0.00765 -0.00761 2.09774 A4 1.51205 0.00598 0.00000 -0.01645 -0.01566 1.49639 A5 2.04912 -0.00127 0.00000 0.00112 0.00141 2.05053 A6 2.18413 0.00169 0.00000 -0.00479 -0.00695 2.17718 A7 1.43325 -0.00196 0.00000 -0.04451 -0.04371 1.38955 A8 2.04803 -0.00091 0.00000 0.00015 0.00049 2.04852 A9 1.79465 -0.00177 0.00000 0.04797 0.04723 1.84188 A10 1.44908 -0.00314 0.00000 -0.04931 -0.04839 1.40069 A11 2.14842 0.00313 0.00000 0.02287 0.02227 2.17070 A12 2.10510 -0.00085 0.00000 -0.00836 -0.00827 2.09683 A13 2.02940 -0.00214 0.00000 -0.01515 -0.01504 2.01436 A14 1.49536 0.00682 0.00000 -0.01540 -0.01440 1.48096 A15 2.02938 -0.00264 0.00000 -0.01501 -0.01493 2.01445 A16 2.14787 0.00383 0.00000 0.02195 0.02143 2.16930 A17 2.10568 -0.00105 0.00000 -0.00754 -0.00748 2.09820 A18 1.49113 0.00702 0.00000 -0.01269 -0.01180 1.47933 A19 1.43286 -0.00276 0.00000 -0.04696 -0.04611 1.38675 A20 1.81776 -0.00230 0.00000 0.04788 0.04712 1.86488 A21 1.42946 -0.00181 0.00000 -0.04565 -0.04475 1.38471 A22 2.04883 -0.00115 0.00000 0.00092 0.00125 2.05008 A23 2.18346 0.00170 0.00000 -0.00500 -0.00708 2.17638 A24 2.04904 -0.00104 0.00000 0.00066 0.00094 2.04998 A25 2.14933 0.00330 0.00000 0.02253 0.02185 2.17119 A26 2.10483 -0.00077 0.00000 -0.00800 -0.00792 2.09691 A27 2.02871 -0.00238 0.00000 -0.01530 -0.01520 2.01350 A28 1.49351 0.00625 0.00000 -0.01799 -0.01707 1.47644 D1 -1.43496 0.00777 0.00000 0.03489 0.03526 -1.39969 D2 1.72963 0.00091 0.00000 0.06413 0.06497 1.79460 D3 -0.03006 0.00410 0.00000 -0.02926 -0.02940 -0.05946 D4 -3.10340 0.01303 0.00000 0.03377 0.03247 -3.07093 D5 -1.78252 0.00702 0.00000 -0.06096 -0.06087 -1.84339 D6 3.13550 -0.00303 0.00000 0.00128 0.00171 3.13721 D7 0.06216 0.00590 0.00000 0.06430 0.06358 0.12573 D8 1.38303 -0.00011 0.00000 -0.03042 -0.02976 1.35327 D9 -1.02183 0.00277 0.00000 0.05232 0.05292 -0.96891 D10 3.10607 -0.01295 0.00000 -0.03113 -0.02981 3.07626 D11 -0.06077 -0.00595 0.00000 -0.06266 -0.06194 -0.12272 D12 0.03269 -0.00400 0.00000 0.03183 0.03196 0.06465 D13 -3.13415 0.00299 0.00000 0.00030 -0.00017 -3.13432 D14 1.79315 -0.00756 0.00000 0.06104 0.06106 1.85420 D15 -1.37370 -0.00056 0.00000 0.02951 0.02893 -1.34477 D16 0.92094 -0.00328 0.00000 -0.01856 -0.02042 0.90052 D17 -1.10989 -0.00158 0.00000 -0.00809 -0.00901 -1.11890 D18 -3.14023 -0.00020 0.00000 0.00249 0.00250 -3.13772 D19 -1.11110 -0.00169 0.00000 -0.00946 -0.01042 -1.12152 D20 3.14126 0.00001 0.00000 0.00100 0.00099 -3.14094 D21 1.11092 0.00139 0.00000 0.01158 0.01250 1.12343 D22 3.13818 -0.00018 0.00000 0.00103 0.00106 3.13924 D23 1.10735 0.00151 0.00000 0.01149 0.01247 1.11982 D24 -0.92299 0.00289 0.00000 0.02207 0.02399 -0.89900 D25 -1.71946 -0.00173 0.00000 -0.06991 -0.07076 -1.79022 D26 1.44637 -0.00845 0.00000 -0.03971 -0.04006 1.40631 D27 1.01839 -0.00262 0.00000 -0.05220 -0.05292 0.96547 D28 -1.42199 0.00786 0.00000 0.03572 0.03604 -1.38595 D29 1.74338 0.00123 0.00000 0.06477 0.06556 1.80895 D30 -1.80733 0.00769 0.00000 -0.05797 -0.05794 -1.86527 D31 -0.02901 0.00376 0.00000 -0.02755 -0.02769 -0.05670 D32 -3.10327 0.01269 0.00000 0.03440 0.03309 -3.07018 D33 1.35905 0.00080 0.00000 -0.02762 -0.02701 1.33204 D34 3.13737 -0.00314 0.00000 0.00280 0.00324 3.14061 D35 0.06310 0.00580 0.00000 0.06475 0.06402 0.12713 D36 1.80939 -0.00751 0.00000 0.06382 0.06379 1.87318 D37 -1.36003 -0.00045 0.00000 0.02889 0.02827 -1.33176 D38 3.10704 -0.01299 0.00000 -0.02924 -0.02794 3.07910 D39 -0.06238 -0.00593 0.00000 -0.06418 -0.06346 -0.12585 D40 0.03278 -0.00405 0.00000 0.03271 0.03283 0.06561 D41 -3.13664 0.00301 0.00000 -0.00223 -0.00270 -3.13934 D42 -1.74501 -0.00071 0.00000 -0.06890 -0.06976 -1.81477 D43 1.42329 -0.00751 0.00000 -0.03545 -0.03583 1.38745 Item Value Threshold Converged? Maximum Force 0.078687 0.000450 NO RMS Force 0.010846 0.000300 NO Maximum Displacement 0.187193 0.001800 NO RMS Displacement 0.043002 0.001200 NO Predicted change in Energy=-2.621564D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078031 1.229589 0.126659 2 1 0 0.029164 2.198113 -0.338658 3 1 0 -0.304617 1.244911 1.190696 4 6 0 0.111672 0.031922 -0.523122 5 1 0 0.332665 0.067851 -1.591725 6 6 0 -0.099176 -1.207417 0.038361 7 1 0 -0.004058 -2.142187 -0.494096 8 1 0 -0.329389 -1.295040 1.098184 9 6 0 -2.018059 1.298040 -0.921383 10 1 0 -2.114028 2.233249 -0.389384 11 1 0 -1.769055 1.384637 -1.976942 12 6 0 -2.247954 0.061055 -0.363031 13 1 0 -2.493465 0.026369 0.700246 14 6 0 -2.051296 -1.138669 -1.008393 15 1 0 -2.180264 -2.106928 -0.548585 16 1 0 -1.802592 -1.155035 -2.067448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079838 0.000000 3 H 1.088003 1.832738 0.000000 4 C 1.375721 2.175597 2.140517 0.000000 5 H 2.114509 2.490042 3.087631 1.091807 0.000000 6 C 2.438697 3.428740 2.717352 1.376837 2.114232 7 H 3.429239 4.343210 3.794904 2.177380 2.490470 8 H 2.716762 3.794100 2.541756 2.141027 3.087297 9 C 2.206079 2.311022 2.720218 2.509467 2.736536 10 H 2.327857 2.144080 2.597582 3.133284 3.481506 11 H 2.703467 2.565016 3.492568 2.735062 2.509889 12 C 2.512734 3.122960 2.755384 2.365230 2.858204 13 H 2.758815 3.487041 2.552733 2.878090 3.638937 14 C 3.284930 3.988857 3.683523 2.506832 2.734820 15 H 4.000961 4.843452 4.216394 3.135012 3.483192 16 H 3.670783 4.193763 4.314994 2.730974 2.506209 6 7 8 9 10 6 C 0.000000 7 H 1.079978 0.000000 8 H 1.088072 1.832718 0.000000 9 C 3.298566 4.009231 3.695176 0.000000 10 H 4.010085 4.858742 4.224526 1.080208 0.000000 11 H 3.683570 4.213375 4.325471 1.087983 1.832891 12 C 2.527327 3.147462 2.766773 1.376496 2.176478 13 H 2.773615 3.510873 2.566652 2.114909 2.490298 14 C 2.216121 2.337249 2.725267 2.438489 3.428840 15 H 2.341912 2.177174 2.607057 3.429155 4.343601 16 H 2.709022 2.585465 3.494446 2.716150 3.793858 11 12 13 14 15 11 H 0.000000 12 C 2.141476 0.000000 13 H 3.088202 1.091804 0.000000 14 C 2.717503 1.376410 2.114775 0.000000 15 H 3.794776 2.176962 2.491712 1.079621 0.000000 16 H 2.541505 2.140621 3.087580 1.087989 1.831853 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 -1.175452 1.134286 0.167518 2 1 0 -2.129822 1.090425 -0.335776 3 1 0 -1.221544 1.279772 1.244764 4 6 0 0.041495 1.078987 -0.471695 5 1 0 0.036351 0.927335 -1.552906 6 6 0 1.261933 1.054309 0.165176 7 1 0 2.211204 0.952776 -0.339726 8 1 0 1.318754 1.193678 1.242788 9 6 0 -1.260908 -1.044447 -0.168050 10 1 0 -2.210627 -0.943864 0.336694 11 1 0 -1.316396 -1.164702 -1.247941 12 6 0 -0.043164 -1.088081 0.472213 13 1 0 -0.039670 -0.961291 1.556624 14 6 0 1.175884 -1.135371 -0.165119 15 1 0 2.129645 -1.113860 0.340309 16 1 0 1.223381 -1.258367 -1.245089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3967468 4.3539533 2.5973251 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.8897709337 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.66D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999684 -0.025079 0.000714 -0.001827 Ang= -2.88 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.484085459 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0083 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 0.003380685 -0.000894869 -0.008292597 2 1 0.014559146 -0.000091335 -0.000905037 3 1 -0.001551199 0.000668191 -0.000270773 4 6 0.080481625 -0.002687094 0.007867001 5 1 0.000576328 0.000063521 0.001777271 6 6 0.002591139 0.003060495 -0.008370889 7 1 0.013477364 -0.000008773 -0.001224674 8 1 -0.001403745 -0.000563194 -0.000313987 9 6 -0.003025069 -0.002119404 0.009007568 10 1 -0.014145034 -0.000021234 0.000745172 11 1 0.001146986 0.000637299 0.000334658 12 6 -0.079986523 0.000653290 -0.008492718 13 1 -0.000243128 0.000043115 -0.001620644 14 6 -0.003438937 0.001935454 0.008272529 15 1 -0.013463138 0.000060762 0.001262113 16 1 0.001043497 -0.000736225 0.000225009 ------------------------------------------------------------------- Cartesian Forces: Max 0.080481625 RMS 0.017173848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061450759 RMS 0.008304704 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.05443 -0.00398 0.01055 0.01223 0.01299 Eigenvalues --- 0.01311 0.01566 0.01788 0.01820 0.01887 Eigenvalues --- 0.02474 0.02506 0.02699 0.02980 0.03734 Eigenvalues --- 0.04028 0.05878 0.07252 0.08130 0.09684 Eigenvalues --- 0.10043 0.10527 0.10651 0.11166 0.11962 Eigenvalues --- 0.12566 0.12654 0.15315 0.31117 0.32967 Eigenvalues --- 0.33669 0.34851 0.34889 0.35060 0.36076 Eigenvalues --- 0.36248 0.36289 0.36377 0.40954 0.41943 Eigenvalues --- 0.46953 0.51338 Eigenvectors required to have negative eigenvalues: D2 D29 D4 D38 D42 1 0.21676 0.21544 -0.21017 -0.20736 0.20668 D25 D3 D31 D32 D10 1 0.20638 -0.20583 -0.20493 -0.20279 -0.20213 RFO step: Lambda0=6.433530071D-06 Lambda=-4.92825007D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.04285177 RMS(Int)= 0.00339463 Iteration 2 RMS(Cart)= 0.00379504 RMS(Int)= 0.00083981 Iteration 3 RMS(Cart)= 0.00000525 RMS(Int)= 0.00083980 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04060 -0.00191 0.00000 -0.00194 -0.00203 2.03856 R2 2.05603 0.00007 0.00000 0.00043 0.00043 2.05645 R3 2.59974 -0.00210 0.00000 0.00031 0.00034 2.60007 R4 4.05172 0.02576 0.00000 0.08647 0.08571 4.13743 R5 2.06322 -0.00163 0.00000 0.00028 0.00028 2.06349 R6 2.60185 -0.00358 0.00000 0.00085 0.00091 2.60275 R7 4.46964 0.06145 0.00000 0.23427 0.23570 4.70534 R8 2.04086 -0.00175 0.00000 -0.00221 -0.00228 2.03859 R9 2.05616 0.00005 0.00000 0.00031 0.00031 2.05647 R10 4.11426 0.02486 0.00000 0.07946 0.07870 4.19297 R11 2.04130 -0.00206 0.00000 -0.00205 -0.00214 2.03916 R12 2.05599 0.00000 0.00000 0.00022 0.00022 2.05621 R13 2.60120 -0.00278 0.00000 -0.00045 -0.00043 2.60077 R14 2.06321 -0.00154 0.00000 0.00010 0.00010 2.06331 R15 2.60104 -0.00306 0.00000 0.00161 0.00161 2.60265 R16 2.04019 -0.00208 0.00000 -0.00193 -0.00203 2.03816 R17 2.05600 0.00004 0.00000 0.00035 0.00035 2.05635 A1 2.01470 -0.00178 0.00000 -0.01051 -0.01043 2.00426 A2 2.16955 0.00253 0.00000 0.01485 0.01406 2.18361 A3 2.09774 -0.00058 0.00000 -0.00610 -0.00607 2.09167 A4 1.49639 0.00337 0.00000 -0.02249 -0.02170 1.47470 A5 2.05053 -0.00073 0.00000 0.00364 0.00408 2.05461 A6 2.17718 0.00029 0.00000 -0.01376 -0.01574 2.16145 A7 1.38955 -0.00273 0.00000 -0.04654 -0.04573 1.34382 A8 2.04852 -0.00037 0.00000 0.00434 0.00485 2.05337 A9 1.84188 0.00071 0.00000 0.05978 0.05887 1.90075 A10 1.40069 -0.00364 0.00000 -0.05132 -0.05039 1.35030 A11 2.17070 0.00239 0.00000 0.01534 0.01433 2.18502 A12 2.09683 -0.00065 0.00000 -0.00742 -0.00739 2.08944 A13 2.01436 -0.00158 0.00000 -0.01008 -0.01002 2.00434 A14 1.48096 0.00417 0.00000 -0.02303 -0.02203 1.45893 A15 2.01445 -0.00193 0.00000 -0.00999 -0.00994 2.00451 A16 2.16930 0.00291 0.00000 0.01480 0.01393 2.18324 A17 2.09820 -0.00082 0.00000 -0.00675 -0.00673 2.09147 A18 1.47933 0.00437 0.00000 -0.01969 -0.01883 1.46050 A19 1.38675 -0.00327 0.00000 -0.04847 -0.04759 1.33917 A20 1.86488 0.00028 0.00000 0.05920 0.05828 1.92316 A21 1.38471 -0.00266 0.00000 -0.04791 -0.04700 1.33771 A22 2.05008 -0.00055 0.00000 0.00512 0.00557 2.05565 A23 2.17638 0.00031 0.00000 -0.01396 -0.01585 2.16053 A24 2.04998 -0.00054 0.00000 0.00325 0.00368 2.05367 A25 2.17119 0.00248 0.00000 0.01478 0.01373 2.18492 A26 2.09691 -0.00053 0.00000 -0.00645 -0.00639 2.09052 A27 2.01350 -0.00177 0.00000 -0.01065 -0.01055 2.00295 A28 1.47644 0.00361 0.00000 -0.02381 -0.02294 1.45350 D1 -1.39969 0.00640 0.00000 0.03395 0.03433 -1.36537 D2 1.79460 0.00273 0.00000 0.07290 0.07380 1.86840 D3 -0.05946 0.00222 0.00000 -0.02716 -0.02728 -0.08673 D4 -3.07093 0.00975 0.00000 0.02620 0.02460 -3.04633 D5 -1.84339 0.00271 0.00000 -0.07150 -0.07124 -1.91463 D6 3.13721 -0.00159 0.00000 0.01362 0.01411 -3.13187 D7 0.12573 0.00594 0.00000 0.06698 0.06599 0.19172 D8 1.35327 -0.00110 0.00000 -0.03072 -0.02985 1.32342 D9 -0.96891 0.00266 0.00000 0.04944 0.05017 -0.91874 D10 3.07626 -0.00956 0.00000 -0.02011 -0.01852 3.05773 D11 -0.12272 -0.00606 0.00000 -0.06799 -0.06702 -0.18974 D12 0.06465 -0.00201 0.00000 0.03324 0.03337 0.09802 D13 -3.13432 0.00148 0.00000 -0.01464 -0.01513 3.13373 D14 1.85420 -0.00298 0.00000 0.07514 0.07496 1.92916 D15 -1.34477 0.00051 0.00000 0.02726 0.02646 -1.31831 D16 0.90052 -0.00277 0.00000 -0.01961 -0.02191 0.87861 D17 -1.11890 -0.00137 0.00000 -0.00943 -0.01057 -1.12948 D18 -3.13772 -0.00013 0.00000 0.00269 0.00271 -3.13501 D19 -1.12152 -0.00137 0.00000 -0.00904 -0.01021 -1.13173 D20 -3.14094 0.00004 0.00000 0.00115 0.00112 -3.13982 D21 1.12343 0.00127 0.00000 0.01326 0.01440 1.13783 D22 3.13924 -0.00012 0.00000 0.00138 0.00143 3.14067 D23 1.11982 0.00129 0.00000 0.01156 0.01277 1.13258 D24 -0.89900 0.00252 0.00000 0.02368 0.02605 -0.87295 D25 -1.79022 -0.00355 0.00000 -0.08142 -0.08231 -1.87253 D26 1.40631 -0.00692 0.00000 -0.03561 -0.03594 1.37037 D27 0.96547 -0.00248 0.00000 -0.04905 -0.04994 0.91553 D28 -1.38595 0.00642 0.00000 0.03228 0.03258 -1.35337 D29 1.80895 0.00307 0.00000 0.07465 0.07549 1.88443 D30 -1.86527 0.00316 0.00000 -0.07067 -0.07045 -1.93572 D31 -0.05670 0.00191 0.00000 -0.02790 -0.02805 -0.08475 D32 -3.07018 0.00942 0.00000 0.02461 0.02303 -3.04715 D33 1.33204 -0.00033 0.00000 -0.02633 -0.02551 1.30653 D34 3.14061 -0.00158 0.00000 0.01644 0.01689 -3.12569 D35 0.12713 0.00594 0.00000 0.06895 0.06797 0.19510 D36 1.87318 -0.00307 0.00000 0.07454 0.07433 1.94751 D37 -1.33176 0.00057 0.00000 0.02771 0.02689 -1.30487 D38 3.07910 -0.00964 0.00000 -0.02103 -0.01946 3.05964 D39 -0.12585 -0.00599 0.00000 -0.06786 -0.06689 -0.19274 D40 0.06561 -0.00212 0.00000 0.03136 0.03144 0.09705 D41 -3.13934 0.00152 0.00000 -0.01547 -0.01599 3.12785 D42 -1.81477 -0.00265 0.00000 -0.07834 -0.07923 -1.89400 D43 1.38745 -0.00616 0.00000 -0.03360 -0.03398 1.35347 Item Value Threshold Converged? Maximum Force 0.061451 0.000450 NO RMS Force 0.008305 0.000300 NO Maximum Displacement 0.201580 0.001800 NO RMS Displacement 0.045112 0.001200 NO Predicted change in Energy=-2.164069D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070776 1.226667 0.092334 2 1 0 0.053765 2.203587 -0.347943 3 1 0 -0.330130 1.231310 1.149195 4 6 0 0.172904 0.033294 -0.547651 5 1 0 0.439337 0.069636 -1.605978 6 6 0 -0.096897 -1.200653 0.001517 7 1 0 0.016227 -2.145502 -0.506630 8 1 0 -0.358739 -1.276647 1.055047 9 6 0 -2.023491 1.290947 -0.886469 10 1 0 -2.135199 2.236669 -0.378987 11 1 0 -1.745405 1.365132 -1.935811 12 6 0 -2.308138 0.060784 -0.338937 13 1 0 -2.598180 0.026833 0.713146 14 6 0 -2.055357 -1.136195 -0.971549 15 1 0 -2.202142 -2.112177 -0.536606 16 1 0 -1.776262 -1.143223 -2.023299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078761 0.000000 3 H 1.088229 1.825957 0.000000 4 C 1.375900 2.182716 2.137187 0.000000 5 H 2.117357 2.507003 3.087482 1.091954 0.000000 6 C 2.429159 3.425445 2.699260 1.377317 2.117834 7 H 3.426055 4.352145 3.776848 2.184807 2.508869 8 H 2.697466 3.774993 2.509886 2.137108 3.087144 9 C 2.185242 2.331934 2.648576 2.553554 2.841622 10 H 2.346080 2.189435 2.569895 3.195411 3.581868 11 H 2.633804 2.541918 3.396788 2.716742 2.561288 12 C 2.559505 3.189087 2.738099 2.489957 3.025573 13 H 2.865795 3.591236 2.604794 3.044430 3.821868 14 C 3.263974 3.998928 3.616495 2.551968 2.842539 15 H 4.010756 4.873452 4.186318 3.200626 3.589049 16 H 3.605685 4.166168 4.218343 2.713112 2.560091 6 7 8 9 10 6 C 0.000000 7 H 1.078773 0.000000 8 H 1.088238 1.826019 0.000000 9 C 3.272362 4.014213 3.624006 0.000000 10 H 4.014305 4.883478 4.189947 1.079077 0.000000 11 H 3.613042 4.179768 4.224579 1.088097 1.826258 12 C 2.568408 3.209127 2.744462 1.376269 2.183115 13 H 2.875683 3.611373 2.613628 2.118258 2.508083 14 C 2.187825 2.350811 2.646759 2.428841 3.425451 15 H 2.356376 2.218822 2.574802 3.425722 4.352217 16 H 2.631244 2.553011 3.391665 2.697904 3.775748 11 12 13 14 15 11 H 0.000000 12 C 2.137288 0.000000 13 H 3.087919 1.091859 0.000000 14 C 2.698612 1.377263 2.117897 0.000000 15 H 3.775985 2.184506 2.508803 1.078547 0.000000 16 H 2.510070 2.137662 3.087509 1.088174 1.824966 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 -1.178642 1.111376 0.203134 2 1 0 -2.140617 1.118108 -0.285011 3 1 0 -1.217245 1.152965 1.289883 4 6 0 0.036111 1.159498 -0.441194 5 1 0 0.033911 1.124654 -1.532590 6 6 0 1.249493 1.040939 0.199626 7 1 0 2.209975 1.001919 -0.289969 8 1 0 1.291536 1.078544 1.286401 9 6 0 -1.248126 -1.034708 -0.202795 10 1 0 -2.209438 -0.994503 0.285744 11 1 0 -1.288206 -1.055559 -1.289954 12 6 0 -0.038728 -1.167958 0.440413 13 1 0 -0.039138 -1.157508 1.532222 14 6 0 1.179573 -1.109088 -0.199218 15 1 0 2.140389 -1.138664 0.289886 16 1 0 1.220748 -1.130312 -1.286405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4108976 4.2664017 2.5741597 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.1078449323 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.00D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999673 -0.025365 0.000764 -0.003046 Ang= -2.93 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.505369987 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0086 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 -0.004767205 -0.000246537 -0.007004453 2 1 0.014514106 0.000691556 -0.001849538 3 1 -0.000290040 0.000481364 -0.000202228 4 6 0.066068980 -0.001601567 0.002909166 5 1 0.001138586 -0.000004107 0.001629368 6 6 -0.005752323 0.001968262 -0.007015091 7 1 0.013728392 -0.000796926 -0.002161766 8 1 -0.000115495 -0.000515410 -0.000180695 9 6 0.004707819 -0.001203300 0.007489744 10 1 -0.014148051 0.000753837 0.001723749 11 1 -0.000048957 0.000554198 0.000144466 12 6 -0.065551252 0.000142524 -0.003337100 13 1 -0.000817886 0.000153463 -0.001457598 14 6 0.005286706 0.000891377 0.007113740 15 1 -0.013682304 -0.000727376 0.002128453 16 1 -0.000271077 -0.000541358 0.000069783 ------------------------------------------------------------------- Cartesian Forces: Max 0.066068980 RMS 0.014298738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046656075 RMS 0.006314113 Search for a saddle point. Step number 4 out of a maximum of 98 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 --- -0.05426 0.00147 0.01049 0.01249 0.01299 Eigenvalues --- 0.01321 0.01565 0.01788 0.01835 0.01962 Eigenvalues --- 0.02468 0.02504 0.02708 0.02968 0.03704 Eigenvalues --- 0.04020 0.05859 0.07102 0.08097 0.09659 Eigenvalues --- 0.10022 0.10460 0.10583 0.11141 0.11904 Eigenvalues --- 0.12414 0.12563 0.15228 0.31097 0.32947 Eigenvalues --- 0.33613 0.34862 0.34889 0.35057 0.36076 Eigenvalues --- 0.36249 0.36288 0.36374 0.40917 0.41935 Eigenvalues --- 0.46939 0.51478 Eigenvectors required to have negative eigenvalues: D2 D29 D4 D42 D25 1 0.21816 0.21677 -0.21049 0.20827 0.20802 D38 D3 D31 D32 D10 1 -0.20754 -0.20471 -0.20380 -0.20312 -0.20242 RFO step: Lambda0=2.035773810D-06 Lambda=-3.89716615D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.04217406 RMS(Int)= 0.00294188 Iteration 2 RMS(Cart)= 0.00326198 RMS(Int)= 0.00073626 Iteration 3 RMS(Cart)= 0.00000414 RMS(Int)= 0.00073625 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03856 -0.00057 0.00000 0.00005 0.00001 2.03857 R2 2.05645 -0.00015 0.00000 -0.00069 -0.00069 2.05576 R3 2.60007 -0.00006 0.00000 0.00429 0.00433 2.60440 R4 4.13743 0.01959 0.00000 0.09758 0.09711 4.23454 R5 2.06349 -0.00128 0.00000 -0.00069 -0.00069 2.06281 R6 2.60275 -0.00074 0.00000 0.00577 0.00583 2.60858 R7 4.70534 0.04666 0.00000 0.22973 0.23060 4.93594 R8 2.03859 -0.00039 0.00000 0.00032 0.00028 2.03886 R9 2.05647 -0.00013 0.00000 -0.00070 -0.00070 2.05577 R10 4.19297 0.01866 0.00000 0.08712 0.08665 4.27962 R11 2.03916 -0.00070 0.00000 0.00012 0.00003 2.03919 R12 2.05621 -0.00013 0.00000 -0.00063 -0.00063 2.05558 R13 2.60077 -0.00021 0.00000 0.00446 0.00446 2.60523 R14 2.06331 -0.00117 0.00000 -0.00077 -0.00077 2.06255 R15 2.60265 -0.00060 0.00000 0.00560 0.00559 2.60824 R16 2.03816 -0.00065 0.00000 0.00022 0.00013 2.03828 R17 2.05635 -0.00016 0.00000 -0.00074 -0.00074 2.05561 A1 2.00426 -0.00105 0.00000 -0.00469 -0.00469 1.99957 A2 2.18361 0.00163 0.00000 0.00620 0.00523 2.18884 A3 2.09167 -0.00050 0.00000 -0.00530 -0.00534 2.08633 A4 1.47470 0.00151 0.00000 -0.02692 -0.02623 1.44847 A5 2.05461 -0.00020 0.00000 0.00597 0.00638 2.06099 A6 2.16145 -0.00073 0.00000 -0.01864 -0.02038 2.14106 A7 1.34382 -0.00296 0.00000 -0.04492 -0.04423 1.29959 A8 2.05337 0.00001 0.00000 0.00537 0.00589 2.05925 A9 1.90075 0.00210 0.00000 0.06031 0.05942 1.96017 A10 1.35030 -0.00368 0.00000 -0.04932 -0.04861 1.30169 A11 2.18502 0.00142 0.00000 0.00486 0.00369 2.18872 A12 2.08944 -0.00040 0.00000 -0.00482 -0.00488 2.08456 A13 2.00434 -0.00095 0.00000 -0.00464 -0.00466 1.99967 A14 1.45893 0.00199 0.00000 -0.02670 -0.02596 1.43297 A15 2.00451 -0.00122 0.00000 -0.00479 -0.00479 1.99972 A16 2.18324 0.00186 0.00000 0.00551 0.00452 2.18776 A17 2.09147 -0.00056 0.00000 -0.00467 -0.00470 2.08677 A18 1.46050 0.00220 0.00000 -0.02339 -0.02280 1.43770 A19 1.33917 -0.00325 0.00000 -0.04461 -0.04390 1.29527 A20 1.92316 0.00166 0.00000 0.05680 0.05593 1.97909 A21 1.33771 -0.00293 0.00000 -0.04524 -0.04455 1.29316 A22 2.05565 -0.00016 0.00000 0.00545 0.00584 2.06149 A23 2.16053 -0.00069 0.00000 -0.01819 -0.01975 2.14077 A24 2.05367 -0.00005 0.00000 0.00573 0.00612 2.05979 A25 2.18492 0.00151 0.00000 0.00416 0.00296 2.18788 A26 2.09052 -0.00044 0.00000 -0.00524 -0.00531 2.08521 A27 2.00295 -0.00099 0.00000 -0.00383 -0.00386 1.99909 A28 1.45350 0.00167 0.00000 -0.02698 -0.02641 1.42709 D1 -1.36537 0.00507 0.00000 0.03146 0.03173 -1.33363 D2 1.86840 0.00408 0.00000 0.07967 0.08034 1.94874 D3 -0.08673 0.00076 0.00000 -0.02766 -0.02768 -0.11441 D4 -3.04633 0.00679 0.00000 0.01945 0.01823 -3.02810 D5 -1.91463 -0.00021 0.00000 -0.07378 -0.07341 -1.98804 D6 -3.13187 -0.00026 0.00000 0.02272 0.02307 -3.10880 D7 0.19172 0.00577 0.00000 0.06983 0.06898 0.26070 D8 1.32342 -0.00123 0.00000 -0.02340 -0.02265 1.30077 D9 -0.91874 0.00227 0.00000 0.03877 0.03958 -0.87917 D10 3.05773 -0.00657 0.00000 -0.01494 -0.01374 3.04399 D11 -0.18974 -0.00588 0.00000 -0.07066 -0.06983 -0.25957 D12 0.09802 -0.00053 0.00000 0.03208 0.03207 0.13009 D13 3.13373 0.00017 0.00000 -0.02365 -0.02402 3.10972 D14 1.92916 0.00007 0.00000 0.07610 0.07576 2.00492 D15 -1.31831 0.00077 0.00000 0.02038 0.01967 -1.29864 D16 0.87861 -0.00244 0.00000 -0.02320 -0.02543 0.85318 D17 -1.12948 -0.00116 0.00000 -0.01082 -0.01198 -1.14145 D18 -3.13501 -0.00009 0.00000 0.00158 0.00152 -3.13350 D19 -1.13173 -0.00124 0.00000 -0.01173 -0.01284 -1.14457 D20 -3.13982 0.00004 0.00000 0.00065 0.00061 -3.13921 D21 1.13783 0.00111 0.00000 0.01305 0.01411 1.15193 D22 3.14067 -0.00006 0.00000 0.00125 0.00140 -3.14112 D23 1.13258 0.00122 0.00000 0.01364 0.01484 1.14743 D24 -0.87295 0.00229 0.00000 0.02603 0.02834 -0.84461 D25 -1.87253 -0.00472 0.00000 -0.08639 -0.08703 -1.95957 D26 1.37037 -0.00541 0.00000 -0.03302 -0.03329 1.33708 D27 0.91553 -0.00207 0.00000 -0.03781 -0.03880 0.87672 D28 -1.35337 0.00495 0.00000 0.02930 0.02955 -1.32382 D29 1.88443 0.00411 0.00000 0.07741 0.07802 1.96245 D30 -1.93572 0.00023 0.00000 -0.06982 -0.06947 -2.00520 D31 -0.08475 0.00056 0.00000 -0.02733 -0.02735 -0.11210 D32 -3.04715 0.00656 0.00000 0.01859 0.01744 -3.02972 D33 1.30653 -0.00063 0.00000 -0.01952 -0.01882 1.28771 D34 -3.12569 -0.00029 0.00000 0.02297 0.02331 -3.10238 D35 0.19510 0.00570 0.00000 0.06889 0.06809 0.26319 D36 1.94751 -0.00006 0.00000 0.07416 0.07378 2.02129 D37 -1.30487 0.00066 0.00000 0.01736 0.01666 -1.28821 D38 3.05964 -0.00655 0.00000 -0.01396 -0.01284 3.04680 D39 -0.19274 -0.00582 0.00000 -0.07076 -0.06996 -0.26270 D40 0.09705 -0.00055 0.00000 0.03194 0.03192 0.12897 D41 3.12785 0.00017 0.00000 -0.02486 -0.02520 3.10266 D42 -1.89400 -0.00404 0.00000 -0.08214 -0.08277 -1.97677 D43 1.35347 -0.00475 0.00000 -0.02775 -0.02802 1.32545 Item Value Threshold Converged? Maximum Force 0.046656 0.000450 NO RMS Force 0.006314 0.000300 NO Maximum Displacement 0.207933 0.001800 NO RMS Displacement 0.044196 0.001200 NO Predicted change in Energy=-1.792844D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064968 1.224178 0.059350 2 1 0 0.080820 2.206820 -0.361238 3 1 0 -0.352469 1.219372 1.108524 4 6 0 0.233518 0.034332 -0.568809 5 1 0 0.549371 0.069617 -1.613110 6 6 0 -0.095665 -1.194415 -0.032781 7 1 0 0.038891 -2.146316 -0.522524 8 1 0 -0.384754 -1.261006 1.013854 9 6 0 -2.029001 1.284791 -0.853655 10 1 0 -2.159786 2.237687 -0.364445 11 1 0 -1.726852 1.349398 -1.896614 12 6 0 -2.366254 0.060151 -0.317811 13 1 0 -2.701740 0.027757 0.720298 14 6 0 -2.057834 -1.134175 -0.937064 15 1 0 -2.225565 -2.114823 -0.520407 16 1 0 -1.756196 -1.132907 -1.982189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078765 0.000000 3 H 1.087862 1.822908 0.000000 4 C 1.378191 2.187717 2.135683 0.000000 5 H 2.123098 2.520785 3.089100 1.091591 0.000000 6 C 2.420541 3.421612 2.682329 1.380401 2.123979 7 H 3.421928 4.356325 3.760496 2.189806 2.521969 8 H 2.681320 3.759449 2.482393 2.136582 3.089350 9 C 2.166720 2.354561 2.581701 2.600725 2.949817 10 H 2.365389 2.240821 2.544208 3.259515 3.687712 11 H 2.569695 2.521949 3.307066 2.708415 2.626671 12 C 2.606363 3.255495 2.726454 2.611987 3.190416 13 H 2.969990 3.696035 2.662656 3.205866 4.002033 14 C 3.244408 4.008449 3.554135 2.598329 2.950198 15 H 4.019107 4.901157 4.156772 3.266236 3.696761 16 H 3.547391 4.141966 4.129911 2.705374 2.626389 6 7 8 9 10 6 C 0.000000 7 H 1.078920 0.000000 8 H 1.087866 1.823103 0.000000 9 C 3.249320 4.019741 3.559806 0.000000 10 H 4.018696 4.907000 4.158281 1.079093 0.000000 11 H 3.550441 4.150421 4.133553 1.087764 1.823192 12 C 2.609742 3.270340 2.728577 1.378627 2.187800 13 H 2.975308 3.712447 2.667492 2.123685 2.520748 14 C 2.161357 2.364853 2.573201 2.420575 3.421657 15 H 2.370950 2.264676 2.543923 3.421559 4.355800 16 H 2.561511 2.525858 3.297504 2.682028 3.760437 11 12 13 14 15 11 H 0.000000 12 C 2.136261 0.000000 13 H 3.089558 1.091453 0.000000 14 C 2.682988 1.380221 2.124041 0.000000 15 H 3.760783 2.188915 2.521258 1.078613 0.000000 16 H 2.483953 2.136752 3.089438 1.087784 1.822436 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 -1.175337 1.096009 0.232746 2 1 0 -2.142431 1.156638 -0.241373 3 1 0 -1.206566 1.044496 1.318939 4 6 0 0.037563 1.237766 -0.406151 5 1 0 0.038676 1.318325 -1.494765 6 6 0 1.244033 1.020829 0.228574 7 1 0 2.212200 1.035314 -0.247359 8 1 0 1.274601 0.966572 1.314655 9 6 0 -1.242774 -1.019249 -0.231811 10 1 0 -2.211855 -1.030160 0.242747 11 1 0 -1.271243 -0.951465 -1.317088 12 6 0 -0.040543 -1.244059 0.404358 13 1 0 -0.044700 -1.345098 1.491117 14 6 0 1.176743 -1.090709 -0.227869 15 1 0 2.141581 -1.173588 0.247131 16 1 0 1.211631 -1.024555 -1.313079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4391625 4.1659665 2.5427252 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2432256113 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.94D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999733 -0.023104 0.000647 -0.000012 Ang= -2.65 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.522736107 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0090 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 -0.009804168 0.000040206 -0.006096506 2 1 0.013911166 0.001064896 -0.001908218 3 1 0.001043745 0.000510653 0.000181341 4 6 0.049953108 -0.001171319 0.001226494 5 1 0.001052107 -0.000017351 0.001281018 6 6 -0.011017233 0.001367855 -0.006329214 7 1 0.013364314 -0.001091174 -0.002057201 8 1 0.001320609 -0.000594885 0.000229775 9 6 0.009528782 -0.001023432 0.006455456 10 1 -0.013582302 0.001093399 0.001815480 11 1 -0.001341762 0.000597941 -0.000242011 12 6 -0.049534309 0.000510712 -0.001427453 13 1 -0.000797206 0.000127120 -0.001121168 14 6 0.010763916 0.000281041 0.006347289 15 1 -0.013253497 -0.001121938 0.002006760 16 1 -0.001607271 -0.000573723 -0.000361843 ------------------------------------------------------------------- Cartesian Forces: Max 0.049953108 RMS 0.011462046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032156858 RMS 0.004514569 Search for a saddle point. Step number 5 out of a maximum of 98 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 --- -0.05404 0.00652 0.01040 0.01283 0.01297 Eigenvalues --- 0.01522 0.01564 0.01787 0.01840 0.02366 Eigenvalues --- 0.02459 0.02501 0.02720 0.02947 0.03675 Eigenvalues --- 0.04006 0.05832 0.06906 0.08046 0.09618 Eigenvalues --- 0.09942 0.10361 0.10480 0.11098 0.11826 Eigenvalues --- 0.12219 0.12441 0.15059 0.31075 0.32921 Eigenvalues --- 0.33537 0.34864 0.34888 0.35034 0.36075 Eigenvalues --- 0.36248 0.36287 0.36372 0.40871 0.41924 Eigenvalues --- 0.46922 0.51514 Eigenvectors required to have negative eigenvalues: D2 D29 D4 D42 D25 1 0.21872 0.21713 -0.21059 0.21025 0.21004 D38 D32 D3 D10 D31 1 -0.20729 -0.20323 -0.20311 -0.20226 -0.20218 RFO step: Lambda0=4.170818947D-08 Lambda=-2.73635712D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.03922900 RMS(Int)= 0.00106632 Iteration 2 RMS(Cart)= 0.00086102 RMS(Int)= 0.00063300 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00063300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03857 0.00037 0.00000 0.00159 0.00156 2.04013 R2 2.05576 -0.00009 0.00000 -0.00089 -0.00089 2.05487 R3 2.60440 0.00131 0.00000 0.00829 0.00835 2.61275 R4 4.23454 0.01454 0.00000 0.12822 0.12820 4.36274 R5 2.06281 -0.00093 0.00000 -0.00132 -0.00132 2.06149 R6 2.60858 0.00089 0.00000 0.00879 0.00884 2.61742 R7 4.93594 0.03216 0.00000 0.20222 0.20223 5.13817 R8 2.03886 0.00042 0.00000 0.00160 0.00156 2.04042 R9 2.05577 -0.00009 0.00000 -0.00098 -0.00098 2.05479 R10 4.27962 0.01362 0.00000 0.11632 0.11631 4.39592 R11 2.03919 0.00022 0.00000 0.00138 0.00132 2.04051 R12 2.05558 -0.00010 0.00000 -0.00087 -0.00087 2.05471 R13 2.60523 0.00099 0.00000 0.00753 0.00756 2.61278 R14 2.06255 -0.00083 0.00000 -0.00132 -0.00132 2.06122 R15 2.60824 0.00118 0.00000 0.00954 0.00959 2.61783 R16 2.03828 0.00037 0.00000 0.00208 0.00203 2.04031 R17 2.05561 -0.00009 0.00000 -0.00089 -0.00089 2.05472 A1 1.99957 -0.00053 0.00000 0.00000 -0.00030 1.99927 A2 2.18884 0.00063 0.00000 -0.00502 -0.00650 2.18234 A3 2.08633 -0.00021 0.00000 -0.00327 -0.00358 2.08275 A4 1.44847 0.00007 0.00000 -0.03779 -0.03741 1.41105 A5 2.06099 0.00004 0.00000 0.00478 0.00507 2.06606 A6 2.14106 -0.00105 0.00000 -0.01806 -0.01952 2.12154 A7 1.29959 -0.00256 0.00000 -0.03993 -0.03946 1.26013 A8 2.05925 0.00015 0.00000 0.00479 0.00516 2.06441 A9 1.96017 0.00223 0.00000 0.05209 0.05143 2.01160 A10 1.30169 -0.00299 0.00000 -0.04296 -0.04259 1.25910 A11 2.18872 0.00036 0.00000 -0.00863 -0.01028 2.17844 A12 2.08456 -0.00011 0.00000 -0.00238 -0.00280 2.08176 A13 1.99967 -0.00043 0.00000 0.00109 0.00068 2.00036 A14 1.43297 0.00035 0.00000 -0.03726 -0.03702 1.39595 A15 1.99972 -0.00065 0.00000 -0.00006 -0.00034 1.99938 A16 2.18776 0.00077 0.00000 -0.00548 -0.00694 2.18082 A17 2.08677 -0.00025 0.00000 -0.00293 -0.00324 2.08353 A18 1.43770 0.00056 0.00000 -0.03470 -0.03442 1.40329 A19 1.29527 -0.00259 0.00000 -0.03840 -0.03799 1.25728 A20 1.97909 0.00186 0.00000 0.04783 0.04719 2.02628 A21 1.29316 -0.00259 0.00000 -0.04050 -0.04013 1.25303 A22 2.06149 0.00005 0.00000 0.00465 0.00488 2.06638 A23 2.14077 -0.00103 0.00000 -0.01810 -0.01941 2.12136 A24 2.05979 0.00014 0.00000 0.00514 0.00541 2.06520 A25 2.18788 0.00051 0.00000 -0.00789 -0.00954 2.17834 A26 2.08521 -0.00019 0.00000 -0.00337 -0.00379 2.08142 A27 1.99909 -0.00050 0.00000 0.00095 0.00054 1.99963 A28 1.42709 0.00016 0.00000 -0.03661 -0.03640 1.39069 D1 -1.33363 0.00332 0.00000 0.01650 0.01659 -1.31705 D2 1.94874 0.00428 0.00000 0.08546 0.08559 2.03433 D3 -0.11441 -0.00034 0.00000 -0.03854 -0.03839 -0.15280 D4 -3.02810 0.00404 0.00000 0.00430 0.00396 -3.02414 D5 -1.98804 -0.00167 0.00000 -0.07849 -0.07810 -2.06614 D6 -3.10880 0.00067 0.00000 0.03333 0.03343 -3.07537 D7 0.26070 0.00505 0.00000 0.07618 0.07577 0.33648 D8 1.30077 -0.00066 0.00000 -0.00662 -0.00629 1.29448 D9 -0.87917 0.00143 0.00000 0.02569 0.02697 -0.85219 D10 3.04399 -0.00379 0.00000 -0.00165 -0.00135 3.04264 D11 -0.25957 -0.00520 0.00000 -0.07947 -0.07905 -0.33862 D12 0.13009 0.00060 0.00000 0.04115 0.04096 0.17105 D13 3.10972 -0.00081 0.00000 -0.03667 -0.03674 3.07298 D14 2.00492 0.00172 0.00000 0.07970 0.07925 2.08417 D15 -1.29864 0.00031 0.00000 0.00188 0.00154 -1.29709 D16 0.85318 -0.00210 0.00000 -0.02812 -0.03010 0.82309 D17 -1.14145 -0.00104 0.00000 -0.01438 -0.01543 -1.15688 D18 -3.13350 -0.00007 0.00000 -0.00033 -0.00038 -3.13387 D19 -1.14457 -0.00105 0.00000 -0.01418 -0.01515 -1.15972 D20 -3.13921 0.00002 0.00000 -0.00044 -0.00049 -3.13969 D21 1.15193 0.00098 0.00000 0.01362 0.01457 1.16650 D22 -3.14112 0.00002 0.00000 0.00068 0.00081 -3.14031 D23 1.14743 0.00108 0.00000 0.01442 0.01548 1.16291 D24 -0.84461 0.00205 0.00000 0.02848 0.03053 -0.81408 D25 -1.95957 -0.00478 0.00000 -0.08920 -0.08927 -2.04883 D26 1.33708 -0.00345 0.00000 -0.01447 -0.01454 1.32253 D27 0.87672 -0.00126 0.00000 -0.02438 -0.02583 0.85089 D28 -1.32382 0.00315 0.00000 0.01358 0.01367 -1.31014 D29 1.96245 0.00419 0.00000 0.08196 0.08206 2.04451 D30 -2.00520 -0.00135 0.00000 -0.07412 -0.07371 -2.07891 D31 -0.11210 -0.00045 0.00000 -0.03816 -0.03800 -0.15009 D32 -3.02972 0.00391 0.00000 0.00450 0.00419 -3.02552 D33 1.28771 -0.00024 0.00000 -0.00281 -0.00248 1.28523 D34 -3.10238 0.00066 0.00000 0.03315 0.03324 -3.06914 D35 0.26319 0.00502 0.00000 0.07581 0.07543 0.33861 D36 2.02129 0.00151 0.00000 0.07658 0.07612 2.09742 D37 -1.28821 0.00012 0.00000 -0.00139 -0.00171 -1.28991 D38 3.04680 -0.00375 0.00000 -0.00109 -0.00084 3.04596 D39 -0.26270 -0.00514 0.00000 -0.07905 -0.07867 -0.34137 D40 0.12897 0.00061 0.00000 0.04159 0.04139 0.17036 D41 3.10266 -0.00077 0.00000 -0.03638 -0.03644 3.06621 D42 -1.97677 -0.00428 0.00000 -0.08514 -0.08523 -2.06200 D43 1.32545 -0.00297 0.00000 -0.01024 -0.01032 1.31513 Item Value Threshold Converged? Maximum Force 0.032157 0.000450 NO RMS Force 0.004515 0.000300 NO Maximum Displacement 0.188352 0.001800 NO RMS Displacement 0.039547 0.001200 NO Predicted change in Energy=-1.330721D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063436 1.223041 0.030006 2 1 0 0.115630 2.206539 -0.377656 3 1 0 -0.367058 1.215170 1.074120 4 6 0 0.286896 0.034030 -0.582468 5 1 0 0.649042 0.067632 -1.610948 6 6 0 -0.098176 -1.190406 -0.061968 7 1 0 0.069898 -2.143834 -0.540060 8 1 0 -0.400478 -1.253642 0.980597 9 6 0 -2.030999 1.280862 -0.824544 10 1 0 -2.192648 2.236101 -0.347739 11 1 0 -1.716992 1.341922 -1.863726 12 6 0 -2.417629 0.059955 -0.303433 13 1 0 -2.794769 0.028621 0.719565 14 6 0 -2.056258 -1.133111 -0.907625 15 1 0 -2.255840 -2.114060 -0.503119 16 1 0 -1.745666 -1.128360 -1.949623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079593 0.000000 3 H 1.087392 1.823033 0.000000 4 C 1.382608 2.188852 2.137061 0.000000 5 H 2.129630 2.525958 3.091746 1.090894 0.000000 6 C 2.415448 3.418275 2.673909 1.385079 2.130806 7 H 3.417396 4.353643 3.752255 2.189059 2.524438 8 H 2.674169 3.752875 2.470809 2.138635 3.092469 9 C 2.145904 2.380043 2.525458 2.643071 3.045157 10 H 2.387996 2.308661 2.529182 3.324507 3.791195 11 H 2.516863 2.512861 3.235634 2.714364 2.699228 12 C 2.646918 3.321254 2.727089 2.719005 3.333785 13 H 3.059790 3.797057 2.725324 3.345442 4.158443 14 C 3.225204 4.018859 3.506442 2.637862 3.042219 15 H 4.028287 4.930232 4.139922 3.329579 3.798079 16 H 3.503985 4.130019 4.066413 2.711378 2.698097 6 7 8 9 10 6 C 0.000000 7 H 1.079743 0.000000 8 H 1.087349 1.823758 0.000000 9 C 3.228698 4.027808 3.512954 0.000000 10 H 4.026093 4.933551 4.141818 1.079794 0.000000 11 H 3.504223 4.134677 4.069439 1.087303 1.823190 12 C 2.646048 3.331736 2.728217 1.382626 2.188193 13 H 3.060790 3.809531 2.728546 2.129724 2.524808 14 C 2.133660 2.382688 2.514263 2.415534 3.418137 15 H 2.388151 2.326222 2.526678 3.417508 4.353393 16 H 2.506255 2.512832 3.226672 2.674241 3.753055 11 12 13 14 15 11 H 0.000000 12 C 2.137486 0.000000 13 H 3.091886 1.090753 0.000000 14 C 2.674886 1.385295 2.131377 0.000000 15 H 3.753054 2.189153 2.525169 1.079685 0.000000 16 H 2.471941 2.138590 3.092537 1.087313 1.823254 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 -1.087717 1.166990 0.252156 2 1 0 -2.043019 1.357978 -0.213076 3 1 0 -1.126482 1.051327 1.332684 4 6 0 0.139290 1.298437 -0.371367 5 1 0 0.157588 1.476495 -1.447476 6 6 0 1.313363 0.903938 0.248607 7 1 0 2.286566 0.900965 -0.219059 8 1 0 1.329866 0.784414 1.329241 9 6 0 -1.312583 -0.906887 -0.251204 10 1 0 -2.286971 -0.897679 0.214025 11 1 0 -1.325894 -0.775486 -1.330456 12 6 0 -0.142179 -1.302495 0.369522 13 1 0 -0.164028 -1.496016 1.442747 14 6 0 1.089742 -1.159132 -0.247619 15 1 0 2.040661 -1.370565 0.217965 16 1 0 1.132222 -1.036539 -1.327163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4689356 4.0771955 2.5092461 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4098623773 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.79D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999102 -0.018293 0.001276 0.038188 Ang= -4.86 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.535795946 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0093 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 -0.011416985 -0.000651463 -0.005680223 2 1 0.012480944 0.001125512 -0.001367558 3 1 0.001998720 0.000656743 0.000467893 4 6 0.035319621 -0.000346736 0.002185110 5 1 0.000788319 -0.000010467 0.000845828 6 6 -0.013031657 0.001371973 -0.006218248 7 1 0.012006903 -0.001294629 -0.001296039 8 1 0.002264537 -0.000775790 0.000517586 9 6 0.011217562 -0.001367103 0.005793539 10 1 -0.012164748 0.001250404 0.001348523 11 1 -0.002172194 0.000742864 -0.000492501 12 6 -0.034985456 0.000570291 -0.002240654 13 1 -0.000583870 0.000040247 -0.000701783 14 6 0.012666446 0.000554242 0.006229914 15 1 -0.011909925 -0.001120654 0.001242325 16 1 -0.002478219 -0.000745435 -0.000633709 ------------------------------------------------------------------- Cartesian Forces: Max 0.035319621 RMS 0.008948698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020293679 RMS 0.003127921 Search for a saddle point. Step number 6 out of a maximum of 98 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 --- -0.05374 0.00682 0.01028 0.01281 0.01293 Eigenvalues --- 0.01557 0.01579 0.01786 0.01839 0.02447 Eigenvalues --- 0.02498 0.02609 0.02780 0.02929 0.03667 Eigenvalues --- 0.03985 0.05799 0.06687 0.07972 0.09555 Eigenvalues --- 0.09829 0.10224 0.10323 0.11013 0.11711 Eigenvalues --- 0.11993 0.12285 0.14942 0.31057 0.32892 Eigenvalues --- 0.33436 0.34854 0.34885 0.35008 0.36075 Eigenvalues --- 0.36247 0.36286 0.36369 0.40829 0.41911 Eigenvalues --- 0.46904 0.51457 Eigenvectors required to have negative eigenvalues: D2 D29 D42 D25 D4 1 0.21713 0.21546 0.21388 0.21377 -0.20997 D38 D32 D10 D3 D31 1 -0.20700 -0.20268 -0.20193 -0.20010 -0.19920 RFO step: Lambda0=8.994479368D-06 Lambda=-1.91225681D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.572 Iteration 1 RMS(Cart)= 0.03413926 RMS(Int)= 0.00111585 Iteration 2 RMS(Cart)= 0.00083049 RMS(Int)= 0.00071374 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00071374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04013 0.00084 0.00000 0.00264 0.00260 2.04274 R2 2.05487 -0.00012 0.00000 -0.00108 -0.00108 2.05379 R3 2.61275 0.00117 0.00000 0.00902 0.00911 2.62186 R4 4.36274 0.01080 0.00000 0.15756 0.15797 4.52071 R5 2.06149 -0.00053 0.00000 -0.00103 -0.00103 2.06046 R6 2.61742 0.00143 0.00000 0.00937 0.00948 2.62690 R7 5.13817 0.02029 0.00000 0.16099 0.16018 5.29835 R8 2.04042 0.00090 0.00000 0.00307 0.00302 2.04344 R9 2.05479 -0.00010 0.00000 -0.00110 -0.00110 2.05369 R10 4.39592 0.00983 0.00000 0.14346 0.14386 4.53979 R11 2.04051 0.00076 0.00000 0.00237 0.00231 2.04283 R12 2.05471 -0.00012 0.00000 -0.00104 -0.00104 2.05366 R13 2.61278 0.00116 0.00000 0.00900 0.00909 2.62187 R14 2.06122 -0.00045 0.00000 -0.00097 -0.00097 2.06026 R15 2.61783 0.00140 0.00000 0.00911 0.00920 2.62703 R16 2.04031 0.00080 0.00000 0.00320 0.00313 2.04344 R17 2.05472 -0.00011 0.00000 -0.00106 -0.00106 2.05366 A1 1.99927 -0.00031 0.00000 0.00103 0.00023 1.99950 A2 2.18234 -0.00010 0.00000 -0.01562 -0.01760 2.16474 A3 2.08275 0.00005 0.00000 -0.00156 -0.00230 2.08044 A4 1.41105 -0.00078 0.00000 -0.04925 -0.04924 1.36181 A5 2.06606 0.00003 0.00000 0.00077 0.00093 2.06700 A6 2.12154 -0.00085 0.00000 -0.01257 -0.01391 2.10763 A7 1.26013 -0.00180 0.00000 -0.03210 -0.03195 1.22818 A8 2.06441 0.00009 0.00000 0.00195 0.00220 2.06661 A9 2.01160 0.00174 0.00000 0.03882 0.03846 2.05005 A10 1.25910 -0.00223 0.00000 -0.03495 -0.03490 1.22420 A11 2.17844 -0.00022 0.00000 -0.01955 -0.02151 2.15693 A12 2.08176 0.00000 0.00000 -0.00164 -0.00255 2.07921 A13 2.00036 -0.00027 0.00000 0.00270 0.00169 2.00205 A14 1.39595 -0.00066 0.00000 -0.04642 -0.04657 1.34938 A15 1.99938 -0.00038 0.00000 0.00121 0.00042 1.99980 A16 2.18082 0.00006 0.00000 -0.01500 -0.01694 2.16388 A17 2.08353 -0.00005 0.00000 -0.00246 -0.00319 2.08035 A18 1.40329 -0.00045 0.00000 -0.04625 -0.04627 1.35702 A19 1.25728 -0.00187 0.00000 -0.03122 -0.03110 1.22618 A20 2.02628 0.00144 0.00000 0.03426 0.03392 2.06020 A21 1.25303 -0.00187 0.00000 -0.03190 -0.03190 1.22113 A22 2.06638 0.00006 0.00000 0.00104 0.00115 2.06753 A23 2.12136 -0.00080 0.00000 -0.01206 -0.01329 2.10807 A24 2.06520 0.00002 0.00000 0.00123 0.00140 2.06660 A25 2.17834 -0.00020 0.00000 -0.01988 -0.02176 2.15658 A26 2.08142 0.00006 0.00000 -0.00080 -0.00168 2.07974 A27 1.99963 -0.00034 0.00000 0.00215 0.00121 2.00084 A28 1.39069 -0.00075 0.00000 -0.04516 -0.04540 1.34529 D1 -1.31705 0.00181 0.00000 -0.00147 -0.00155 -1.31859 D2 2.03433 0.00377 0.00000 0.08731 0.08677 2.12110 D3 -0.15280 -0.00091 0.00000 -0.05058 -0.05023 -0.20303 D4 -3.02414 0.00218 0.00000 -0.00914 -0.00853 -3.03268 D5 -2.06614 -0.00207 0.00000 -0.08023 -0.07983 -2.14597 D6 -3.07537 0.00118 0.00000 0.04194 0.04175 -3.03362 D7 0.33648 0.00427 0.00000 0.08338 0.08344 0.41992 D8 1.29448 0.00001 0.00000 0.01229 0.01214 1.30663 D9 -0.85219 0.00075 0.00000 0.01385 0.01571 -0.83648 D10 3.04264 -0.00184 0.00000 0.00729 0.00662 3.04926 D11 -0.33862 -0.00439 0.00000 -0.08863 -0.08868 -0.42730 D12 0.17105 0.00126 0.00000 0.04886 0.04849 0.21955 D13 3.07298 -0.00129 0.00000 -0.04706 -0.04680 3.02617 D14 2.08417 0.00221 0.00000 0.07709 0.07663 2.16080 D15 -1.29709 -0.00034 0.00000 -0.01883 -0.01867 -1.31576 D16 0.82309 -0.00178 0.00000 -0.03489 -0.03649 0.78660 D17 -1.15688 -0.00091 0.00000 -0.01895 -0.01980 -1.17668 D18 -3.13387 0.00001 0.00000 -0.00279 -0.00287 -3.13674 D19 -1.15972 -0.00089 0.00000 -0.01812 -0.01891 -1.17863 D20 -3.13969 -0.00002 0.00000 -0.00219 -0.00222 3.14127 D21 1.16650 0.00090 0.00000 0.01397 0.01471 1.18121 D22 -3.14031 0.00010 0.00000 -0.00154 -0.00146 3.14141 D23 1.16291 0.00097 0.00000 0.01440 0.01522 1.17813 D24 -0.81408 0.00189 0.00000 0.03056 0.03215 -0.78193 D25 -2.04883 -0.00424 0.00000 -0.08585 -0.08526 -2.13409 D26 1.32253 -0.00183 0.00000 0.00646 0.00659 1.32912 D27 0.85089 -0.00068 0.00000 -0.01126 -0.01307 0.83781 D28 -1.31014 0.00167 0.00000 -0.00379 -0.00390 -1.31404 D29 2.04451 0.00368 0.00000 0.08413 0.08359 2.12811 D30 -2.07891 -0.00179 0.00000 -0.07596 -0.07557 -2.15448 D31 -0.15009 -0.00100 0.00000 -0.05109 -0.05075 -0.20084 D32 -3.02552 0.00209 0.00000 -0.00914 -0.00849 -3.03401 D33 1.28523 0.00033 0.00000 0.01556 0.01540 1.30063 D34 -3.06914 0.00112 0.00000 0.04044 0.04022 -3.02892 D35 0.33861 0.00422 0.00000 0.08238 0.08247 0.42109 D36 2.09742 0.00204 0.00000 0.07274 0.07227 2.16969 D37 -1.28991 -0.00047 0.00000 -0.02102 -0.02088 -1.31079 D38 3.04596 -0.00184 0.00000 0.00617 0.00548 3.05144 D39 -0.34137 -0.00435 0.00000 -0.08760 -0.08767 -0.42904 D40 0.17036 0.00124 0.00000 0.04812 0.04774 0.21810 D41 3.06621 -0.00127 0.00000 -0.04565 -0.04541 3.02081 D42 -2.06200 -0.00387 0.00000 -0.08082 -0.08023 -2.14223 D43 1.31513 -0.00151 0.00000 0.00925 0.00931 1.32444 Item Value Threshold Converged? Maximum Force 0.020294 0.000450 NO RMS Force 0.003128 0.000300 NO Maximum Displacement 0.155035 0.001800 NO RMS Displacement 0.034282 0.001200 NO Predicted change in Energy=-9.647132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066648 1.224126 0.004552 2 1 0 0.158244 2.202616 -0.396041 3 1 0 -0.372703 1.222307 1.047388 4 6 0 0.329888 0.033209 -0.586584 5 1 0 0.731083 0.065036 -1.599937 6 6 0 -0.104480 -1.188448 -0.085345 7 1 0 0.107663 -2.138042 -0.557114 8 1 0 -0.404680 -1.256032 0.956947 9 6 0 -2.027987 1.279423 -0.798916 10 1 0 -2.232909 2.231254 -0.329209 11 1 0 -1.714904 1.345927 -1.837466 12 6 0 -2.458952 0.059124 -0.298796 13 1 0 -2.870380 0.027278 0.710332 14 6 0 -2.051727 -1.133841 -0.884932 15 1 0 -2.293449 -2.109219 -0.485549 16 1 0 -1.746543 -1.134256 -1.927952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080969 0.000000 3 H 1.086821 1.823842 0.000000 4 C 1.387431 2.184512 2.139498 0.000000 5 H 2.134069 2.519277 3.092887 1.090346 0.000000 6 C 2.414544 3.415387 2.677081 1.390094 2.136206 7 H 3.413214 4.343940 3.754614 2.182793 2.515887 8 H 2.678153 3.756289 2.480194 2.141079 3.093999 9 C 2.120252 2.407115 2.480336 2.675389 3.119109 10 H 2.412133 2.392258 2.524552 3.386084 3.884906 11 H 2.474795 2.514021 3.184206 2.732967 2.771273 12 C 2.678127 3.384335 2.741831 2.803769 3.445189 13 H 3.129134 3.889565 2.789282 3.453076 4.278937 14 C 3.208072 4.031740 3.479140 2.668915 3.113290 15 H 4.038568 4.960920 4.139834 3.388525 3.888064 16 H 3.481176 4.136385 4.036518 2.733827 2.772098 6 7 8 9 10 6 C 0.000000 7 H 1.081342 0.000000 8 H 1.086766 1.825601 0.000000 9 C 3.209275 4.037145 3.485213 0.000000 10 H 4.035348 4.961952 4.142195 1.081018 0.000000 11 H 3.476557 4.135105 4.036783 1.086753 1.823999 12 C 2.673113 3.388478 2.743457 1.387436 2.184071 13 H 3.124307 3.894068 2.790587 2.134319 2.518834 14 C 2.105728 2.403924 2.473906 2.414913 3.415482 15 H 2.408229 2.402351 2.525108 3.413439 4.343710 16 H 2.468706 2.514928 3.184033 2.679512 3.757551 11 12 13 14 15 11 H 0.000000 12 C 2.139386 0.000000 13 H 3.092771 1.090241 0.000000 14 C 2.677690 1.390163 2.136178 0.000000 15 H 3.755054 2.182655 2.515472 1.081341 0.000000 16 H 2.482035 2.141456 3.093980 1.086752 1.824880 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 1.010319 1.221891 0.260486 2 1 0 1.144764 2.190041 -0.201146 3 1 0 0.853485 1.251835 1.335514 4 6 0 1.358976 0.020464 -0.339494 5 1 0 1.613108 0.024255 -1.399804 6 6 0 1.039282 -1.192479 0.259609 7 1 0 1.214269 -2.153342 -0.204528 8 1 0 0.890317 -1.228086 1.335528 9 6 0 -1.044929 1.192032 -0.259640 10 1 0 -1.213132 2.155248 0.201362 11 1 0 -0.882656 1.227059 -1.333638 12 6 0 -1.361457 -0.019503 0.337830 13 1 0 -1.626306 -0.023760 1.395404 14 6 0 -1.001455 -1.222490 -0.258641 15 1 0 -1.152826 -2.188042 0.204061 16 1 0 -0.845434 -1.254697 -1.333652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4941173 4.0115583 2.4784551 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7147121402 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.81D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.748915 -0.008756 0.009678 0.662537 Ang= -83.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.545205427 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0096 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 -0.010457517 -0.000987693 -0.004952240 2 1 0.010186821 0.001046247 -0.000687431 3 1 0.002313986 0.000695243 0.000728232 4 6 0.022753161 0.000237581 0.002874882 5 1 0.000496136 -0.000075103 0.000413457 6 6 -0.011852824 0.001326565 -0.006116620 7 1 0.009769110 -0.001268425 -0.000298321 8 1 0.002336682 -0.000944508 0.000686153 9 6 0.010301515 -0.001761431 0.004834528 10 1 -0.009987770 0.001254203 0.000739148 11 1 -0.002416230 0.000872193 -0.000714185 12 6 -0.022616878 0.000976845 -0.002779155 13 1 -0.000353153 -0.000002105 -0.000295046 14 6 0.011695040 0.000435184 0.006085715 15 1 -0.009665652 -0.001035869 0.000291099 16 1 -0.002502428 -0.000768928 -0.000810214 ------------------------------------------------------------------- Cartesian Forces: Max 0.022753161 RMS 0.006606059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011388951 RMS 0.002087671 Search for a saddle point. Step number 7 out of a maximum of 98 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 --- -0.05319 0.00769 0.01014 0.01276 0.01285 Eigenvalues --- 0.01556 0.01594 0.01783 0.01833 0.02433 Eigenvalues --- 0.02494 0.02627 0.02817 0.02918 0.03599 Eigenvalues --- 0.03956 0.05761 0.06472 0.07874 0.09451 Eigenvalues --- 0.09702 0.10061 0.10109 0.10864 0.11555 Eigenvalues --- 0.11744 0.12099 0.14874 0.31044 0.32861 Eigenvalues --- 0.33307 0.34824 0.34882 0.34978 0.36074 Eigenvalues --- 0.36248 0.36285 0.36366 0.40799 0.41897 Eigenvalues --- 0.46886 0.51432 Eigenvectors required to have negative eigenvalues: D25 D42 D2 D29 D4 1 0.21963 0.21924 0.21298 0.21134 -0.20831 D38 D10 D32 D12 D40 1 -0.20676 -0.20178 -0.20105 -0.19836 -0.19697 RFO step: Lambda0=4.324651602D-05 Lambda=-1.24355664D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.611 Iteration 1 RMS(Cart)= 0.03011252 RMS(Int)= 0.00123645 Iteration 2 RMS(Cart)= 0.00089891 RMS(Int)= 0.00082182 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00082182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04274 0.00105 0.00000 0.00321 0.00314 2.04588 R2 2.05379 0.00005 0.00000 -0.00041 -0.00041 2.05338 R3 2.62186 0.00097 0.00000 0.01006 0.01017 2.63203 R4 4.52071 0.00777 0.00000 0.17702 0.17756 4.69827 R5 2.06046 -0.00020 0.00000 -0.00039 -0.00039 2.06006 R6 2.62690 0.00149 0.00000 0.00757 0.00768 2.63457 R7 5.29835 0.01139 0.00000 0.11539 0.11433 5.41268 R8 2.04344 0.00097 0.00000 0.00408 0.00401 2.04745 R9 2.05369 0.00007 0.00000 -0.00037 -0.00037 2.05332 R10 4.53979 0.00680 0.00000 0.16221 0.16275 4.70253 R11 2.04283 0.00104 0.00000 0.00337 0.00331 2.04613 R12 2.05366 0.00004 0.00000 -0.00038 -0.00038 2.05328 R13 2.62187 0.00096 0.00000 0.01016 0.01028 2.63216 R14 2.06026 -0.00014 0.00000 -0.00029 -0.00029 2.05997 R15 2.62703 0.00150 0.00000 0.00789 0.00800 2.63503 R16 2.04344 0.00093 0.00000 0.00439 0.00432 2.04776 R17 2.05366 0.00008 0.00000 -0.00027 -0.00027 2.05339 A1 1.99950 -0.00022 0.00000 -0.00070 -0.00214 1.99736 A2 2.16474 -0.00046 0.00000 -0.02344 -0.02581 2.13892 A3 2.08044 0.00010 0.00000 -0.00339 -0.00465 2.07579 A4 1.36181 -0.00108 0.00000 -0.05811 -0.05836 1.30345 A5 2.06700 0.00004 0.00000 -0.00267 -0.00259 2.06440 A6 2.10763 -0.00048 0.00000 -0.00541 -0.00655 2.10108 A7 1.22818 -0.00116 0.00000 -0.02527 -0.02533 1.20286 A8 2.06661 -0.00013 0.00000 -0.00230 -0.00216 2.06445 A9 2.05005 0.00117 0.00000 0.02686 0.02670 2.07676 A10 1.22420 -0.00141 0.00000 -0.02433 -0.02444 1.19977 A11 2.15693 -0.00044 0.00000 -0.02676 -0.02852 2.12840 A12 2.07921 0.00011 0.00000 -0.00011 -0.00125 2.07796 A13 2.00205 -0.00040 0.00000 -0.00018 -0.00147 2.00057 A14 1.34938 -0.00112 0.00000 -0.05077 -0.05116 1.29821 A15 1.99980 -0.00032 0.00000 -0.00155 -0.00295 1.99685 A16 2.16388 -0.00039 0.00000 -0.02252 -0.02486 2.13902 A17 2.08035 0.00012 0.00000 -0.00342 -0.00465 2.07569 A18 1.35702 -0.00092 0.00000 -0.05553 -0.05578 1.30123 A19 1.22618 -0.00116 0.00000 -0.02487 -0.02498 1.20120 A20 2.06020 0.00096 0.00000 0.02262 0.02249 2.08269 A21 1.22113 -0.00126 0.00000 -0.02353 -0.02368 1.19745 A22 2.06753 0.00004 0.00000 -0.00261 -0.00259 2.06494 A23 2.10807 -0.00048 0.00000 -0.00653 -0.00763 2.10044 A24 2.06660 -0.00013 0.00000 -0.00180 -0.00172 2.06488 A25 2.15658 -0.00039 0.00000 -0.02577 -0.02750 2.12907 A26 2.07974 0.00001 0.00000 -0.00149 -0.00260 2.07714 A27 2.00084 -0.00036 0.00000 0.00013 -0.00115 1.99969 A28 1.34529 -0.00110 0.00000 -0.04850 -0.04885 1.29643 D1 -1.31859 0.00066 0.00000 -0.01932 -0.01950 -1.33809 D2 2.12110 0.00284 0.00000 0.08471 0.08368 2.20478 D3 -0.20303 -0.00106 0.00000 -0.06120 -0.06070 -0.26373 D4 -3.03268 0.00101 0.00000 -0.02326 -0.02210 -3.05478 D5 -2.14597 -0.00188 0.00000 -0.08138 -0.08095 -2.22693 D6 -3.03362 0.00127 0.00000 0.04713 0.04672 -2.98690 D7 0.41992 0.00334 0.00000 0.08506 0.08532 0.50524 D8 1.30663 0.00045 0.00000 0.02694 0.02646 1.33309 D9 -0.83648 0.00042 0.00000 0.00959 0.01183 -0.82466 D10 3.04926 -0.00061 0.00000 0.01014 0.00904 3.05830 D11 -0.42730 -0.00335 0.00000 -0.08738 -0.08767 -0.51497 D12 0.21955 0.00143 0.00000 0.04813 0.04772 0.26726 D13 3.02617 -0.00131 0.00000 -0.04939 -0.04899 2.97718 D14 2.16080 0.00218 0.00000 0.06874 0.06835 2.22915 D15 -1.31576 -0.00056 0.00000 -0.02878 -0.02836 -1.34412 D16 0.78660 -0.00132 0.00000 -0.03996 -0.04121 0.74540 D17 -1.17668 -0.00071 0.00000 -0.02253 -0.02316 -1.19984 D18 -3.13674 0.00014 0.00000 -0.00647 -0.00657 3.13987 D19 -1.17863 -0.00069 0.00000 -0.02188 -0.02249 -1.20112 D20 3.14127 -0.00008 0.00000 -0.00444 -0.00444 3.13683 D21 1.18121 0.00078 0.00000 0.01162 0.01215 1.19336 D22 3.14141 0.00025 0.00000 -0.00448 -0.00454 3.13687 D23 1.17813 0.00086 0.00000 0.01295 0.01351 1.19164 D24 -0.78193 0.00171 0.00000 0.02902 0.03010 -0.75184 D25 -2.13409 -0.00330 0.00000 -0.07220 -0.07119 -2.20528 D26 1.32912 -0.00076 0.00000 0.02113 0.02124 1.35035 D27 0.83781 -0.00052 0.00000 -0.00438 -0.00608 0.83174 D28 -1.31404 0.00056 0.00000 -0.02076 -0.02091 -1.33495 D29 2.12811 0.00273 0.00000 0.08222 0.08121 2.20931 D30 -2.15448 -0.00170 0.00000 -0.07782 -0.07739 -2.23187 D31 -0.20084 -0.00111 0.00000 -0.06230 -0.06179 -0.26263 D32 -3.03401 0.00098 0.00000 -0.02197 -0.02082 -3.05484 D33 1.30063 0.00064 0.00000 0.02952 0.02905 1.32968 D34 -3.02892 0.00123 0.00000 0.04504 0.04465 -2.98427 D35 0.42109 0.00332 0.00000 0.08536 0.08562 0.50671 D36 2.16969 0.00202 0.00000 0.06493 0.06452 2.23421 D37 -1.31079 -0.00069 0.00000 -0.03167 -0.03125 -1.34204 D38 3.05144 -0.00062 0.00000 0.00841 0.00732 3.05876 D39 -0.42904 -0.00334 0.00000 -0.08818 -0.08845 -0.51749 D40 0.21810 0.00144 0.00000 0.04885 0.04844 0.26654 D41 3.02081 -0.00127 0.00000 -0.04774 -0.04733 2.97348 D42 -2.14223 -0.00309 0.00000 -0.06914 -0.06815 -2.21038 D43 1.32444 -0.00055 0.00000 0.02352 0.02368 1.34812 Item Value Threshold Converged? Maximum Force 0.011389 0.000450 NO RMS Force 0.002088 0.000300 NO Maximum Displacement 0.116145 0.001800 NO RMS Displacement 0.030201 0.001200 NO Predicted change in Energy=-6.475730D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075665 1.227652 -0.018557 2 1 0 0.205638 2.195434 -0.413980 3 1 0 -0.371888 1.237962 1.026839 4 6 0 0.360562 0.031658 -0.583562 5 1 0 0.792545 0.060348 -1.584045 6 6 0 -0.111137 -1.188861 -0.102413 7 1 0 0.151479 -2.129889 -0.570805 8 1 0 -0.400512 -1.268159 0.941909 9 6 0 -2.019614 1.280477 -0.775879 10 1 0 -2.278339 2.224207 -0.312395 11 1 0 -1.718537 1.359086 -1.816920 12 6 0 -2.489596 0.058352 -0.300870 13 1 0 -2.927551 0.025308 0.696827 14 6 0 -2.045942 -1.135670 -0.868168 15 1 0 -2.334856 -2.101826 -0.471527 16 1 0 -1.755070 -1.145616 -1.915075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082632 0.000000 3 H 1.086603 1.823801 0.000000 4 C 1.392813 2.175933 2.141271 0.000000 5 H 2.137087 2.504417 3.091827 1.090138 0.000000 6 C 2.418228 3.413338 2.689363 1.394156 2.138317 7 H 3.410228 4.328503 3.764146 2.171673 2.496949 8 H 2.693900 3.768598 2.507723 2.143787 3.093342 9 C 2.086928 2.433077 2.442663 2.694768 3.170187 10 H 2.435413 2.486220 2.529977 3.441599 3.966070 11 H 2.439347 2.523920 3.148826 2.757878 2.836632 12 C 2.697041 3.441541 2.763870 2.864268 3.524059 13 H 3.176580 3.969913 2.847955 3.528615 4.363796 14 C 3.192041 4.046252 3.468088 2.689780 3.162269 15 H 4.049019 4.992381 4.153616 3.439416 3.961480 16 H 3.471252 4.154550 4.031067 2.763115 2.838005 6 7 8 9 10 6 C 0.000000 7 H 1.083462 0.000000 8 H 1.086571 1.826356 0.000000 9 C 3.192722 4.047998 3.473879 0.000000 10 H 4.048443 4.992889 4.158863 1.082767 0.000000 11 H 3.466310 4.150025 4.031222 1.086551 1.823570 12 C 2.692953 3.440427 2.769188 1.392878 2.176165 13 H 3.169413 3.966382 2.849394 2.137443 2.505028 14 C 2.081509 2.430134 2.449770 2.418052 3.413454 15 H 2.432010 2.488474 2.536630 3.410569 4.329328 16 H 2.447474 2.531952 3.164207 2.693265 3.768037 11 12 13 14 15 11 H 0.000000 12 C 2.141226 0.000000 13 H 3.091861 1.090089 0.000000 14 C 2.689076 1.394397 2.138764 0.000000 15 H 3.764020 2.172427 2.498208 1.083629 0.000000 16 H 2.506891 2.143531 3.093187 1.086610 1.826012 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 1.005766 1.213728 0.259838 2 1 0 1.216763 2.170937 -0.199861 3 1 0 0.836698 1.257568 1.332313 4 6 0 1.396887 0.005365 -0.311834 5 1 0 1.705242 0.004494 -1.357452 6 6 0 1.012623 -1.204486 0.264598 7 1 0 1.237493 -2.157517 -0.199143 8 1 0 0.852156 -1.250100 1.338286 9 6 0 -1.015563 1.204985 -0.259217 10 1 0 -1.237217 2.160603 0.199094 11 1 0 -0.843074 1.250235 -1.331034 12 6 0 -1.398823 -0.006667 0.310974 13 1 0 -1.713346 -0.010352 1.354697 14 6 0 -1.000647 -1.213016 -0.263936 15 1 0 -1.219087 -2.168687 0.197831 16 1 0 -0.837080 -1.256641 -1.337278 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5104923 3.9723315 2.4537718 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1915460428 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.96D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.000094 0.008754 0.005219 Ang= -1.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.551566868 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0098 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 -0.008790956 -0.001033276 -0.003518246 2 1 0.007259823 0.001036931 -0.000195889 3 1 0.002186268 0.000771649 0.000823462 4 6 0.013050094 0.000433264 0.002610028 5 1 0.000316318 -0.000084477 0.000097919 6 6 -0.008808901 0.000871550 -0.005614652 7 1 0.006835791 -0.001116018 0.000508888 8 1 0.001729973 -0.000853044 0.000588865 9 6 0.008643932 -0.001420546 0.003416702 10 1 -0.007158500 0.001127037 0.000277309 11 1 -0.002242141 0.000896194 -0.000812610 12 6 -0.012783461 0.000795008 -0.002488585 13 1 -0.000225970 -0.000058531 -0.000041544 14 6 0.008579438 0.000192416 0.005535525 15 1 -0.006819144 -0.000774727 -0.000548084 16 1 -0.001772566 -0.000783431 -0.000639090 ------------------------------------------------------------------- Cartesian Forces: Max 0.013050094 RMS 0.004481075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005098887 RMS 0.001322893 Search for a saddle point. Step number 8 out of a maximum of 98 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 --- -0.05259 0.00862 0.00999 0.01271 0.01275 Eigenvalues --- 0.01550 0.01591 0.01778 0.01836 0.02419 Eigenvalues --- 0.02490 0.02610 0.02779 0.02897 0.03509 Eigenvalues --- 0.03920 0.05721 0.06280 0.07763 0.09272 Eigenvalues --- 0.09550 0.09800 0.09953 0.10649 0.11357 Eigenvalues --- 0.11482 0.11890 0.14836 0.31033 0.32830 Eigenvalues --- 0.33147 0.34733 0.34880 0.34945 0.36073 Eigenvalues --- 0.36248 0.36284 0.36364 0.40787 0.41883 Eigenvalues --- 0.46869 0.51426 Eigenvectors required to have negative eigenvalues: D25 D42 D2 D29 D38 1 0.22398 0.22341 0.20925 0.20740 -0.20602 D4 D10 D12 D32 D40 1 -0.20569 -0.20121 -0.19947 -0.19880 -0.19819 RFO step: Lambda0=5.704656894D-05 Lambda=-7.13667594D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.02841114 RMS(Int)= 0.00145329 Iteration 2 RMS(Cart)= 0.00105809 RMS(Int)= 0.00095639 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00095639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04588 0.00128 0.00000 0.00512 0.00504 2.05092 R2 2.05338 0.00020 0.00000 0.00042 0.00042 2.05380 R3 2.63203 0.00123 0.00000 0.01348 0.01365 2.64568 R4 4.69827 0.00475 0.00000 0.17800 0.17854 4.87682 R5 2.06006 0.00004 0.00000 0.00037 0.00037 2.06044 R6 2.63457 0.00139 0.00000 0.00632 0.00647 2.64105 R7 5.41268 0.00510 0.00000 0.07689 0.07579 5.48847 R8 2.04745 0.00079 0.00000 0.00517 0.00509 2.05254 R9 2.05332 0.00016 0.00000 0.00044 0.00044 2.05376 R10 4.70253 0.00424 0.00000 0.17586 0.17644 4.87897 R11 2.04613 0.00119 0.00000 0.00403 0.00390 2.05003 R12 2.05328 0.00021 0.00000 0.00053 0.00053 2.05382 R13 2.63216 0.00122 0.00000 0.01276 0.01287 2.64502 R14 2.05997 0.00007 0.00000 0.00047 0.00047 2.06044 R15 2.63503 0.00128 0.00000 0.00526 0.00537 2.64040 R16 2.04776 0.00066 0.00000 0.00420 0.00407 2.05184 R17 2.05339 0.00014 0.00000 0.00038 0.00038 2.05377 A1 1.99736 -0.00031 0.00000 -0.00660 -0.00898 1.98838 A2 2.13892 -0.00067 0.00000 -0.03238 -0.03531 2.10361 A3 2.07579 0.00023 0.00000 -0.00583 -0.00790 2.06790 A4 1.30345 -0.00112 0.00000 -0.06547 -0.06598 1.23747 A5 2.06440 0.00009 0.00000 -0.00452 -0.00446 2.05994 A6 2.10108 -0.00020 0.00000 -0.00256 -0.00368 2.09740 A7 1.20286 -0.00074 0.00000 -0.02476 -0.02500 1.17785 A8 2.06445 -0.00029 0.00000 -0.00494 -0.00488 2.05957 A9 2.07676 0.00076 0.00000 0.01995 0.01982 2.09658 A10 1.19977 -0.00078 0.00000 -0.01705 -0.01706 1.18270 A11 2.12840 -0.00021 0.00000 -0.02576 -0.02717 2.10123 A12 2.07796 0.00000 0.00000 -0.00099 -0.00202 2.07594 A13 2.00057 -0.00058 0.00000 -0.00622 -0.00741 1.99317 A14 1.29821 -0.00109 0.00000 -0.05158 -0.05178 1.24643 A15 1.99685 -0.00031 0.00000 -0.00553 -0.00787 1.98898 A16 2.13902 -0.00068 0.00000 -0.03351 -0.03636 2.10267 A17 2.07569 0.00024 0.00000 -0.00535 -0.00736 2.06834 A18 1.30123 -0.00105 0.00000 -0.06455 -0.06518 1.23605 A19 1.20120 -0.00069 0.00000 -0.02176 -0.02206 1.17914 A20 2.08269 0.00062 0.00000 0.01601 0.01595 2.09864 A21 1.19745 -0.00063 0.00000 -0.01367 -0.01372 1.18373 A22 2.06494 0.00005 0.00000 -0.00571 -0.00567 2.05928 A23 2.10044 -0.00009 0.00000 0.00073 -0.00029 2.10015 A24 2.06488 -0.00034 0.00000 -0.00627 -0.00623 2.05866 A25 2.12907 -0.00031 0.00000 -0.02755 -0.02884 2.10023 A26 2.07714 0.00009 0.00000 0.00099 0.00005 2.07720 A27 1.99969 -0.00056 0.00000 -0.00517 -0.00624 1.99344 A28 1.29643 -0.00109 0.00000 -0.05101 -0.05132 1.24511 D1 -1.33809 -0.00004 0.00000 -0.03601 -0.03603 -1.37412 D2 2.20478 0.00191 0.00000 0.08522 0.08372 2.28850 D3 -0.26373 -0.00100 0.00000 -0.07110 -0.07039 -0.33412 D4 -3.05478 0.00032 0.00000 -0.03192 -0.03047 -3.08524 D5 -2.22693 -0.00154 0.00000 -0.08449 -0.08388 -2.31080 D6 -2.98690 0.00117 0.00000 0.05586 0.05530 -2.93160 D7 0.50524 0.00248 0.00000 0.09504 0.09522 0.60046 D8 1.33309 0.00062 0.00000 0.04247 0.04181 1.37490 D9 -0.82466 0.00018 0.00000 0.00812 0.01073 -0.81392 D10 3.05830 0.00000 0.00000 0.00705 0.00596 3.06426 D11 -0.51497 -0.00225 0.00000 -0.08291 -0.08325 -0.59822 D12 0.26726 0.00124 0.00000 0.04615 0.04579 0.31306 D13 2.97718 -0.00100 0.00000 -0.04382 -0.04341 2.93377 D14 2.22915 0.00185 0.00000 0.06294 0.06262 2.29177 D15 -1.34412 -0.00040 0.00000 -0.02703 -0.02658 -1.37070 D16 0.74540 -0.00085 0.00000 -0.04340 -0.04448 0.70092 D17 -1.19984 -0.00048 0.00000 -0.02380 -0.02434 -1.22418 D18 3.13987 0.00033 0.00000 -0.00712 -0.00740 3.13247 D19 -1.20112 -0.00048 0.00000 -0.02326 -0.02372 -1.22483 D20 3.13683 -0.00010 0.00000 -0.00366 -0.00358 3.13325 D21 1.19336 0.00070 0.00000 0.01302 0.01336 1.20672 D22 3.13687 0.00036 0.00000 -0.00599 -0.00609 3.13078 D23 1.19164 0.00073 0.00000 0.01361 0.01404 1.20568 D24 -0.75184 0.00154 0.00000 0.03029 0.03099 -0.72085 D25 -2.20528 -0.00232 0.00000 -0.06206 -0.06094 -2.26622 D26 1.35035 -0.00030 0.00000 0.02275 0.02277 1.37312 D27 0.83174 -0.00060 0.00000 -0.00407 -0.00564 0.82610 D28 -1.33495 -0.00014 0.00000 -0.03902 -0.03908 -1.37403 D29 2.20931 0.00182 0.00000 0.08048 0.07894 2.28825 D30 -2.23187 -0.00144 0.00000 -0.08040 -0.07981 -2.31167 D31 -0.26263 -0.00102 0.00000 -0.07001 -0.06931 -0.33195 D32 -3.05484 0.00026 0.00000 -0.03286 -0.03133 -3.08617 D33 1.32968 0.00074 0.00000 0.04467 0.04397 1.37365 D34 -2.98427 0.00116 0.00000 0.05506 0.05447 -2.92980 D35 0.50671 0.00244 0.00000 0.09221 0.09245 0.59916 D36 2.23421 0.00177 0.00000 0.05881 0.05852 2.29273 D37 -1.34204 -0.00045 0.00000 -0.02692 -0.02646 -1.36850 D38 3.05876 0.00004 0.00000 0.00779 0.00663 3.06539 D39 -0.51749 -0.00218 0.00000 -0.07794 -0.07835 -0.59584 D40 0.26654 0.00124 0.00000 0.04483 0.04449 0.31103 D41 2.97348 -0.00098 0.00000 -0.04090 -0.04049 2.93299 D42 -2.21038 -0.00219 0.00000 -0.05697 -0.05581 -2.26619 D43 1.34812 -0.00020 0.00000 0.02352 0.02354 1.37166 Item Value Threshold Converged? Maximum Force 0.005099 0.000450 NO RMS Force 0.001323 0.000300 NO Maximum Displacement 0.090318 0.001800 NO RMS Displacement 0.028478 0.001200 NO Predicted change in Energy=-3.942635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093885 1.232795 -0.040919 2 1 0 0.251768 2.185422 -0.429377 3 1 0 -0.367204 1.258623 1.010660 4 6 0 0.382931 0.030781 -0.577486 5 1 0 0.840339 0.057168 -1.566887 6 6 0 -0.116995 -1.190773 -0.118014 7 1 0 0.197005 -2.121968 -0.580633 8 1 0 -0.395754 -1.284891 0.928208 9 6 0 -2.002122 1.284320 -0.753972 10 1 0 -2.325325 2.213004 -0.295776 11 1 0 -1.726509 1.381158 -1.800808 12 6 0 -2.508706 0.058394 -0.307204 13 1 0 -2.968258 0.024212 0.680963 14 6 0 -2.041513 -1.139520 -0.854029 15 1 0 -2.381809 -2.092048 -0.459290 16 1 0 -1.762446 -1.166214 -1.904058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085300 0.000000 3 H 1.086825 1.820930 0.000000 4 C 1.400034 2.163705 2.143014 0.000000 5 H 2.140900 2.483911 3.089564 1.090336 0.000000 6 C 2.424903 3.410517 2.708515 1.397582 2.138475 7 H 3.410329 4.310393 3.778749 2.160766 2.476935 8 H 2.714604 3.782248 2.545011 2.145800 3.091043 9 C 2.037760 2.448952 2.405730 2.700182 3.200987 10 H 2.450527 2.580701 2.540050 3.489427 4.035440 11 H 2.405137 2.537961 3.125232 2.787430 2.897651 12 C 2.698423 3.487032 2.786278 2.904372 3.578115 13 H 3.200595 4.033888 2.897922 3.579694 4.422593 14 C 3.175260 4.061367 3.468640 2.706290 3.200828 15 H 4.057611 5.023283 4.176886 3.487715 4.028416 16 H 3.465635 4.179140 4.040064 2.791994 2.895658 6 7 8 9 10 6 C 0.000000 7 H 1.086157 0.000000 8 H 1.086805 1.824462 0.000000 9 C 3.175567 4.058202 3.465687 0.000000 10 H 4.061282 5.023472 4.178116 1.084831 0.000000 11 H 3.469460 4.178591 4.040576 1.086833 1.820898 12 C 2.704901 3.485630 2.791993 1.399687 2.162430 13 H 3.200665 4.026985 2.897009 2.140171 2.481571 14 C 2.061095 2.459860 2.430231 2.426223 3.410514 15 H 2.461330 2.581840 2.553637 3.410404 4.308526 16 H 2.428593 2.550366 3.147008 2.717584 3.784510 11 12 13 14 15 11 H 0.000000 12 C 2.142986 0.000000 13 H 3.089083 1.090336 0.000000 14 C 2.710984 1.397241 2.137599 0.000000 15 H 3.780508 2.159544 2.474400 1.085785 0.000000 16 H 2.549717 2.146279 3.090863 1.086809 1.824317 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 0.984214 1.214952 0.254686 2 1 0 1.269544 2.157654 -0.201138 3 1 0 0.822300 1.275347 1.327684 4 6 0 1.424229 0.001188 -0.286847 5 1 0 1.774743 -0.002045 -1.319301 6 6 0 0.997922 -1.209890 0.265230 7 1 0 1.278803 -2.152725 -0.195100 8 1 0 0.832254 -1.269625 1.337671 9 6 0 -0.988927 1.212224 -0.254407 10 1 0 -1.279376 2.152253 0.202586 11 1 0 -0.826502 1.274608 -1.327222 12 6 0 -1.423106 -0.003786 0.285899 13 1 0 -1.775737 -0.008419 1.317627 14 6 0 -0.993811 -1.213971 -0.264955 15 1 0 -1.273157 -2.156264 0.196542 16 1 0 -0.826004 -1.275090 -1.336990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5176653 3.9637763 2.4374280 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8958745152 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.19D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000001 0.006505 0.001296 Ang= -0.76 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555419798 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0100 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 -0.006956110 -0.000067058 -0.001936010 2 1 0.003773701 0.000879809 0.000182414 3 1 0.001815091 0.000699594 0.000873576 4 6 0.004808627 -0.001120035 0.001429287 5 1 0.000262336 -0.000011075 0.000092305 6 6 -0.003554018 0.000860438 -0.003805728 7 1 0.003625118 -0.000651603 0.000807063 8 1 0.000939036 -0.000558595 0.000337071 9 6 0.007262811 -0.000717112 0.001666301 10 1 -0.003736901 0.001285707 0.000010575 11 1 -0.001822961 0.000820412 -0.000811820 12 6 -0.005400237 -0.000914556 -0.001337569 13 1 -0.000234739 0.000004122 -0.000049758 14 6 0.003897161 0.000689946 0.003694647 15 1 -0.003626929 -0.000743160 -0.000764804 16 1 -0.001051986 -0.000456834 -0.000387547 ------------------------------------------------------------------- Cartesian Forces: Max 0.007262811 RMS 0.002478417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002470526 RMS 0.000774691 Search for a saddle point. Step number 9 out of a maximum of 98 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 --- -0.05226 0.00861 0.00996 0.01258 0.01266 Eigenvalues --- 0.01540 0.01561 0.01772 0.01872 0.02404 Eigenvalues --- 0.02487 0.02589 0.02786 0.02882 0.03424 Eigenvalues --- 0.03895 0.05679 0.06107 0.07626 0.08994 Eigenvalues --- 0.09341 0.09459 0.09855 0.10374 0.11125 Eigenvalues --- 0.11205 0.11664 0.14789 0.31019 0.32796 Eigenvalues --- 0.32947 0.34573 0.34879 0.34927 0.36072 Eigenvalues --- 0.36247 0.36282 0.36363 0.40821 0.41869 Eigenvalues --- 0.46854 0.51397 Eigenvectors required to have negative eigenvalues: D25 D42 D2 D29 D4 1 -0.22141 -0.22077 -0.21260 -0.21061 0.20542 D38 D10 D32 D12 D24 1 0.20347 0.19854 0.19839 0.19480 0.19410 RFO step: Lambda0=3.136599721D-07 Lambda=-3.00503812D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.951 Iteration 1 RMS(Cart)= 0.02758763 RMS(Int)= 0.00213285 Iteration 2 RMS(Cart)= 0.00175193 RMS(Int)= 0.00114363 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00114363 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05092 0.00130 0.00000 0.00563 0.00551 2.05643 R2 2.05380 0.00040 0.00000 0.00185 0.00185 2.05565 R3 2.64568 0.00204 0.00000 0.01460 0.01460 2.66028 R4 4.87682 0.00141 0.00000 0.13961 0.13993 5.01674 R5 2.06044 0.00004 0.00000 0.00041 0.00041 2.06084 R6 2.64105 0.00014 0.00000 0.00044 0.00052 2.64157 R7 5.48847 0.00099 0.00000 0.04134 0.04056 5.52903 R8 2.05254 0.00026 0.00000 0.00152 0.00128 2.05382 R9 2.05376 0.00012 0.00000 0.00120 0.00120 2.05496 R10 4.87897 0.00247 0.00000 0.21191 0.21238 5.09135 R11 2.05003 0.00164 0.00000 0.01032 0.01033 2.06036 R12 2.05382 0.00039 0.00000 0.00192 0.00192 2.05574 R13 2.64502 0.00220 0.00000 0.01921 0.01935 2.66438 R14 2.06044 0.00006 0.00000 0.00046 0.00046 2.06090 R15 2.64040 0.00026 0.00000 0.00494 0.00518 2.64558 R16 2.05184 0.00052 0.00000 0.00597 0.00589 2.05773 R17 2.05377 0.00011 0.00000 0.00125 0.00125 2.05503 A1 1.98838 -0.00033 0.00000 -0.01014 -0.01414 1.97424 A2 2.10361 -0.00083 0.00000 -0.05167 -0.05459 2.04902 A3 2.06790 0.00029 0.00000 -0.00688 -0.01029 2.05760 A4 1.23747 -0.00095 0.00000 -0.06603 -0.06733 1.17014 A5 2.05994 -0.00002 0.00000 -0.00887 -0.00861 2.05133 A6 2.09740 0.00022 0.00000 0.01056 0.00976 2.10716 A7 1.17785 -0.00037 0.00000 -0.01820 -0.01880 1.15905 A8 2.05957 -0.00034 0.00000 -0.00968 -0.00964 2.04993 A9 2.09658 0.00035 0.00000 0.01192 0.01196 2.10853 A10 1.18270 0.00000 0.00000 0.00133 0.00157 1.18427 A11 2.10123 0.00014 0.00000 -0.01996 -0.02098 2.08025 A12 2.07594 -0.00004 0.00000 -0.00275 -0.00365 2.07229 A13 1.99317 -0.00057 0.00000 -0.01318 -0.01413 1.97904 A14 1.24643 -0.00054 0.00000 -0.05445 -0.05459 1.19184 A15 1.98898 -0.00037 0.00000 -0.01532 -0.01944 1.96954 A16 2.10267 -0.00072 0.00000 -0.04291 -0.04603 2.05664 A17 2.06834 0.00024 0.00000 -0.01227 -0.01582 2.05252 A18 1.23605 -0.00090 0.00000 -0.06050 -0.06146 1.17459 A19 1.17914 -0.00055 0.00000 -0.02947 -0.03005 1.14910 A20 2.09864 0.00036 0.00000 0.01217 0.01200 2.11064 A21 1.18373 -0.00012 0.00000 -0.00964 -0.00934 1.17439 A22 2.05928 0.00012 0.00000 -0.00382 -0.00373 2.05555 A23 2.10015 -0.00010 0.00000 -0.00653 -0.00760 2.09254 A24 2.05866 -0.00022 0.00000 -0.00417 -0.00427 2.05439 A25 2.10023 0.00029 0.00000 -0.01149 -0.01285 2.08738 A26 2.07720 -0.00017 0.00000 -0.01044 -0.01160 2.06560 A27 1.99344 -0.00057 0.00000 -0.01876 -0.01995 1.97350 A28 1.24511 -0.00051 0.00000 -0.05167 -0.05143 1.19368 D1 -1.37412 -0.00054 0.00000 -0.07370 -0.07334 -1.44747 D2 2.28850 0.00103 0.00000 0.06073 0.05877 2.34727 D3 -0.33412 -0.00084 0.00000 -0.05846 -0.05762 -0.39174 D4 -3.08524 -0.00037 0.00000 -0.03372 -0.03213 -3.11737 D5 -2.31080 -0.00110 0.00000 -0.06689 -0.06613 -2.37693 D6 -2.93160 0.00099 0.00000 0.08372 0.08287 -2.84874 D7 0.60046 0.00146 0.00000 0.10846 0.10835 0.70882 D8 1.37490 0.00074 0.00000 0.07529 0.07436 1.44926 D9 -0.81392 -0.00004 0.00000 -0.00088 0.00064 -0.81328 D10 3.06426 0.00013 0.00000 0.02103 0.02013 3.08438 D11 -0.59822 -0.00102 0.00000 -0.05944 -0.05981 -0.65803 D12 0.31306 0.00053 0.00000 0.04559 0.04537 0.35843 D13 2.93377 -0.00062 0.00000 -0.03488 -0.03457 2.89920 D14 2.29177 0.00100 0.00000 0.06196 0.06180 2.35356 D15 -1.37070 -0.00014 0.00000 -0.01851 -0.01814 -1.38885 D16 0.70092 -0.00045 0.00000 -0.03014 -0.03083 0.67009 D17 -1.22418 -0.00025 0.00000 -0.00909 -0.00922 -1.23340 D18 3.13247 0.00014 0.00000 0.00301 0.00299 3.13546 D19 -1.22483 -0.00018 0.00000 -0.00851 -0.00886 -1.23370 D20 3.13325 0.00002 0.00000 0.01254 0.01275 -3.13719 D21 1.20672 0.00041 0.00000 0.02464 0.02496 1.23168 D22 3.13078 0.00030 0.00000 0.00487 0.00439 3.13517 D23 1.20568 0.00050 0.00000 0.02593 0.02601 1.23168 D24 -0.72085 0.00089 0.00000 0.03803 0.03821 -0.68264 D25 -2.26622 -0.00095 0.00000 -0.04556 -0.04471 -2.31093 D26 1.37312 0.00000 0.00000 0.02826 0.02809 1.40121 D27 0.82610 -0.00076 0.00000 -0.02075 -0.02191 0.80419 D28 -1.37403 -0.00049 0.00000 -0.06769 -0.06727 -1.44130 D29 2.28825 0.00107 0.00000 0.07217 0.07037 2.35863 D30 -2.31167 -0.00105 0.00000 -0.07169 -0.07079 -2.38246 D31 -0.33195 -0.00088 0.00000 -0.06861 -0.06772 -0.39966 D32 -3.08617 -0.00027 0.00000 -0.02637 -0.02501 -3.11118 D33 1.37365 0.00077 0.00000 0.07583 0.07505 1.44870 D34 -2.92980 0.00094 0.00000 0.07891 0.07812 -2.85169 D35 0.59916 0.00155 0.00000 0.12115 0.12083 0.71998 D36 2.29273 0.00097 0.00000 0.07004 0.06976 2.36250 D37 -1.36850 -0.00018 0.00000 -0.02262 -0.02235 -1.39084 D38 3.06539 0.00002 0.00000 0.01685 0.01613 3.08152 D39 -0.59584 -0.00113 0.00000 -0.07581 -0.07598 -0.67182 D40 0.31103 0.00056 0.00000 0.05900 0.05870 0.36973 D41 2.93299 -0.00059 0.00000 -0.03366 -0.03342 2.89957 D42 -2.26619 -0.00098 0.00000 -0.05907 -0.05841 -2.32460 D43 1.37166 0.00002 0.00000 0.02720 0.02694 1.39860 Item Value Threshold Converged? Maximum Force 0.002471 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.115406 0.001800 NO RMS Displacement 0.028263 0.001200 NO Predicted change in Energy=-1.832590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121762 1.239927 -0.050991 2 1 0 0.293435 2.166454 -0.442612 3 1 0 -0.341093 1.286549 1.013451 4 6 0 0.387748 0.032950 -0.566150 5 1 0 0.864100 0.064559 -1.546655 6 6 0 -0.115621 -1.197304 -0.133604 7 1 0 0.258075 -2.111777 -0.586709 8 1 0 -0.384564 -1.313035 0.913678 9 6 0 -1.972950 1.285109 -0.741089 10 1 0 -2.356813 2.201564 -0.292191 11 1 0 -1.748675 1.395173 -1.799866 12 6 0 -2.527118 0.060823 -0.314575 13 1 0 -3.005499 0.033398 0.665101 14 6 0 -2.041029 -1.144255 -0.835584 15 1 0 -2.433158 -2.088838 -0.461811 16 1 0 -1.773557 -1.180835 -1.889015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088213 0.000000 3 H 1.087803 1.815758 0.000000 4 C 1.407758 2.139157 2.144261 0.000000 5 H 2.142528 2.441829 3.082190 1.090551 0.000000 6 C 2.438639 3.402599 2.745196 1.397856 2.132807 7 H 3.415434 4.280803 3.803701 2.148742 2.454628 8 H 2.741763 3.795530 2.601861 2.144302 3.083855 9 C 1.976152 2.449972 2.396116 2.677947 3.191792 10 H 2.445072 2.654746 2.570035 3.508640 4.063835 11 H 2.393639 2.570452 3.147671 2.818156 2.942998 12 C 2.691747 3.522158 2.836329 2.925835 3.608101 13 H 3.206936 4.081657 2.964927 3.609723 4.457200 14 C 3.159667 4.070006 3.495357 2.712446 3.225931 15 H 4.073328 5.053928 4.236316 3.531343 4.084840 16 H 3.459314 4.191526 4.069920 2.809713 2.936912 6 7 8 9 10 6 C 0.000000 7 H 1.086837 0.000000 8 H 1.087439 1.817178 0.000000 9 C 3.159285 4.066958 3.465772 0.000000 10 H 4.074358 5.052652 4.206696 1.090298 0.000000 11 H 3.487725 4.218707 4.069214 1.087852 1.814713 12 C 2.725977 3.542817 2.826062 1.409927 2.147621 13 H 3.240980 4.101185 2.957020 2.147162 2.457263 14 C 2.050070 2.506775 2.415011 2.432154 3.404335 15 H 2.504701 2.694227 2.586615 3.416622 4.294432 16 H 2.414641 2.586539 3.130793 2.727338 3.785586 11 12 13 14 15 11 H 0.000000 12 C 2.143024 0.000000 13 H 3.083844 1.090580 0.000000 14 C 2.732032 1.399980 2.137551 0.000000 15 H 3.794369 2.156745 2.470099 1.088902 0.000000 16 H 2.577670 2.142063 3.084729 1.087473 1.815614 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 0.961149 1.215954 0.253020 2 1 0 1.323990 2.131569 -0.209802 3 1 0 0.846739 1.298934 1.331602 4 6 0 1.433104 -0.004031 -0.267246 5 1 0 1.810505 -0.003406 -1.290412 6 6 0 0.990437 -1.222507 0.255598 7 1 0 1.329579 -2.149219 -0.199817 8 1 0 0.827059 -1.302850 1.327687 9 6 0 -0.949245 1.218915 -0.252509 10 1 0 -1.298942 2.147361 0.199655 11 1 0 -0.831370 1.292763 -1.331431 12 6 0 -1.443129 0.005712 0.269132 13 1 0 -1.822684 0.009219 1.291527 14 6 0 -0.995079 -1.212806 -0.254711 15 1 0 -1.336484 -2.146893 0.188720 16 1 0 -0.831813 -1.284904 -1.327438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5165861 3.9742347 2.4278769 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7345465425 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000008 0.003367 0.002623 Ang= 0.49 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557093149 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0102 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 -0.006196302 0.001630597 -0.002745678 2 1 -0.000108323 0.001570245 0.000795116 3 1 -0.000481585 0.000468939 0.000359275 4 6 0.001050932 -0.005456917 -0.001055787 5 1 0.000268824 0.000187976 -0.000031649 6 6 0.002017670 0.002733124 0.001548358 7 1 0.000350687 -0.001134308 -0.000748432 8 1 -0.000101670 -0.000102593 0.000061233 9 6 0.004581205 0.002853402 0.003311912 10 1 -0.000023900 0.000117265 -0.001006688 11 1 0.000568509 0.000528058 -0.000341516 12 6 0.002150398 -0.005444090 0.000630221 13 1 -0.000239458 0.000203694 -0.000102502 14 6 -0.003895591 0.001770026 -0.001201868 15 1 -0.000310574 0.000273247 0.000605218 16 1 0.000369178 -0.000198664 -0.000077211 ------------------------------------------------------------------- Cartesian Forces: Max 0.006196302 RMS 0.002027963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004419426 RMS 0.001028241 Search for a saddle point. Step number 10 out of a maximum of 98 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 --- -0.05338 0.00754 0.01059 0.01238 0.01355 Eigenvalues --- 0.01536 0.01565 0.01763 0.01924 0.02428 Eigenvalues --- 0.02516 0.02548 0.02786 0.02872 0.03346 Eigenvalues --- 0.03919 0.05638 0.06008 0.07447 0.08597 Eigenvalues --- 0.09048 0.09075 0.09773 0.10036 0.10883 Eigenvalues --- 0.10932 0.11437 0.14746 0.31006 0.32708 Eigenvalues --- 0.32778 0.34355 0.34878 0.34919 0.36071 Eigenvalues --- 0.36244 0.36281 0.36362 0.40860 0.41853 Eigenvalues --- 0.46839 0.51366 Eigenvectors required to have negative eigenvalues: D2 D29 R10 D4 D31 1 -0.23204 -0.23193 -0.21615 0.20942 0.20720 D3 D32 D16 D25 D5 1 0.20499 0.20276 0.20226 -0.19965 0.19733 RFO step: Lambda0=6.412951201D-04 Lambda=-9.38125737D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02952579 RMS(Int)= 0.00090794 Iteration 2 RMS(Cart)= 0.00090299 RMS(Int)= 0.00041164 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00041164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05643 0.00187 0.00000 0.01567 0.01581 2.07224 R2 2.05565 0.00047 0.00000 0.00093 0.00093 2.05658 R3 2.66028 0.00442 0.00000 0.01441 0.01424 2.67451 R4 5.01674 -0.00276 0.00000 -0.03082 -0.03124 4.98550 R5 2.06084 0.00016 0.00000 0.00041 0.00041 2.06125 R6 2.64157 -0.00134 0.00000 0.01348 0.01366 2.65523 R7 5.52903 -0.00162 0.00000 0.00031 0.00107 5.53010 R8 2.05382 0.00099 0.00000 0.00792 0.00825 2.06207 R9 2.05496 0.00009 0.00000 0.00090 0.00090 2.05586 R10 5.09135 0.00133 0.00000 0.10341 0.10306 5.19441 R11 2.06036 0.00022 0.00000 -0.00333 -0.00317 2.05719 R12 2.05574 0.00050 0.00000 0.00065 0.00065 2.05639 R13 2.66438 0.00351 0.00000 -0.00424 -0.00439 2.65999 R14 2.06090 0.00001 0.00000 0.00040 0.00040 2.06130 R15 2.64558 -0.00227 0.00000 -0.00504 -0.00537 2.64021 R16 2.05773 -0.00044 0.00000 -0.01012 -0.01030 2.04743 R17 2.05503 0.00017 0.00000 0.00055 0.00055 2.05557 A1 1.97424 -0.00049 0.00000 -0.00351 -0.00351 1.97072 A2 2.04902 -0.00032 0.00000 -0.00866 -0.00873 2.04029 A3 2.05760 0.00015 0.00000 0.00676 0.00660 2.06421 A4 1.17014 -0.00088 0.00000 0.00386 0.00374 1.17388 A5 2.05133 -0.00001 0.00000 0.00648 0.00639 2.05773 A6 2.10716 -0.00084 0.00000 -0.03476 -0.03487 2.07228 A7 1.15905 -0.00117 0.00000 -0.03499 -0.03504 1.12401 A8 2.04993 0.00069 0.00000 0.01175 0.01126 2.06119 A9 2.10853 0.00064 0.00000 0.01923 0.01876 2.12729 A10 1.18427 -0.00002 0.00000 -0.02614 -0.02529 1.15898 A11 2.08025 0.00083 0.00000 0.01562 0.01433 2.09458 A12 2.07229 -0.00016 0.00000 -0.02190 -0.02211 2.05018 A13 1.97904 -0.00024 0.00000 -0.02343 -0.02354 1.95550 A14 1.19184 0.00023 0.00000 -0.03063 -0.02938 1.16247 A15 1.96954 -0.00027 0.00000 0.01901 0.01903 1.98856 A16 2.05664 -0.00132 0.00000 -0.04133 -0.04130 2.01534 A17 2.05252 0.00080 0.00000 0.03228 0.03232 2.08484 A18 1.17459 -0.00143 0.00000 -0.01909 -0.01891 1.15568 A19 1.14910 0.00002 0.00000 0.01520 0.01556 1.16465 A20 2.11064 0.00029 0.00000 0.01091 0.01096 2.12160 A21 1.17439 0.00074 0.00000 0.01954 0.01951 1.19389 A22 2.05555 -0.00078 0.00000 -0.01408 -0.01443 2.04112 A23 2.09254 0.00098 0.00000 0.03565 0.03589 2.12843 A24 2.05439 0.00003 0.00000 -0.00869 -0.00901 2.04538 A25 2.08738 -0.00013 0.00000 -0.01829 -0.01876 2.06862 A26 2.06560 0.00051 0.00000 0.00772 0.00774 2.07334 A27 1.97350 0.00001 0.00000 0.00178 0.00195 1.97545 A28 1.19368 0.00013 0.00000 -0.04020 -0.04052 1.15316 D1 -1.44747 0.00089 0.00000 0.02410 0.02434 -1.42313 D2 2.34727 0.00177 0.00000 0.02896 0.02947 2.37674 D3 -0.39174 -0.00115 0.00000 0.00481 0.00479 -0.38696 D4 -3.11737 -0.00091 0.00000 0.04542 0.04438 -3.07299 D5 -2.37693 -0.00145 0.00000 -0.00258 -0.00226 -2.37919 D6 -2.84874 0.00002 0.00000 0.01414 0.01442 -2.83431 D7 0.70882 0.00026 0.00000 0.05475 0.05402 0.76284 D8 1.44926 -0.00028 0.00000 0.00675 0.00738 1.45663 D9 -0.81328 0.00004 0.00000 -0.02933 -0.03020 -0.84349 D10 3.08438 -0.00116 0.00000 0.02343 0.02441 3.10879 D11 -0.65803 -0.00049 0.00000 -0.03755 -0.03690 -0.69492 D12 0.35843 -0.00076 0.00000 0.06521 0.06523 0.42366 D13 2.89920 -0.00008 0.00000 0.00423 0.00393 2.90313 D14 2.35356 -0.00018 0.00000 0.07468 0.07456 2.42813 D15 -1.38885 0.00050 0.00000 0.01370 0.01326 -1.37559 D16 0.67009 -0.00126 0.00000 0.01003 0.00952 0.67960 D17 -1.23340 -0.00026 0.00000 0.02252 0.02198 -1.21142 D18 3.13546 -0.00058 0.00000 0.02584 0.02534 -3.12238 D19 -1.23370 -0.00052 0.00000 0.02403 0.02414 -1.20956 D20 -3.13719 0.00049 0.00000 0.03651 0.03661 -3.10058 D21 1.23168 0.00016 0.00000 0.03984 0.03996 1.27164 D22 3.13517 -0.00119 0.00000 0.02707 0.02759 -3.12043 D23 1.23168 -0.00019 0.00000 0.03956 0.04005 1.27174 D24 -0.68264 -0.00051 0.00000 0.04288 0.04341 -0.63922 D25 -2.31093 0.00030 0.00000 -0.07870 -0.07925 -2.39018 D26 1.40121 -0.00034 0.00000 -0.02040 -0.02059 1.38062 D27 0.80419 -0.00041 0.00000 -0.03183 -0.03191 0.77228 D28 -1.44130 0.00041 0.00000 0.00073 0.00069 -1.44061 D29 2.35863 0.00119 0.00000 -0.02674 -0.02646 2.33216 D30 -2.38246 -0.00155 0.00000 0.02351 0.02332 -2.35914 D31 -0.39966 -0.00100 0.00000 0.04557 0.04530 -0.35436 D32 -3.11118 -0.00157 0.00000 0.01551 0.01486 -3.09632 D33 1.44870 -0.00029 0.00000 0.00155 0.00172 1.45042 D34 -2.85169 0.00026 0.00000 0.02360 0.02370 -2.82799 D35 0.71998 -0.00031 0.00000 -0.00646 -0.00674 0.71324 D36 2.36250 -0.00028 0.00000 0.03562 0.03545 2.39794 D37 -1.39084 0.00042 0.00000 0.02091 0.02056 -1.37028 D38 3.08152 -0.00053 0.00000 0.04227 0.04276 3.12428 D39 -0.67182 0.00017 0.00000 0.02757 0.02787 -0.64394 D40 0.36973 -0.00090 0.00000 0.01355 0.01351 0.38324 D41 2.89957 -0.00020 0.00000 -0.00116 -0.00137 2.89820 D42 -2.32460 0.00072 0.00000 -0.01729 -0.01761 -2.34220 D43 1.39860 -0.00011 0.00000 -0.00575 -0.00595 1.39265 Item Value Threshold Converged? Maximum Force 0.004419 0.000450 NO RMS Force 0.001028 0.000300 NO Maximum Displacement 0.087143 0.001800 NO RMS Displacement 0.029515 0.001200 NO Predicted change in Energy=-1.731556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138881 1.227029 -0.053588 2 1 0 0.262037 2.171420 -0.440729 3 1 0 -0.367375 1.267886 1.009664 4 6 0 0.416738 0.034120 -0.574458 5 1 0 0.910214 0.082643 -1.546005 6 6 0 -0.125014 -1.197010 -0.168147 7 1 0 0.266987 -2.128343 -0.580059 8 1 0 -0.408047 -1.300136 0.877232 9 6 0 -1.965257 1.293169 -0.751474 10 1 0 -2.370155 2.177612 -0.262692 11 1 0 -1.739378 1.436111 -1.806328 12 6 0 -2.498254 0.064575 -0.318090 13 1 0 -2.985676 0.053891 0.657684 14 6 0 -2.038552 -1.157395 -0.815541 15 1 0 -2.477123 -2.070450 -0.431016 16 1 0 -1.760746 -1.224661 -1.865077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096580 0.000000 3 H 1.088294 1.821036 0.000000 4 C 1.415292 2.147060 2.155564 0.000000 5 H 2.153492 2.450460 3.093296 1.090768 0.000000 6 C 2.426784 3.401533 2.742571 1.405086 2.146556 7 H 3.420588 4.302022 3.803158 2.167649 2.497048 8 H 2.706555 3.773292 2.571756 2.137268 3.085769 9 C 1.956290 2.414275 2.378123 2.700081 3.219469 10 H 2.434321 2.638213 2.541184 3.529664 4.098366 11 H 2.382730 2.532035 3.136957 2.851652 2.986633 12 C 2.643464 3.474628 2.784157 2.926403 3.622949 13 H 3.160128 4.029650 2.907435 3.618701 4.476051 14 C 3.142419 4.063767 3.464996 2.739759 3.281233 15 H 4.059950 5.049411 4.203699 3.581093 4.165701 16 H 3.452929 4.201640 4.051963 2.826953 2.990799 6 7 8 9 10 6 C 0.000000 7 H 1.091200 0.000000 8 H 1.087916 1.807013 0.000000 9 C 3.150834 4.088892 3.435523 0.000000 10 H 4.054339 5.059297 4.152593 1.088618 0.000000 11 H 3.496159 4.270195 4.057213 1.088195 1.824970 12 C 2.691904 3.538938 2.767706 1.407605 2.117641 13 H 3.229572 4.107794 2.919891 2.136070 2.395026 14 C 2.020473 2.512708 2.354655 2.452497 3.396745 15 H 2.522779 2.748765 2.566315 3.417402 4.252741 16 H 2.357107 2.565076 3.058717 2.760689 3.809787 11 12 13 14 15 11 H 0.000000 12 C 2.161447 0.000000 13 H 3.087903 1.090793 0.000000 14 C 2.792389 1.397139 2.129472 0.000000 15 H 3.838192 2.138114 2.440639 1.083454 0.000000 16 H 2.661505 2.144578 3.082121 1.087762 1.812481 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 0.874262 1.250373 0.268776 2 1 0 1.180515 2.200844 -0.184325 3 1 0 0.734131 1.320071 1.345757 4 6 0 1.458360 0.073058 -0.256400 5 1 0 1.864071 0.112108 -1.268155 6 6 0 1.031823 -1.171095 0.237983 7 1 0 1.445848 -2.092975 -0.173646 8 1 0 0.845064 -1.248998 1.306914 9 6 0 -1.004978 1.178598 -0.270088 10 1 0 -1.422377 2.056020 0.220827 11 1 0 -0.878374 1.292398 -1.344886 12 6 0 -1.420686 -0.061413 0.250403 13 1 0 -1.822416 -0.062190 1.264524 14 6 0 -0.928155 -1.272536 -0.242131 15 1 0 -1.274056 -2.194121 0.210536 16 1 0 -0.736159 -1.365060 -1.308809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5179338 4.0129548 2.4351367 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0668561738 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999670 -0.000407 0.004662 -0.025274 Ang= -2.95 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555848910 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0102 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 0.000459067 0.007355021 -0.007718432 2 1 -0.000503974 -0.002705913 0.004035389 3 1 0.000111917 -0.000091931 -0.000171393 4 6 -0.008579144 -0.005479712 -0.000029341 5 1 0.000157595 0.000186406 0.000512219 6 6 0.006081166 0.000418652 0.007652330 7 1 -0.001118304 0.001742174 -0.002074879 8 1 0.001880844 -0.000394097 0.000707816 9 6 0.006924148 -0.000450358 0.006740909 10 1 0.001073288 0.003132263 -0.002807822 11 1 -0.000725901 -0.000371623 0.000196605 12 6 -0.004712672 -0.005374499 -0.000682604 13 1 -0.000218644 0.000100667 -0.000036358 14 6 0.000926181 0.005664853 -0.008255571 15 1 0.000895784 -0.003808045 0.002621397 16 1 -0.002651352 0.000076143 -0.000690265 ------------------------------------------------------------------- Cartesian Forces: Max 0.008579144 RMS 0.003667962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004287509 RMS 0.001752336 Search for a saddle point. Step number 11 out of a maximum of 98 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 --- -0.03964 0.00138 0.01114 0.01235 0.01515 Eigenvalues --- 0.01541 0.01563 0.01761 0.01911 0.02452 Eigenvalues --- 0.02504 0.02577 0.02844 0.03318 0.03781 Eigenvalues --- 0.04233 0.05623 0.07235 0.08383 0.08658 Eigenvalues --- 0.09002 0.09096 0.09869 0.10210 0.10853 Eigenvalues --- 0.10979 0.11426 0.14736 0.31503 0.32745 Eigenvalues --- 0.32830 0.34276 0.34898 0.34918 0.36075 Eigenvalues --- 0.36248 0.36280 0.36363 0.40844 0.41856 Eigenvalues --- 0.46834 0.51362 Eigenvectors required to have negative eigenvalues: R10 D2 D3 D5 D32 1 0.33116 0.29771 -0.22802 -0.22209 -0.21147 D29 D16 D42 D30 D10 1 0.20767 -0.20729 0.19548 -0.19095 -0.18784 RFO step: Lambda0=7.271246288D-04 Lambda=-2.48912115D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03404318 RMS(Int)= 0.00132965 Iteration 2 RMS(Cart)= 0.00125655 RMS(Int)= 0.00051417 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00051417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07224 -0.00412 0.00000 -0.01591 -0.01543 2.05681 R2 2.05658 -0.00020 0.00000 -0.00047 -0.00047 2.05610 R3 2.67451 0.00100 0.00000 -0.01933 -0.01951 2.65501 R4 4.98550 -0.00188 0.00000 -0.05986 -0.06060 4.92490 R5 2.06125 -0.00038 0.00000 -0.00026 -0.00026 2.06099 R6 2.65523 -0.00282 0.00000 -0.01144 -0.01162 2.64360 R7 5.53010 -0.00087 0.00000 -0.01015 -0.00876 5.52134 R8 2.06207 -0.00111 0.00000 -0.01420 -0.01385 2.04821 R9 2.05586 0.00023 0.00000 0.00018 0.00018 2.05604 R10 5.19441 0.00105 0.00000 -0.02714 -0.02778 5.16663 R11 2.05719 0.00222 0.00000 0.01244 0.01260 2.06979 R12 2.05639 -0.00039 0.00000 -0.00045 -0.00045 2.05594 R13 2.65999 0.00362 0.00000 0.00682 0.00632 2.66631 R14 2.06130 0.00007 0.00000 -0.00047 -0.00047 2.06083 R15 2.64021 0.00033 0.00000 0.01528 0.01495 2.65516 R16 2.04743 0.00429 0.00000 0.01384 0.01404 2.06148 R17 2.05557 -0.00002 0.00000 0.00043 0.00043 2.05601 A1 1.97072 -0.00068 0.00000 0.01526 0.01460 1.98532 A2 2.04029 -0.00031 0.00000 0.00216 0.00123 2.04151 A3 2.06421 0.00022 0.00000 0.02048 0.02003 2.08423 A4 1.17388 -0.00126 0.00000 0.01357 0.01389 1.18777 A5 2.05773 -0.00291 0.00000 -0.01869 -0.01934 2.03839 A6 2.07228 0.00424 0.00000 0.05224 0.05188 2.12416 A7 1.12401 0.00283 0.00000 0.04715 0.04733 1.17134 A8 2.06119 -0.00034 0.00000 -0.00948 -0.00989 2.05131 A9 2.12729 -0.00114 0.00000 -0.01394 -0.01409 2.11320 A10 1.15898 0.00196 0.00000 0.02923 0.02928 1.18826 A11 2.09458 -0.00130 0.00000 -0.01841 -0.01858 2.07600 A12 2.05018 0.00114 0.00000 0.00556 0.00547 2.05565 A13 1.95550 0.00049 0.00000 0.00919 0.00915 1.96465 A14 1.16247 0.00092 0.00000 -0.00571 -0.00541 1.15706 A15 1.98856 -0.00123 0.00000 -0.01126 -0.01155 1.97701 A16 2.01534 0.00308 0.00000 0.04888 0.04845 2.06379 A17 2.08484 -0.00244 0.00000 -0.01413 -0.01432 2.07052 A18 1.15568 0.00137 0.00000 0.05504 0.05448 1.21016 A19 1.16465 -0.00224 0.00000 -0.02325 -0.02331 1.14135 A20 2.12160 0.00013 0.00000 0.00017 0.00037 2.12197 A21 1.19389 -0.00070 0.00000 -0.02871 -0.02838 1.16551 A22 2.04112 0.00030 0.00000 0.01483 0.01444 2.05556 A23 2.12843 -0.00305 0.00000 -0.04871 -0.04834 2.08009 A24 2.04538 0.00217 0.00000 0.02095 0.02053 2.06591 A25 2.06862 0.00203 0.00000 0.03110 0.03096 2.09958 A26 2.07334 -0.00109 0.00000 -0.02888 -0.02896 2.04438 A27 1.97545 -0.00035 0.00000 -0.02060 -0.02078 1.95467 A28 1.15316 0.00148 0.00000 0.01968 0.01970 1.17286 D1 -1.42313 -0.00138 0.00000 -0.00962 -0.00976 -1.43289 D2 2.37674 -0.00043 0.00000 -0.06941 -0.06924 2.30751 D3 -0.38696 -0.00090 0.00000 0.05127 0.05112 -0.33583 D4 -3.07299 -0.00309 0.00000 -0.00204 -0.00319 -3.07618 D5 -2.37919 -0.00144 0.00000 0.04493 0.04514 -2.33405 D6 -2.83431 0.00046 0.00000 -0.00929 -0.00922 -2.84353 D7 0.76284 -0.00173 0.00000 -0.06260 -0.06354 0.69930 D8 1.45663 -0.00008 0.00000 -0.01563 -0.01520 1.44143 D9 -0.84349 0.00162 0.00000 0.00073 -0.00016 -0.84365 D10 3.10879 -0.00026 0.00000 0.03357 0.03495 -3.13945 D11 -0.69492 0.00047 0.00000 0.03132 0.03223 -0.66270 D12 0.42366 -0.00179 0.00000 -0.01749 -0.01745 0.40621 D13 2.90313 -0.00106 0.00000 -0.01974 -0.02017 2.88296 D14 2.42813 -0.00227 0.00000 -0.02012 -0.02017 2.40796 D15 -1.37559 -0.00154 0.00000 -0.02237 -0.02289 -1.39848 D16 0.67960 -0.00194 0.00000 0.02298 0.02175 0.70135 D17 -1.21142 -0.00114 0.00000 0.01696 0.01612 -1.19530 D18 -3.12238 -0.00334 0.00000 0.00673 0.00601 -3.11637 D19 -1.20956 -0.00015 0.00000 0.01808 0.01774 -1.19182 D20 -3.10058 0.00065 0.00000 0.01206 0.01211 -3.08847 D21 1.27164 -0.00155 0.00000 0.00183 0.00200 1.27365 D22 -3.12043 -0.00101 0.00000 0.01132 0.01170 -3.10872 D23 1.27174 -0.00021 0.00000 0.00530 0.00607 1.27781 D24 -0.63922 -0.00241 0.00000 -0.00493 -0.00403 -0.64326 D25 -2.39018 0.00327 0.00000 0.03976 0.03918 -2.35101 D26 1.38062 0.00231 0.00000 0.04246 0.04237 1.42299 D27 0.77228 0.00069 0.00000 -0.00727 -0.00582 0.76646 D28 -1.44061 0.00048 0.00000 0.02595 0.02587 -1.41474 D29 2.33216 0.00226 0.00000 -0.00148 -0.00159 2.33058 D30 -2.35914 -0.00092 0.00000 0.02403 0.02401 -2.33513 D31 -0.35436 -0.00165 0.00000 0.01230 0.01226 -0.34210 D32 -3.09632 -0.00058 0.00000 0.04293 0.04213 -3.05419 D33 1.45042 0.00035 0.00000 -0.00793 -0.00773 1.44269 D34 -2.82799 -0.00038 0.00000 -0.01966 -0.01948 -2.84746 D35 0.71324 0.00068 0.00000 0.01098 0.01039 0.72363 D36 2.39794 -0.00192 0.00000 0.01451 0.01465 2.41259 D37 -1.37028 -0.00105 0.00000 -0.02362 -0.02385 -1.39413 D38 3.12428 -0.00286 0.00000 -0.00278 -0.00192 3.12236 D39 -0.64394 -0.00199 0.00000 -0.04091 -0.04042 -0.68436 D40 0.38324 -0.00138 0.00000 0.02930 0.02956 0.41281 D41 2.89820 -0.00051 0.00000 -0.00883 -0.00893 2.88927 D42 -2.34220 0.00176 0.00000 -0.02837 -0.02872 -2.37092 D43 1.39265 0.00125 0.00000 0.01189 0.01199 1.40464 Item Value Threshold Converged? Maximum Force 0.004288 0.000450 NO RMS Force 0.001752 0.000300 NO Maximum Displacement 0.105974 0.001800 NO RMS Displacement 0.034093 0.001200 NO Predicted change in Energy=-9.201155D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117311 1.239104 -0.031296 2 1 0 0.282176 2.162174 -0.447234 3 1 0 -0.345772 1.299832 1.030757 4 6 0 0.373830 0.035285 -0.563782 5 1 0 0.854135 0.089953 -1.541429 6 6 0 -0.126141 -1.206477 -0.157486 7 1 0 0.286901 -2.107344 -0.596354 8 1 0 -0.379303 -1.332061 0.893184 9 6 0 -1.975127 1.275994 -0.757677 10 1 0 -2.319174 2.207701 -0.295930 11 1 0 -1.737123 1.382008 -1.813976 12 6 0 -2.536752 0.061622 -0.309735 13 1 0 -3.024984 0.056659 0.665404 14 6 0 -2.035414 -1.151254 -0.811489 15 1 0 -2.443963 -2.101291 -0.464287 16 1 0 -1.774459 -1.181445 -1.867290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088417 0.000000 3 H 1.088044 1.822747 0.000000 4 C 1.404970 2.132051 2.158578 0.000000 5 H 2.131843 2.412156 3.085405 1.090630 0.000000 6 C 2.448850 3.405655 2.782398 1.398935 2.134706 7 H 3.417805 4.272124 3.828396 2.144639 2.458259 8 H 2.744848 3.800520 2.635699 2.135320 3.077472 9 C 1.995112 2.444812 2.419475 2.663560 3.166335 10 H 2.420003 2.606144 2.545318 3.470361 4.013230 11 H 2.412915 2.560119 3.167824 2.798708 2.908316 12 C 2.705123 3.518179 2.851399 2.921767 3.607768 13 H 3.215296 4.075348 2.976094 3.614317 4.463046 14 C 3.162535 4.059890 3.500940 2.696977 3.228451 15 H 4.093779 5.060558 4.266754 3.537628 4.103563 16 H 3.460646 4.174457 4.073887 2.791901 2.938051 6 7 8 9 10 6 C 0.000000 7 H 1.083869 0.000000 8 H 1.088012 1.806548 0.000000 9 C 3.153036 4.073054 3.474758 0.000000 10 H 4.060193 5.049901 4.207969 1.095288 0.000000 11 H 3.469794 4.213650 4.066762 1.087957 1.823462 12 C 2.728058 3.572056 2.836186 1.410949 2.157125 13 H 3.267407 4.152532 2.996673 2.148055 2.459535 14 C 2.018933 2.520623 2.383548 2.428593 3.410117 15 H 2.503421 2.734062 2.587906 3.422271 4.314084 16 H 2.375080 2.592638 3.096669 2.703797 3.775208 11 12 13 14 15 11 H 0.000000 12 C 2.155358 0.000000 13 H 3.092323 1.090546 0.000000 14 C 2.740688 1.405049 2.149306 0.000000 15 H 3.801927 2.170411 2.504103 1.090886 0.000000 16 H 2.564279 2.133608 3.084032 1.087991 1.806313 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 1.025909 1.171478 0.272291 2 1 0 1.414645 2.064884 -0.212851 3 1 0 0.903906 1.275106 1.348496 4 6 0 1.421280 -0.066605 -0.261347 5 1 0 1.805956 -0.061748 -1.281874 6 6 0 0.920688 -1.274830 0.235262 7 1 0 1.257897 -2.204362 -0.208620 8 1 0 0.766597 -1.356721 1.309189 9 6 0 -0.891297 1.254906 -0.273447 10 1 0 -1.156595 2.213377 0.185472 11 1 0 -0.753504 1.317641 -1.350818 12 6 0 -1.448228 0.077710 0.269520 13 1 0 -1.839321 0.122715 1.286532 14 6 0 -1.040040 -1.168810 -0.234201 15 1 0 -1.445394 -2.091030 0.184402 16 1 0 -0.884058 -1.242962 -1.308397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5075582 3.9892504 2.4294218 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7573759128 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998797 0.000665 -0.003809 0.048887 Ang= 5.62 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555826424 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0102 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 -0.003775599 -0.000963598 -0.006826433 2 1 0.000581617 0.001605195 0.002292339 3 1 -0.000945954 -0.000432923 -0.000492391 4 6 0.004622699 -0.000784944 -0.001178730 5 1 0.000177363 -0.000353582 -0.000255795 6 6 -0.002384996 0.003535728 0.008537566 7 1 -0.000735800 -0.002873708 -0.003596146 8 1 0.000610587 -0.000389304 0.000533274 9 6 -0.000709706 0.003838446 0.009407724 10 1 -0.001534697 -0.002942734 -0.003960146 11 1 0.001012158 -0.000183828 0.000442053 12 6 0.004332028 -0.001019702 -0.000543625 13 1 0.000296245 -0.000193594 -0.000099178 14 6 -0.001262372 -0.000198208 -0.005815624 15 1 0.000476592 0.001838712 0.002228658 16 1 -0.000760164 -0.000481954 -0.000673544 ------------------------------------------------------------------- Cartesian Forces: Max 0.009407724 RMS 0.002907316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004580515 RMS 0.001406904 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02088 -0.00532 0.01004 0.01238 0.01532 Eigenvalues --- 0.01550 0.01683 0.01765 0.02106 0.02403 Eigenvalues --- 0.02568 0.02724 0.03035 0.03350 0.03869 Eigenvalues --- 0.04208 0.05641 0.07881 0.08571 0.08892 Eigenvalues --- 0.09096 0.09528 0.10163 0.10638 0.10909 Eigenvalues --- 0.11308 0.12052 0.14972 0.32434 0.32764 Eigenvalues --- 0.32910 0.34359 0.34919 0.34949 0.36077 Eigenvalues --- 0.36252 0.36281 0.36372 0.41398 0.41876 Eigenvalues --- 0.46838 0.51388 Eigenvectors required to have negative eigenvalues: R10 D2 D29 D5 D3 1 -0.51243 -0.28591 -0.22672 0.21216 0.21170 D16 D4 D42 D18 R4 1 0.19075 0.16949 -0.16330 0.15940 0.15912 RFO step: Lambda0=7.834926595D-04 Lambda=-5.35386641D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.02646741 RMS(Int)= 0.00412555 Iteration 2 RMS(Cart)= 0.00371781 RMS(Int)= 0.00051066 Iteration 3 RMS(Cart)= 0.00000526 RMS(Int)= 0.00051063 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05681 0.00086 0.00000 -0.00046 -0.00050 2.05631 R2 2.05610 -0.00030 0.00000 -0.00039 -0.00039 2.05572 R3 2.65501 0.00051 0.00000 -0.01016 -0.01015 2.64486 R4 4.92490 -0.00024 0.00000 0.14515 0.14518 5.07008 R5 2.06099 0.00029 0.00000 -0.00035 -0.00035 2.06064 R6 2.64360 0.00204 0.00000 0.00484 0.00475 2.64835 R7 5.52134 -0.00092 0.00000 -0.00272 -0.00262 5.51872 R8 2.04821 0.00426 0.00000 -0.00374 -0.00363 2.04458 R9 2.05604 0.00041 0.00000 -0.00107 -0.00107 2.05497 R10 5.16663 -0.00059 0.00000 -0.23854 -0.23867 4.92796 R11 2.06979 -0.00458 0.00000 0.00059 0.00058 2.07037 R12 2.05594 -0.00024 0.00000 -0.00033 -0.00033 2.05561 R13 2.66631 -0.00197 0.00000 -0.01057 -0.01053 2.65578 R14 2.06083 -0.00022 0.00000 -0.00003 -0.00003 2.06081 R15 2.65516 -0.00072 0.00000 0.00418 0.00408 2.65924 R16 2.06148 -0.00080 0.00000 -0.00295 -0.00285 2.05862 R17 2.05601 0.00049 0.00000 -0.00101 -0.00101 2.05499 A1 1.98532 -0.00067 0.00000 0.00391 0.00370 1.98902 A2 2.04151 0.00210 0.00000 -0.00693 -0.00684 2.03467 A3 2.08423 -0.00165 0.00000 -0.01072 -0.01089 2.07334 A4 1.18777 0.00039 0.00000 -0.01612 -0.01627 1.17150 A5 2.03839 0.00060 0.00000 0.01942 0.01961 2.05800 A6 2.12416 -0.00319 0.00000 -0.00470 -0.00485 2.11931 A7 1.17134 -0.00204 0.00000 0.00829 0.00829 1.17964 A8 2.05131 0.00201 0.00000 -0.01538 -0.01542 2.03588 A9 2.11320 0.00081 0.00000 -0.00877 -0.00886 2.10434 A10 1.18826 -0.00142 0.00000 -0.00627 -0.00644 1.18182 A11 2.07600 0.00007 0.00000 0.02770 0.02629 2.10228 A12 2.05565 0.00025 0.00000 0.02057 0.01862 2.07428 A13 1.96465 0.00017 0.00000 0.01406 0.01178 1.97642 A14 1.15706 0.00005 0.00000 0.05678 0.05618 1.21324 A15 1.97701 -0.00033 0.00000 0.00572 0.00554 1.98256 A16 2.06379 -0.00065 0.00000 -0.00817 -0.00808 2.05571 A17 2.07052 0.00036 0.00000 -0.00898 -0.00913 2.06139 A18 1.21016 -0.00143 0.00000 -0.02154 -0.02160 1.18855 A19 1.14135 0.00179 0.00000 0.01333 0.01338 1.15472 A20 2.12197 -0.00028 0.00000 -0.00969 -0.00982 2.11215 A21 1.16551 0.00072 0.00000 -0.00184 -0.00201 1.16350 A22 2.05556 -0.00203 0.00000 0.01803 0.01826 2.07382 A23 2.08009 0.00255 0.00000 0.00133 0.00114 2.08123 A24 2.06591 -0.00003 0.00000 -0.01683 -0.01689 2.04902 A25 2.09958 -0.00285 0.00000 0.02441 0.02320 2.12278 A26 2.04438 0.00169 0.00000 0.02024 0.01848 2.06286 A27 1.95467 0.00091 0.00000 0.01398 0.01192 1.96659 A28 1.17286 -0.00041 0.00000 0.05093 0.05029 1.22314 D1 -1.43289 0.00138 0.00000 -0.03163 -0.03164 -1.46452 D2 2.30751 0.00233 0.00000 -0.00680 -0.00671 2.30080 D3 -0.33583 -0.00132 0.00000 -0.02612 -0.02605 -0.36188 D4 -3.07618 -0.00022 0.00000 -0.02106 -0.02091 -3.09709 D5 -2.33405 -0.00136 0.00000 -0.01456 -0.01461 -2.34866 D6 -2.84353 -0.00076 0.00000 -0.00508 -0.00511 -2.84865 D7 0.69930 0.00034 0.00000 -0.00003 0.00003 0.69933 D8 1.44143 -0.00080 0.00000 0.00648 0.00633 1.44776 D9 -0.84365 0.00171 0.00000 0.00147 0.00131 -0.84234 D10 -3.13945 -0.00234 0.00000 -0.04560 -0.04589 3.09785 D11 -0.66270 -0.00150 0.00000 0.05705 0.05739 -0.60530 D12 0.40621 -0.00091 0.00000 -0.04812 -0.04844 0.35777 D13 2.88296 -0.00007 0.00000 0.05453 0.05484 2.93780 D14 2.40796 -0.00095 0.00000 -0.05748 -0.05771 2.35025 D15 -1.39848 -0.00011 0.00000 0.04517 0.04558 -1.35290 D16 0.70135 -0.00178 0.00000 0.00722 0.00725 0.70860 D17 -1.19530 -0.00029 0.00000 -0.02378 -0.02371 -1.21901 D18 -3.11637 -0.00068 0.00000 -0.00498 -0.00491 -3.12128 D19 -1.19182 -0.00129 0.00000 -0.02218 -0.02214 -1.21395 D20 -3.08847 0.00019 0.00000 -0.05317 -0.05309 -3.14157 D21 1.27365 -0.00019 0.00000 -0.03437 -0.03429 1.23935 D22 -3.10872 -0.00281 0.00000 -0.00267 -0.00266 -3.11138 D23 1.27781 -0.00132 0.00000 -0.03367 -0.03362 1.24419 D24 -0.64326 -0.00170 0.00000 -0.01487 -0.01482 -0.65808 D25 -2.35101 0.00061 0.00000 0.02503 0.02544 -2.32556 D26 1.42299 -0.00021 0.00000 -0.07460 -0.07454 1.34845 D27 0.76646 0.00145 0.00000 0.01434 0.01479 0.78125 D28 -1.41474 -0.00014 0.00000 -0.03144 -0.03143 -1.44617 D29 2.33058 0.00069 0.00000 -0.01070 -0.01059 2.31999 D30 -2.33513 -0.00208 0.00000 -0.01455 -0.01466 -2.34979 D31 -0.34210 -0.00119 0.00000 -0.02562 -0.02550 -0.36760 D32 -3.05419 -0.00239 0.00000 -0.02782 -0.02773 -3.08192 D33 1.44269 -0.00093 0.00000 0.00223 0.00206 1.44475 D34 -2.84746 -0.00005 0.00000 -0.00884 -0.00879 -2.85625 D35 0.72363 -0.00124 0.00000 -0.01104 -0.01101 0.71262 D36 2.41259 -0.00076 0.00000 -0.05584 -0.05610 2.35649 D37 -1.39413 -0.00077 0.00000 0.04233 0.04265 -1.35148 D38 3.12236 -0.00001 0.00000 -0.03690 -0.03717 3.08519 D39 -0.68436 -0.00002 0.00000 0.06128 0.06158 -0.62278 D40 0.41281 -0.00073 0.00000 -0.04767 -0.04792 0.36489 D41 2.88927 -0.00074 0.00000 0.05050 0.05083 2.94011 D42 -2.37092 0.00135 0.00000 0.02829 0.02868 -2.34224 D43 1.40464 0.00099 0.00000 -0.06720 -0.06714 1.33750 Item Value Threshold Converged? Maximum Force 0.004581 0.000450 NO RMS Force 0.001407 0.000300 NO Maximum Displacement 0.124961 0.001800 NO RMS Displacement 0.029098 0.001200 NO Predicted change in Energy=-7.327121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101380 1.243143 -0.029869 2 1 0 0.317593 2.159687 -0.440337 3 1 0 -0.315304 1.293538 1.035538 4 6 0 0.376232 0.041512 -0.565447 5 1 0 0.845776 0.071984 -1.549147 6 6 0 -0.131139 -1.196791 -0.149232 7 1 0 0.220775 -2.113961 -0.602622 8 1 0 -0.430892 -1.318817 0.888937 9 6 0 -1.991988 1.282416 -0.759789 10 1 0 -2.361454 2.207329 -0.303327 11 1 0 -1.766690 1.379721 -1.819528 12 6 0 -2.532548 0.066872 -0.306654 13 1 0 -3.009805 0.036650 0.673434 14 6 0 -2.029062 -1.143026 -0.819371 15 1 0 -2.382965 -2.107849 -0.457973 16 1 0 -1.725633 -1.171944 -1.863235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088152 0.000000 3 H 1.087839 1.824549 0.000000 4 C 1.399598 2.122677 2.146845 0.000000 5 H 2.139375 2.422177 3.085595 1.090443 0.000000 6 C 2.443033 3.398830 2.763934 1.401447 2.126950 7 H 3.420815 4.277824 3.818638 2.161391 2.462701 8 H 2.741610 3.798314 2.619017 2.148762 3.083580 9 C 2.026999 2.491148 2.456541 2.680686 3.184515 10 H 2.472321 2.682971 2.610422 3.500628 4.049456 11 H 2.448427 2.618158 3.203959 2.820574 2.933984 12 C 2.714923 3.538510 2.867466 2.920381 3.599569 13 H 3.226329 4.101140 2.995200 3.605565 4.450463 14 C 3.167503 4.069197 3.509201 2.693148 3.205233 15 H 4.076524 5.050266 4.251497 3.499210 4.045628 16 H 3.439779 4.159228 4.058388 2.752193 2.873701 6 7 8 9 10 6 C 0.000000 7 H 1.081945 0.000000 8 H 1.087445 1.811539 0.000000 9 C 3.159432 4.056649 3.452786 0.000000 10 H 4.072602 5.042919 4.193122 1.095595 0.000000 11 H 3.478984 4.199606 4.049969 1.087784 1.826896 12 C 2.718160 3.524829 2.786849 1.405377 2.147287 13 H 3.238036 4.085351 2.921390 2.154533 2.467037 14 C 2.013477 2.459972 2.345925 2.426457 3.406122 15 H 2.448687 2.607761 2.499465 3.426055 4.318002 16 H 2.341119 2.503007 3.045058 2.704149 3.775854 11 12 13 14 15 11 H 0.000000 12 C 2.144505 0.000000 13 H 3.092578 1.090531 0.000000 14 C 2.726427 1.407207 2.140551 0.000000 15 H 3.794308 2.185105 2.504373 1.089376 0.000000 16 H 2.552370 2.146794 3.089415 1.087454 1.811840 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 1.036705 1.174903 0.270669 2 1 0 1.440606 2.063052 -0.211128 3 1 0 0.930616 1.267029 1.349396 4 6 0 1.422600 -0.058843 -0.265830 5 1 0 1.793451 -0.076115 -1.291129 6 6 0 0.921622 -1.265248 0.241775 7 1 0 1.199195 -2.207954 -0.210844 8 1 0 0.722265 -1.343358 1.307933 9 6 0 -0.914669 1.253869 -0.272128 10 1 0 -1.209164 2.205000 0.184985 11 1 0 -0.792246 1.309083 -1.351590 12 6 0 -1.444328 0.072511 0.274627 13 1 0 -1.823199 0.090175 1.297077 14 6 0 -1.030689 -1.169617 -0.241367 15 1 0 -1.376170 -2.109772 0.186993 16 1 0 -0.832799 -1.242595 -1.308171 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5109969 3.9782304 2.4303623 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7622335470 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.35D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000114 -0.000759 -0.002153 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555190311 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0102 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 -0.001140142 0.001014339 -0.006280533 2 1 -0.001108418 0.002440650 0.001923817 3 1 -0.002531496 0.000400482 -0.000751937 4 6 0.004187962 -0.008401343 -0.000742169 5 1 0.000580861 0.001312498 -0.000061364 6 6 -0.006977618 0.005492103 0.006839531 7 1 0.003095238 -0.002741541 -0.002476056 8 1 0.004379713 -0.000076776 0.001499742 9 6 -0.002867694 0.004940774 0.009385687 10 1 0.000860840 -0.002587325 -0.003585215 11 1 0.002413738 0.000559781 0.000779619 12 6 0.003025641 -0.007981053 -0.001930748 13 1 -0.000056096 0.001499664 -0.000250252 14 6 0.003607367 0.001955848 -0.003838940 15 1 -0.003067342 0.002223992 0.001078589 16 1 -0.004402553 -0.000052093 -0.001589771 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385687 RMS 0.003583783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004473407 RMS 0.001676745 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01982 0.00917 0.01008 0.01247 0.01494 Eigenvalues --- 0.01537 0.01574 0.01768 0.02386 0.02560 Eigenvalues --- 0.02580 0.02792 0.03349 0.03773 0.03897 Eigenvalues --- 0.04361 0.05649 0.08547 0.08912 0.09136 Eigenvalues --- 0.09254 0.09614 0.10267 0.10758 0.11010 Eigenvalues --- 0.11405 0.12278 0.15016 0.32608 0.32773 Eigenvalues --- 0.33294 0.34433 0.34920 0.34968 0.36084 Eigenvalues --- 0.36254 0.36282 0.36376 0.41620 0.41907 Eigenvalues --- 0.46848 0.51398 Eigenvectors required to have negative eigenvalues: R10 D2 D3 D5 D29 1 0.41802 0.27568 -0.23254 -0.22168 0.21388 D4 D40 D38 D16 D42 1 -0.18118 -0.18077 -0.17995 -0.17413 0.16906 RFO step: Lambda0=6.154474251D-04 Lambda=-2.68589483D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02329807 RMS(Int)= 0.00118786 Iteration 2 RMS(Cart)= 0.00098173 RMS(Int)= 0.00068863 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00068863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05631 0.00105 0.00000 0.00483 0.00493 2.06124 R2 2.05572 -0.00022 0.00000 -0.00070 -0.00070 2.05502 R3 2.64486 0.00340 0.00000 -0.00103 -0.00115 2.64371 R4 5.07008 -0.00113 0.00000 -0.07854 -0.07855 4.99153 R5 2.06064 0.00035 0.00000 -0.00017 -0.00017 2.06047 R6 2.64835 -0.00047 0.00000 0.01019 0.01022 2.65857 R7 5.51872 -0.00039 0.00000 0.00474 0.00466 5.52338 R8 2.04458 0.00434 0.00000 0.01300 0.01304 2.05762 R9 2.05497 0.00023 0.00000 0.00111 0.00111 2.05608 R10 4.92796 0.00203 0.00000 0.00458 0.00468 4.93264 R11 2.07037 -0.00447 0.00000 -0.01400 -0.01387 2.05650 R12 2.05561 -0.00022 0.00000 -0.00034 -0.00034 2.05527 R13 2.65578 0.00035 0.00000 -0.01201 -0.01209 2.64368 R14 2.06081 -0.00024 0.00000 -0.00031 -0.00031 2.06049 R15 2.65924 -0.00320 0.00000 0.00049 0.00045 2.65969 R16 2.05862 -0.00078 0.00000 -0.00558 -0.00560 2.05302 R17 2.05499 0.00030 0.00000 0.00135 0.00135 2.05634 A1 1.98902 -0.00151 0.00000 0.00157 -0.00059 1.98843 A2 2.03467 0.00271 0.00000 0.04762 0.04601 2.08068 A3 2.07334 -0.00060 0.00000 0.01122 0.00952 2.08286 A4 1.17150 0.00022 0.00000 0.05714 0.05646 1.22795 A5 2.05800 -0.00071 0.00000 -0.00168 -0.00166 2.05634 A6 2.11931 -0.00247 0.00000 -0.02357 -0.02377 2.09554 A7 1.17964 -0.00127 0.00000 0.00175 0.00141 1.18105 A8 2.03588 0.00274 0.00000 0.02639 0.02648 2.06236 A9 2.10434 0.00061 0.00000 0.00540 0.00569 2.11003 A10 1.18182 -0.00136 0.00000 -0.01741 -0.01748 1.16434 A11 2.10228 -0.00035 0.00000 -0.00604 -0.00612 2.09616 A12 2.07428 -0.00091 0.00000 -0.01761 -0.01831 2.05596 A13 1.97642 0.00055 0.00000 -0.00643 -0.00737 1.96906 A14 1.21324 -0.00030 0.00000 0.00072 0.00030 1.21354 A15 1.98256 -0.00112 0.00000 -0.00433 -0.00502 1.97753 A16 2.05571 0.00007 0.00000 0.02146 0.02119 2.07690 A17 2.06139 0.00114 0.00000 0.01259 0.01229 2.07368 A18 1.18855 -0.00076 0.00000 0.02142 0.02083 1.20939 A19 1.15472 0.00190 0.00000 0.01731 0.01713 1.17185 A20 2.11215 -0.00036 0.00000 -0.00441 -0.00407 2.10809 A21 1.16350 0.00044 0.00000 -0.00823 -0.00856 1.15495 A22 2.07382 -0.00293 0.00000 -0.02166 -0.02172 2.05210 A23 2.08123 0.00237 0.00000 0.01136 0.01111 2.09234 A24 2.04902 0.00097 0.00000 0.00992 0.01010 2.05912 A25 2.12278 -0.00294 0.00000 -0.03180 -0.03365 2.08913 A26 2.06286 0.00037 0.00000 -0.02084 -0.02348 2.03937 A27 1.96659 0.00137 0.00000 -0.00817 -0.01143 1.95516 A28 1.22314 -0.00020 0.00000 -0.03248 -0.03305 1.19009 D1 -1.46452 0.00267 0.00000 0.05775 0.05747 -1.40706 D2 2.30080 0.00204 0.00000 -0.03451 -0.03528 2.26552 D3 -0.36188 -0.00067 0.00000 0.05465 0.05507 -0.30681 D4 -3.09709 -0.00009 0.00000 0.04524 0.04596 -3.05113 D5 -2.34866 -0.00103 0.00000 0.04737 0.04760 -2.30106 D6 -2.84865 -0.00108 0.00000 -0.03960 -0.04003 -2.88867 D7 0.69933 -0.00050 0.00000 -0.04901 -0.04914 0.65020 D8 1.44776 -0.00144 0.00000 -0.04688 -0.04750 1.40027 D9 -0.84234 0.00132 0.00000 0.01703 0.01721 -0.82513 D10 3.09785 -0.00155 0.00000 0.00977 0.00930 3.10715 D11 -0.60530 -0.00278 0.00000 -0.05168 -0.05174 -0.65704 D12 0.35777 -0.00023 0.00000 0.00648 0.00641 0.36418 D13 2.93780 -0.00147 0.00000 -0.05496 -0.05463 2.88317 D14 2.35025 -0.00065 0.00000 0.00036 0.00024 2.35049 D15 -1.35290 -0.00188 0.00000 -0.06109 -0.06080 -1.41370 D16 0.70860 -0.00274 0.00000 0.01247 0.01215 0.72075 D17 -1.21901 -0.00025 0.00000 0.02897 0.02881 -1.19021 D18 -3.12128 -0.00172 0.00000 0.02004 0.01985 -3.10143 D19 -1.21395 -0.00116 0.00000 0.01483 0.01470 -1.19926 D20 -3.14157 0.00134 0.00000 0.03132 0.03135 -3.11022 D21 1.23935 -0.00013 0.00000 0.02239 0.02239 1.26175 D22 -3.11138 -0.00360 0.00000 -0.00674 -0.00695 -3.11833 D23 1.24419 -0.00110 0.00000 0.00976 0.00970 1.25389 D24 -0.65808 -0.00257 0.00000 0.00083 0.00074 -0.65733 D25 -2.32556 0.00091 0.00000 -0.00555 -0.00533 -2.33089 D26 1.34845 0.00250 0.00000 0.05608 0.05622 1.40467 D27 0.78125 0.00083 0.00000 -0.00299 -0.00264 0.77861 D28 -1.44617 0.00146 0.00000 0.02925 0.02878 -1.41740 D29 2.31999 0.00093 0.00000 -0.01935 -0.01994 2.30005 D30 -2.34979 -0.00167 0.00000 0.00947 0.00960 -2.34019 D31 -0.36760 -0.00062 0.00000 0.01663 0.01678 -0.35082 D32 -3.08192 -0.00192 0.00000 0.01521 0.01573 -3.06619 D33 1.44475 -0.00139 0.00000 -0.03551 -0.03588 1.40887 D34 -2.85625 -0.00034 0.00000 -0.02835 -0.02870 -2.88495 D35 0.71262 -0.00164 0.00000 -0.02977 -0.02975 0.68287 D36 2.35649 -0.00055 0.00000 0.04223 0.04183 2.39832 D37 -1.35148 -0.00245 0.00000 -0.08054 -0.07978 -1.43125 D38 3.08519 0.00027 0.00000 0.04652 0.04565 3.13084 D39 -0.62278 -0.00163 0.00000 -0.07625 -0.07595 -0.69873 D40 0.36489 -0.00007 0.00000 0.05278 0.05227 0.41716 D41 2.94011 -0.00196 0.00000 -0.06999 -0.06934 2.87077 D42 -2.34224 0.00131 0.00000 -0.03070 -0.03019 -2.37243 D43 1.33750 0.00331 0.00000 0.08918 0.08915 1.42665 Item Value Threshold Converged? Maximum Force 0.004473 0.000450 NO RMS Force 0.001677 0.000300 NO Maximum Displacement 0.096665 0.001800 NO RMS Displacement 0.023330 0.001200 NO Predicted change in Energy=-1.108648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082110 1.231354 -0.022732 2 1 0 0.277580 2.180423 -0.422298 3 1 0 -0.340135 1.266726 1.033093 4 6 0 0.391484 0.035469 -0.572948 5 1 0 0.866413 0.079391 -1.553448 6 6 0 -0.140191 -1.195500 -0.147181 7 1 0 0.205050 -2.124619 -0.597887 8 1 0 -0.387296 -1.304117 0.906838 9 6 0 -2.003279 1.281143 -0.765032 10 1 0 -2.361542 2.205125 -0.315360 11 1 0 -1.749794 1.384902 -1.817581 12 6 0 -2.519648 0.062112 -0.312855 13 1 0 -2.992310 0.047483 0.669629 14 6 0 -2.004822 -1.147315 -0.815994 15 1 0 -2.401095 -2.092405 -0.455357 16 1 0 -1.776786 -1.179709 -1.879508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090763 0.000000 3 H 1.087471 1.826083 0.000000 4 C 1.398989 2.153253 2.151889 0.000000 5 H 2.137711 2.457756 3.091232 1.090353 0.000000 6 C 2.430737 3.412782 2.737806 1.406854 2.148531 7 H 3.416990 4.309232 3.802439 2.168262 2.491618 8 H 2.717692 3.788230 2.574373 2.142604 3.088509 9 C 2.060189 2.475578 2.449389 2.706194 3.209508 10 H 2.495931 2.641403 2.604804 3.514671 4.058485 11 H 2.454839 2.586487 3.182365 2.820488 2.935757 12 C 2.718987 3.510513 2.830715 2.922849 3.606214 13 H 3.217170 4.053877 2.941546 3.604747 4.453407 14 C 3.159771 4.054404 3.466684 2.683343 3.208214 15 H 4.075811 5.043159 4.212695 3.512858 4.074201 16 H 3.483213 4.199330 4.065988 2.808051 2.945870 6 7 8 9 10 6 C 0.000000 7 H 1.088848 0.000000 8 H 1.088032 1.813365 0.000000 9 C 3.160157 4.062495 3.477084 0.000000 10 H 4.065333 5.041220 4.207873 1.088255 0.000000 11 H 3.469803 4.198310 4.063211 1.087604 1.817600 12 C 2.696451 3.505284 2.810900 1.398977 2.148839 13 H 3.216639 4.067891 2.944349 2.135029 2.454280 14 C 1.981535 2.426155 2.368359 2.428993 3.408333 15 H 2.451754 2.610238 2.555848 3.411009 4.299992 16 H 2.383202 2.542260 3.116069 2.710931 3.774334 11 12 13 14 15 11 H 0.000000 12 C 2.146310 0.000000 13 H 3.085247 1.090366 0.000000 14 C 2.735020 1.407447 2.147033 0.000000 15 H 3.790978 2.162477 2.488825 1.086410 0.000000 16 H 2.565500 2.132689 3.079220 1.088169 1.803048 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 1.003385 1.207589 0.274479 2 1 0 1.310560 2.144343 -0.192315 3 1 0 0.853133 1.278792 1.349165 4 6 0 1.431741 -0.003749 -0.279003 5 1 0 1.804537 0.008539 -1.303571 6 6 0 0.959160 -1.222517 0.241107 7 1 0 1.267023 -2.164634 -0.209699 8 1 0 0.821141 -1.295193 1.317899 9 6 0 -0.983449 1.217018 -0.270298 10 1 0 -1.304315 2.153871 0.180979 11 1 0 -0.838882 1.284938 -1.346109 12 6 0 -1.438259 0.011234 0.274099 13 1 0 -1.808915 0.028307 1.299390 14 6 0 -0.963976 -1.211658 -0.236290 15 1 0 -1.311526 -2.146090 0.195374 16 1 0 -0.844369 -1.280376 -1.315681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5184875 3.9723334 2.4333430 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7845688016 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.34D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 -0.000354 -0.001637 -0.020481 Ang= -2.35 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556555709 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0102 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 0.002215576 0.000084393 -0.006348987 2 1 0.001577757 -0.001337884 0.002081556 3 1 -0.001166222 -0.000119328 -0.000624045 4 6 0.002430337 0.003451601 0.001913290 5 1 -0.000513005 -0.000242004 -0.000165473 6 6 -0.010125221 -0.002477434 -0.000283892 7 1 0.002731470 0.000975423 0.000019061 8 1 0.001815184 -0.000430831 0.000728421 9 6 -0.004959181 -0.001130373 0.002990952 10 1 -0.000901774 0.000483905 -0.000247206 11 1 0.002213587 -0.000242679 0.000542061 12 6 0.000474606 0.003400654 0.001606752 13 1 -0.000255878 -0.000247357 0.000167637 14 6 0.005878271 -0.000715848 -0.003801480 15 1 -0.001568255 -0.000904045 0.002191593 16 1 0.000152748 -0.000548194 -0.000770239 ------------------------------------------------------------------- Cartesian Forces: Max 0.010125221 RMS 0.002552827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003926947 RMS 0.001208117 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04946 0.00916 0.01106 0.01257 0.01455 Eigenvalues --- 0.01541 0.01750 0.01802 0.02347 0.02570 Eigenvalues --- 0.02738 0.03008 0.03369 0.03826 0.04026 Eigenvalues --- 0.05188 0.05650 0.08658 0.09043 0.09109 Eigenvalues --- 0.09364 0.09595 0.10290 0.10760 0.10969 Eigenvalues --- 0.11381 0.12275 0.15019 0.32661 0.32793 Eigenvalues --- 0.33324 0.34457 0.34921 0.34974 0.36084 Eigenvalues --- 0.36253 0.36282 0.36379 0.41755 0.41965 Eigenvalues --- 0.46844 0.51382 Eigenvectors required to have negative eigenvalues: R10 R4 D42 D2 D25 1 0.40825 -0.25715 0.20501 0.19174 0.17901 D32 D3 D29 D40 D4 1 -0.17558 -0.17473 0.16403 -0.16219 -0.16108 RFO step: Lambda0=6.109674048D-04 Lambda=-9.10409201D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01836926 RMS(Int)= 0.00034740 Iteration 2 RMS(Cart)= 0.00027641 RMS(Int)= 0.00022113 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00022113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06124 -0.00235 0.00000 -0.00253 -0.00265 2.05859 R2 2.05502 -0.00034 0.00000 0.00054 0.00054 2.05556 R3 2.64371 -0.00286 0.00000 0.01179 0.01187 2.65558 R4 4.99153 0.00195 0.00000 0.01543 0.01556 5.00709 R5 2.06047 -0.00008 0.00000 0.00017 0.00017 2.06064 R6 2.65857 0.00349 0.00000 -0.00744 -0.00749 2.65108 R7 5.52338 -0.00141 0.00000 0.00813 0.00797 5.53135 R8 2.05762 0.00035 0.00000 -0.00226 -0.00223 2.05539 R9 2.05608 0.00033 0.00000 -0.00032 -0.00032 2.05576 R10 4.93264 -0.00138 0.00000 0.07641 0.07644 5.00908 R11 2.05650 -0.00053 0.00000 0.00448 0.00439 2.06090 R12 2.05527 -0.00004 0.00000 0.00086 0.00086 2.05613 R13 2.64368 -0.00221 0.00000 0.01557 0.01568 2.65936 R14 2.06049 0.00027 0.00000 0.00061 0.00061 2.06111 R15 2.65969 0.00393 0.00000 -0.00480 -0.00482 2.65487 R16 2.05302 0.00250 0.00000 0.00525 0.00530 2.05832 R17 2.05634 0.00080 0.00000 0.00012 0.00012 2.05647 A1 1.98843 -0.00044 0.00000 -0.00390 -0.00413 1.98430 A2 2.08068 0.00100 0.00000 -0.01851 -0.01940 2.06128 A3 2.08286 -0.00051 0.00000 -0.00350 -0.00376 2.07910 A4 1.22795 -0.00004 0.00000 -0.03476 -0.03485 1.19310 A5 2.05634 -0.00057 0.00000 -0.00655 -0.00648 2.04986 A6 2.09554 0.00011 0.00000 0.00408 0.00399 2.09953 A7 1.18105 0.00039 0.00000 -0.01634 -0.01631 1.16474 A8 2.06236 0.00032 0.00000 -0.00190 -0.00201 2.06035 A9 2.11003 0.00048 0.00000 0.01036 0.01026 2.12029 A10 1.16434 -0.00090 0.00000 0.00397 0.00406 1.16840 A11 2.09616 -0.00274 0.00000 -0.01933 -0.01930 2.07686 A12 2.05596 0.00046 0.00000 0.00793 0.00794 2.06390 A13 1.96906 0.00065 0.00000 0.00409 0.00402 1.97308 A14 1.21354 -0.00198 0.00000 -0.02094 -0.02098 1.19256 A15 1.97753 -0.00035 0.00000 -0.00509 -0.00513 1.97240 A16 2.07690 0.00127 0.00000 -0.01219 -0.01288 2.06402 A17 2.07368 -0.00011 0.00000 -0.00404 -0.00409 2.06960 A18 1.20939 -0.00027 0.00000 -0.02969 -0.02965 1.17974 A19 1.17185 0.00055 0.00000 -0.01711 -0.01713 1.15473 A20 2.10809 0.00057 0.00000 0.01150 0.01142 2.11951 A21 1.15495 -0.00114 0.00000 0.00107 0.00111 1.15606 A22 2.05210 -0.00040 0.00000 -0.00252 -0.00245 2.04964 A23 2.09234 -0.00022 0.00000 -0.00327 -0.00333 2.08901 A24 2.05912 0.00057 0.00000 0.00179 0.00170 2.06082 A25 2.08913 -0.00253 0.00000 -0.00993 -0.00992 2.07922 A26 2.03937 0.00133 0.00000 0.01547 0.01549 2.05486 A27 1.95516 0.00059 0.00000 0.00529 0.00521 1.96037 A28 1.19009 -0.00178 0.00000 -0.00864 -0.00863 1.18147 D1 -1.40706 0.00112 0.00000 0.00697 0.00708 -1.39997 D2 2.26552 0.00120 0.00000 0.05562 0.05541 2.32092 D3 -0.30681 -0.00037 0.00000 -0.04148 -0.04120 -0.34801 D4 -3.05113 -0.00005 0.00000 -0.02896 -0.02855 -3.07967 D5 -2.30106 -0.00119 0.00000 -0.04835 -0.04819 -2.34925 D6 -2.88867 -0.00034 0.00000 0.01029 0.01027 -2.87840 D7 0.65020 -0.00002 0.00000 0.02280 0.02292 0.67312 D8 1.40027 -0.00116 0.00000 0.00341 0.00328 1.40355 D9 -0.82513 0.00137 0.00000 0.01069 0.01205 -0.81308 D10 3.10715 0.00109 0.00000 -0.01825 -0.01832 3.08883 D11 -0.65704 -0.00146 0.00000 -0.02917 -0.02919 -0.68623 D12 0.36418 0.00161 0.00000 -0.00466 -0.00461 0.35957 D13 2.88317 -0.00094 0.00000 -0.01558 -0.01547 2.86770 D14 2.35049 0.00174 0.00000 0.00935 0.00931 2.35980 D15 -1.41370 -0.00082 0.00000 -0.00158 -0.00155 -1.41525 D16 0.72075 -0.00123 0.00000 -0.03827 -0.03851 0.68225 D17 -1.19021 -0.00088 0.00000 -0.02430 -0.02436 -1.21457 D18 -3.10143 -0.00087 0.00000 -0.02398 -0.02403 -3.12546 D19 -1.19926 -0.00064 0.00000 -0.02026 -0.02036 -1.21962 D20 -3.11022 -0.00029 0.00000 -0.00630 -0.00622 -3.11644 D21 1.26175 -0.00028 0.00000 -0.00598 -0.00589 1.25586 D22 -3.11833 -0.00047 0.00000 -0.01741 -0.01753 -3.13587 D23 1.25389 -0.00012 0.00000 -0.00345 -0.00339 1.25050 D24 -0.65733 -0.00011 0.00000 -0.00313 -0.00306 -0.66039 D25 -2.33089 -0.00160 0.00000 -0.00488 -0.00462 -2.33552 D26 1.40467 0.00082 0.00000 0.00373 0.00385 1.40852 D27 0.77861 0.00170 0.00000 0.01610 0.01619 0.79480 D28 -1.41740 0.00145 0.00000 0.01393 0.01395 -1.40344 D29 2.30005 0.00019 0.00000 0.05063 0.05039 2.35043 D30 -2.34019 -0.00035 0.00000 -0.04062 -0.04047 -2.38065 D31 -0.35082 0.00060 0.00000 -0.03338 -0.03317 -0.38399 D32 -3.06619 0.00060 0.00000 -0.02371 -0.02340 -3.08959 D33 1.40887 -0.00164 0.00000 -0.00135 -0.00142 1.40745 D34 -2.88495 -0.00069 0.00000 0.00590 0.00588 -2.87907 D35 0.68287 -0.00069 0.00000 0.01556 0.01565 0.69852 D36 2.39832 0.00050 0.00000 -0.00714 -0.00717 2.39115 D37 -1.43125 -0.00016 0.00000 0.01145 0.01149 -1.41976 D38 3.13084 0.00020 0.00000 -0.03119 -0.03126 3.09958 D39 -0.69873 -0.00046 0.00000 -0.01260 -0.01260 -0.71133 D40 0.41716 0.00043 0.00000 -0.02044 -0.02042 0.39673 D41 2.87077 -0.00023 0.00000 -0.00185 -0.00176 2.86901 D42 -2.37243 -0.00053 0.00000 0.00534 0.00550 -2.36693 D43 1.42665 -0.00025 0.00000 -0.01652 -0.01640 1.41025 Item Value Threshold Converged? Maximum Force 0.003927 0.000450 NO RMS Force 0.001208 0.000300 NO Maximum Displacement 0.056303 0.001800 NO RMS Displacement 0.018401 0.001200 NO Predicted change in Energy=-1.570482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108493 1.235269 -0.045146 2 1 0 0.284166 2.170620 -0.442192 3 1 0 -0.369439 1.283556 1.009742 4 6 0 0.389646 0.031524 -0.572069 5 1 0 0.874485 0.072543 -1.547935 6 6 0 -0.136268 -1.197946 -0.147892 7 1 0 0.230022 -2.114128 -0.605558 8 1 0 -0.382826 -1.316827 0.904971 9 6 0 -1.980999 1.284243 -0.742938 10 1 0 -2.361328 2.204406 -0.297951 11 1 0 -1.720000 1.395981 -1.793300 12 6 0 -2.525615 0.060600 -0.311076 13 1 0 -3.009493 0.042932 0.666244 14 6 0 -2.014624 -1.145986 -0.817810 15 1 0 -2.415853 -2.088632 -0.447909 16 1 0 -1.771863 -1.187691 -1.877802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089361 0.000000 3 H 1.087757 1.822689 0.000000 4 C 1.405273 2.145629 2.155439 0.000000 5 H 2.139288 2.443986 3.091216 1.090444 0.000000 6 C 2.435542 3.407435 2.748152 1.402893 2.143802 7 H 3.412787 4.288203 3.809568 2.151842 2.466767 8 H 2.737001 3.797632 2.602527 2.143924 3.086734 9 C 1.998897 2.450935 2.380969 2.686718 3.204688 10 H 2.465441 2.649639 2.554535 3.516306 4.071583 11 H 2.383028 2.538157 3.113471 2.793520 2.922849 12 C 2.700564 3.516283 2.808786 2.927065 3.618100 13 H 3.216138 4.074786 2.937180 3.617692 4.470879 14 C 3.146541 4.052826 3.456770 2.688389 3.219449 15 H 4.066257 5.042952 4.205260 3.518707 4.087427 16 H 3.463547 4.191238 4.051144 2.804201 2.949603 6 7 8 9 10 6 C 0.000000 7 H 1.087666 0.000000 8 H 1.087862 1.814654 0.000000 9 C 3.149345 4.056650 3.469196 0.000000 10 H 4.068096 5.045736 4.214329 1.090580 0.000000 11 H 3.456014 4.187383 4.053150 1.088056 1.816844 12 C 2.705466 3.522740 2.822697 1.407272 2.150132 13 H 3.233886 4.094490 2.967375 2.141133 2.453928 14 C 1.994922 2.453729 2.379060 2.431615 3.408164 15 H 2.465733 2.650690 2.561087 3.413565 4.296003 16 H 2.380728 2.546455 3.112864 2.728023 3.788102 11 12 13 14 15 11 H 0.000000 12 C 2.151568 0.000000 13 H 3.089157 1.090690 0.000000 14 C 2.738609 1.404899 2.146092 0.000000 15 H 3.799581 2.156379 2.477360 1.089217 0.000000 16 H 2.585573 2.140328 3.085180 1.088235 1.808595 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 0.946314 1.232278 0.264741 2 1 0 1.270683 2.163130 -0.198948 3 1 0 0.779564 1.312817 1.336620 4 6 0 1.434673 0.024725 -0.262621 5 1 0 1.828429 0.043042 -1.279325 6 6 0 0.989806 -1.202834 0.250508 7 1 0 1.343633 -2.124447 -0.206057 8 1 0 0.842716 -1.288918 1.324937 9 6 0 -0.981813 1.199052 -0.261385 10 1 0 -1.350885 2.123743 0.183696 11 1 0 -0.819890 1.278526 -1.334386 12 6 0 -1.444802 -0.022950 0.260886 13 1 0 -1.838241 -0.017859 1.278130 14 6 0 -0.941745 -1.232192 -0.247452 15 1 0 -1.276837 -2.171617 0.190256 16 1 0 -0.793771 -1.306890 -1.322988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5218862 4.0052708 2.4386012 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0709031683 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.000035 0.004417 -0.011111 Ang= -1.37 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556725063 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0102 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 -0.002198034 -0.000076982 -0.003093581 2 1 0.000646146 0.000375401 0.001779614 3 1 0.001651778 -0.000125955 0.000155720 4 6 0.000913350 0.001858815 0.001468166 5 1 -0.000289089 -0.000359794 -0.000095521 6 6 -0.003894385 -0.000592054 0.000744909 7 1 0.001213273 -0.000719003 -0.000089064 8 1 0.000858164 -0.000223265 0.000321308 9 6 -0.000811299 0.000031208 0.001432258 10 1 0.000232694 -0.000273670 -0.000816096 11 1 -0.000990509 -0.000150822 -0.000109472 12 6 0.002975823 0.001815114 0.000274578 13 1 -0.000193988 -0.000408652 -0.000231686 14 6 0.000471128 -0.001313886 -0.002414946 15 1 -0.000403494 0.000195064 0.000900029 16 1 -0.000181559 -0.000031518 -0.000226216 ------------------------------------------------------------------- Cartesian Forces: Max 0.003894385 RMS 0.001228212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002219462 RMS 0.000563319 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04429 0.00572 0.00952 0.01250 0.01407 Eigenvalues --- 0.01546 0.01757 0.01960 0.02557 0.02566 Eigenvalues --- 0.02744 0.03290 0.03334 0.03990 0.05232 Eigenvalues --- 0.05618 0.06002 0.08632 0.08646 0.09056 Eigenvalues --- 0.09185 0.09623 0.10144 0.10702 0.10976 Eigenvalues --- 0.11361 0.12179 0.14928 0.32775 0.32821 Eigenvalues --- 0.33256 0.34391 0.34921 0.34991 0.36083 Eigenvalues --- 0.36263 0.36283 0.36383 0.41596 0.41898 Eigenvalues --- 0.46858 0.51426 Eigenvectors required to have negative eigenvalues: R10 R4 D42 D2 D25 1 0.41404 -0.28010 0.20224 0.19190 0.17261 D40 D3 D29 D32 D15 1 -0.16831 -0.16175 0.16047 -0.15555 0.15454 RFO step: Lambda0=1.019396319D-05 Lambda=-6.12195340D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01629014 RMS(Int)= 0.00061945 Iteration 2 RMS(Cart)= 0.00049525 RMS(Int)= 0.00038886 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00038886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05859 -0.00009 0.00000 0.00449 0.00457 2.06317 R2 2.05556 -0.00025 0.00000 0.00129 0.00129 2.05685 R3 2.65558 -0.00033 0.00000 0.00939 0.00949 2.66507 R4 5.00709 0.00029 0.00000 0.08065 0.08064 5.08773 R5 2.06064 -0.00006 0.00000 -0.00005 -0.00005 2.06059 R6 2.65108 0.00222 0.00000 0.00775 0.00777 2.65885 R7 5.53135 -0.00136 0.00000 -0.00109 -0.00109 5.53026 R8 2.05539 0.00127 0.00000 0.00385 0.00385 2.05924 R9 2.05576 0.00014 0.00000 0.00080 0.00080 2.05656 R10 5.00908 -0.00010 0.00000 0.02340 0.02341 5.03248 R11 2.06090 -0.00061 0.00000 0.00121 0.00112 2.06201 R12 2.05613 -0.00015 0.00000 0.00135 0.00135 2.05747 R13 2.65936 -0.00109 0.00000 0.00254 0.00245 2.66181 R14 2.06111 -0.00012 0.00000 -0.00005 -0.00005 2.06106 R15 2.65487 0.00139 0.00000 0.00001 0.00002 2.65489 R16 2.05832 0.00039 0.00000 -0.00020 -0.00021 2.05811 R17 2.05647 0.00018 0.00000 0.00081 0.00081 2.05728 A1 1.98430 -0.00056 0.00000 -0.02432 -0.02608 1.95822 A2 2.06128 0.00116 0.00000 -0.00191 -0.00323 2.05805 A3 2.07910 -0.00107 0.00000 -0.02755 -0.02915 2.04995 A4 1.19310 0.00005 0.00000 -0.03358 -0.03352 1.15958 A5 2.04986 -0.00011 0.00000 -0.00026 -0.00036 2.04950 A6 2.09953 -0.00008 0.00000 -0.00646 -0.00671 2.09283 A7 1.16474 0.00025 0.00000 -0.00890 -0.00865 1.15608 A8 2.06035 0.00010 0.00000 -0.00378 -0.00381 2.05654 A9 2.12029 -0.00013 0.00000 0.00113 0.00100 2.12129 A10 1.16840 -0.00037 0.00000 -0.01328 -0.01341 1.15499 A11 2.07686 -0.00031 0.00000 -0.01431 -0.01514 2.06172 A12 2.06390 -0.00003 0.00000 -0.01477 -0.01591 2.04800 A13 1.97308 -0.00012 0.00000 -0.01600 -0.01723 1.95584 A14 1.19256 -0.00045 0.00000 -0.02084 -0.02101 1.17155 A15 1.97240 -0.00013 0.00000 -0.00924 -0.00998 1.96243 A16 2.06402 0.00054 0.00000 -0.01135 -0.01162 2.05239 A17 2.06960 -0.00054 0.00000 -0.01198 -0.01257 2.05703 A18 1.17974 0.00045 0.00000 -0.01758 -0.01784 1.16189 A19 1.15473 0.00060 0.00000 0.00023 0.00011 1.15483 A20 2.11951 -0.00032 0.00000 -0.00402 -0.00395 2.11556 A21 1.15606 0.00049 0.00000 0.00574 0.00573 1.16179 A22 2.04964 -0.00035 0.00000 -0.00320 -0.00310 2.04655 A23 2.08901 0.00088 0.00000 0.01129 0.01112 2.10013 A24 2.06082 -0.00031 0.00000 -0.01043 -0.01038 2.05044 A25 2.07922 -0.00084 0.00000 -0.01769 -0.01760 2.06162 A26 2.05486 0.00049 0.00000 0.00682 0.00669 2.06155 A27 1.96037 0.00029 0.00000 -0.00134 -0.00148 1.95890 A28 1.18147 -0.00045 0.00000 -0.01289 -0.01303 1.16844 D1 -1.39997 -0.00098 0.00000 -0.05705 -0.05671 -1.45668 D2 2.32092 0.00018 0.00000 0.04050 0.04057 2.36149 D3 -0.34801 -0.00051 0.00000 -0.06088 -0.06060 -0.40861 D4 -3.07967 -0.00029 0.00000 -0.03215 -0.03196 -3.11164 D5 -2.34925 -0.00049 0.00000 -0.05892 -0.05862 -2.40787 D6 -2.87840 0.00048 0.00000 0.04034 0.04013 -2.83828 D7 0.67312 0.00071 0.00000 0.06906 0.06876 0.74188 D8 1.40355 0.00051 0.00000 0.04230 0.04210 1.44565 D9 -0.81308 0.00079 0.00000 0.02562 0.02540 -0.78768 D10 3.08883 0.00031 0.00000 -0.00312 -0.00320 3.08563 D11 -0.68623 -0.00049 0.00000 -0.08383 -0.08355 -0.76978 D12 0.35957 0.00059 0.00000 0.02498 0.02476 0.38434 D13 2.86770 -0.00021 0.00000 -0.05574 -0.05559 2.81211 D14 2.35980 0.00027 0.00000 0.02194 0.02165 2.38145 D15 -1.41525 -0.00053 0.00000 -0.05877 -0.05871 -1.47396 D16 0.68225 -0.00031 0.00000 -0.01708 -0.01702 0.66523 D17 -1.21457 -0.00027 0.00000 -0.01440 -0.01439 -1.22896 D18 -3.12546 -0.00022 0.00000 -0.00573 -0.00576 -3.13122 D19 -1.21962 -0.00034 0.00000 -0.01204 -0.01201 -1.23163 D20 -3.11644 -0.00030 0.00000 -0.00936 -0.00938 -3.12582 D21 1.25586 -0.00024 0.00000 -0.00070 -0.00076 1.25510 D22 -3.13587 -0.00030 0.00000 -0.00065 -0.00054 -3.13641 D23 1.25050 -0.00026 0.00000 0.00203 0.00209 1.25259 D24 -0.66039 -0.00020 0.00000 0.01069 0.01072 -0.64968 D25 -2.33552 -0.00021 0.00000 -0.03337 -0.03320 -2.36872 D26 1.40852 0.00052 0.00000 0.04299 0.04273 1.45125 D27 0.79480 0.00073 0.00000 0.01658 0.01668 0.81148 D28 -1.40344 -0.00087 0.00000 -0.04375 -0.04375 -1.44719 D29 2.35043 -0.00046 0.00000 0.01014 0.00997 2.36041 D30 -2.38065 0.00021 0.00000 -0.02463 -0.02457 -2.40522 D31 -0.38399 0.00016 0.00000 -0.02838 -0.02831 -0.41230 D32 -3.08959 -0.00030 0.00000 -0.01994 -0.01982 -3.10941 D33 1.40745 0.00047 0.00000 0.03132 0.03117 1.43862 D34 -2.87907 0.00042 0.00000 0.02757 0.02742 -2.85165 D35 0.69852 -0.00004 0.00000 0.03601 0.03591 0.73443 D36 2.39115 -0.00028 0.00000 -0.01124 -0.01121 2.37994 D37 -1.41976 -0.00026 0.00000 -0.03062 -0.03058 -1.45033 D38 3.09958 0.00027 0.00000 -0.01800 -0.01803 3.08155 D39 -0.71133 0.00029 0.00000 -0.03738 -0.03739 -0.74872 D40 0.39673 -0.00018 0.00000 -0.01133 -0.01133 0.38540 D41 2.86901 -0.00016 0.00000 -0.03070 -0.03069 2.83831 D42 -2.36693 0.00066 0.00000 0.00368 0.00378 -2.36316 D43 1.41025 0.00053 0.00000 0.01869 0.01865 1.42889 Item Value Threshold Converged? Maximum Force 0.002219 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.052642 0.001800 NO RMS Displacement 0.016368 0.001200 NO Predicted change in Energy=-3.220415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122205 1.241464 -0.052522 2 1 0 0.307730 2.176640 -0.416649 3 1 0 -0.347010 1.279140 1.011783 4 6 0 0.393952 0.033492 -0.565661 5 1 0 0.885876 0.070372 -1.538109 6 6 0 -0.153651 -1.195020 -0.152689 7 1 0 0.231073 -2.107649 -0.607163 8 1 0 -0.354970 -1.320719 0.909400 9 6 0 -1.974485 1.288944 -0.743069 10 1 0 -2.382103 2.200817 -0.303766 11 1 0 -1.738427 1.406101 -1.799463 12 6 0 -2.522352 0.061069 -0.323271 13 1 0 -3.008613 0.038683 0.652743 14 6 0 -2.014620 -1.149998 -0.822560 15 1 0 -2.426030 -2.079354 -0.431166 16 1 0 -1.792646 -1.213519 -1.886458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091781 0.000000 3 H 1.088440 1.809588 0.000000 4 C 1.410293 2.150052 2.142193 0.000000 5 H 2.143514 2.455258 3.079460 1.090415 0.000000 6 C 2.438745 3.413303 2.741323 1.407003 2.145046 7 H 3.413061 4.289208 3.798092 2.147728 2.457479 8 H 2.746680 3.798565 2.601886 2.137890 3.076545 9 C 1.977385 2.470437 2.393382 2.686471 3.209154 10 H 2.467919 2.692309 2.592637 3.531624 4.091709 11 H 2.385599 2.587018 3.139310 2.820171 2.956255 12 C 2.688372 3.534646 2.828105 2.926490 3.618278 13 H 3.205532 4.088103 2.958340 3.614137 4.468543 14 C 3.145359 4.077326 3.470799 2.695897 3.227102 15 H 4.059411 5.058373 4.205224 3.526259 4.100654 16 H 3.490077 4.250305 4.086932 2.842666 2.990686 6 7 8 9 10 6 C 0.000000 7 H 1.089702 0.000000 8 H 1.088284 1.806285 0.000000 9 C 3.135931 4.052135 3.487667 0.000000 10 H 4.064546 5.048130 4.240549 1.091171 0.000000 11 H 3.462545 4.200828 4.085027 1.088769 1.811906 12 C 2.686560 3.516430 2.850677 1.408569 2.144429 13 H 3.212718 4.085299 2.992603 2.140296 2.445864 14 C 1.978373 2.450842 2.404843 2.440567 3.410594 15 H 2.454242 2.663076 2.581073 3.412713 4.282293 16 H 2.385918 2.555681 3.145668 2.757303 3.809208 11 12 13 14 15 11 H 0.000000 12 C 2.145413 0.000000 13 H 3.081643 1.090666 0.000000 14 C 2.750322 1.404907 2.139510 0.000000 15 H 3.807025 2.145304 2.449560 1.089105 0.000000 16 H 2.621625 2.144901 3.081254 1.088663 1.807961 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 1.021009 1.166819 0.255800 2 1 0 1.449178 2.071308 -0.180728 3 1 0 0.901738 1.247597 1.334665 4 6 0 1.438578 -0.077224 -0.260842 5 1 0 1.835250 -0.091710 -1.276443 6 6 0 0.886882 -1.268215 0.245942 7 1 0 1.190694 -2.210002 -0.210332 8 1 0 0.784509 -1.351632 1.326184 9 6 0 -0.886169 1.269125 -0.256310 10 1 0 -1.214247 2.210625 0.187082 11 1 0 -0.749021 1.342753 -1.333893 12 6 0 -1.437444 0.078999 0.257268 13 1 0 -1.827585 0.107838 1.275360 14 6 0 -1.027034 -1.167345 -0.244682 15 1 0 -1.433921 -2.065924 0.216998 16 1 0 -0.911528 -1.273803 -1.321953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5132302 4.0244927 2.4390615 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0742717479 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.51D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999359 0.000275 -0.001173 0.035770 Ang= 4.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556659966 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0102 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 0.001657288 -0.000730925 -0.000072393 2 1 -0.001488456 -0.000733298 -0.000256375 3 1 -0.001579005 0.000256094 0.000051937 4 6 -0.002394729 0.001849121 -0.001602149 5 1 -0.000386587 -0.000214375 -0.000449251 6 6 0.002224280 -0.000688872 0.000437715 7 1 0.000193537 -0.000120635 -0.000351947 8 1 -0.003023965 -0.000048892 -0.000025743 9 6 -0.000707293 0.000347292 -0.000133946 10 1 0.001459562 -0.000198545 -0.000125060 11 1 0.000704294 0.000052201 0.000214032 12 6 0.001341198 0.001699051 0.002289704 13 1 -0.000137860 -0.000102254 0.000025297 14 6 0.001088032 -0.001241679 -0.000470956 15 1 -0.000148921 -0.000510553 0.000326220 16 1 0.001198627 0.000386269 0.000142916 ------------------------------------------------------------------- Cartesian Forces: Max 0.003023965 RMS 0.001060579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002058468 RMS 0.000658773 Search for a saddle point. Step number 16 out of a maximum of 98 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04512 0.00818 0.01004 0.01241 0.01431 Eigenvalues --- 0.01651 0.01763 0.02104 0.02534 0.02573 Eigenvalues --- 0.02747 0.03277 0.03323 0.04006 0.05066 Eigenvalues --- 0.05602 0.06146 0.08507 0.08523 0.08929 Eigenvalues --- 0.08991 0.09675 0.09963 0.10646 0.10905 Eigenvalues --- 0.11317 0.12169 0.15172 0.32765 0.32825 Eigenvalues --- 0.33200 0.34307 0.34921 0.34997 0.36083 Eigenvalues --- 0.36268 0.36282 0.36395 0.41596 0.41889 Eigenvalues --- 0.46865 0.51439 Eigenvectors required to have negative eigenvalues: R10 R4 D42 D25 D2 1 -0.42743 0.28598 -0.21540 -0.17828 -0.17454 D40 D37 D3 D39 D4 1 0.16873 -0.15766 0.14953 -0.14941 0.14924 RFO step: Lambda0=1.699751938D-06 Lambda=-4.63874336D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00999146 RMS(Int)= 0.00019175 Iteration 2 RMS(Cart)= 0.00016174 RMS(Int)= 0.00008842 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06317 -0.00048 0.00000 -0.00306 -0.00305 2.06012 R2 2.05685 0.00039 0.00000 -0.00016 -0.00016 2.05669 R3 2.66507 -0.00100 0.00000 -0.00480 -0.00480 2.66027 R4 5.08773 -0.00169 0.00000 -0.04484 -0.04484 5.04288 R5 2.06059 0.00022 0.00000 0.00029 0.00029 2.06087 R6 2.65885 0.00080 0.00000 -0.00178 -0.00179 2.65706 R7 5.53026 -0.00206 0.00000 -0.01165 -0.01165 5.51861 R8 2.05924 0.00034 0.00000 -0.00036 -0.00035 2.05888 R9 2.05656 0.00053 0.00000 0.00010 0.00010 2.05666 R10 5.03248 -0.00087 0.00000 0.00382 0.00382 5.03631 R11 2.06201 -0.00042 0.00000 -0.00104 -0.00105 2.06096 R12 2.05747 -0.00006 0.00000 -0.00055 -0.00055 2.05692 R13 2.66181 0.00013 0.00000 -0.00097 -0.00098 2.66083 R14 2.06106 0.00009 0.00000 -0.00012 -0.00012 2.06094 R15 2.65489 0.00185 0.00000 0.00241 0.00241 2.65730 R16 2.05811 0.00079 0.00000 0.00096 0.00097 2.05908 R17 2.05728 0.00009 0.00000 -0.00051 -0.00051 2.05677 A1 1.95822 0.00031 0.00000 0.00937 0.00906 1.96728 A2 2.05805 -0.00106 0.00000 0.00344 0.00323 2.06128 A3 2.04995 0.00091 0.00000 0.01291 0.01264 2.06259 A4 1.15958 -0.00012 0.00000 0.01383 0.01380 1.17338 A5 2.04950 0.00022 0.00000 0.00120 0.00120 2.05070 A6 2.09283 0.00004 0.00000 0.00525 0.00520 2.09803 A7 1.15608 -0.00053 0.00000 0.00240 0.00240 1.15848 A8 2.05654 -0.00020 0.00000 -0.00222 -0.00223 2.05432 A9 2.12129 0.00046 0.00000 0.00141 0.00142 2.12272 A10 1.15499 0.00034 0.00000 0.00636 0.00632 1.16131 A11 2.06172 -0.00097 0.00000 -0.00036 -0.00060 2.06111 A12 2.04800 0.00141 0.00000 0.01839 0.01807 2.06606 A13 1.95584 0.00016 0.00000 0.01139 0.01096 1.96680 A14 1.17155 -0.00107 0.00000 -0.00138 -0.00140 1.17015 A15 1.96243 -0.00015 0.00000 0.00173 0.00160 1.96402 A16 2.05239 0.00009 0.00000 0.00939 0.00935 2.06175 A17 2.05703 0.00023 0.00000 0.00325 0.00315 2.06018 A18 1.16189 -0.00075 0.00000 0.00861 0.00856 1.17045 A19 1.15483 0.00006 0.00000 0.00245 0.00241 1.15725 A20 2.11556 0.00062 0.00000 0.00250 0.00250 2.11806 A21 1.16179 -0.00075 0.00000 -0.00378 -0.00378 1.15801 A22 2.04655 0.00026 0.00000 0.00274 0.00275 2.04930 A23 2.10013 -0.00058 0.00000 -0.00411 -0.00414 2.09599 A24 2.05044 0.00037 0.00000 0.00322 0.00324 2.05368 A25 2.06162 -0.00031 0.00000 -0.00273 -0.00267 2.05895 A26 2.06155 -0.00010 0.00000 -0.00215 -0.00219 2.05936 A27 1.95890 0.00038 0.00000 0.00530 0.00527 1.96417 A28 1.16844 -0.00033 0.00000 -0.00135 -0.00140 1.16704 D1 -1.45668 0.00113 0.00000 0.02791 0.02794 -1.42874 D2 2.36149 0.00052 0.00000 -0.01166 -0.01166 2.34983 D3 -0.40861 -0.00001 0.00000 0.02165 0.02171 -0.38690 D4 -3.11164 -0.00010 0.00000 0.01184 0.01189 -3.09975 D5 -2.40787 -0.00029 0.00000 0.01943 0.01947 -2.38840 D6 -2.83828 -0.00037 0.00000 -0.01839 -0.01842 -2.85670 D7 0.74188 -0.00046 0.00000 -0.02819 -0.02824 0.71363 D8 1.44565 -0.00065 0.00000 -0.02061 -0.02066 1.42499 D9 -0.78768 -0.00011 0.00000 -0.00677 -0.00680 -0.79448 D10 3.08563 0.00026 0.00000 0.00189 0.00184 3.08747 D11 -0.76978 0.00118 0.00000 0.04797 0.04805 -0.72173 D12 0.38434 0.00007 0.00000 -0.00880 -0.00885 0.37549 D13 2.81211 0.00099 0.00000 0.03727 0.03736 2.84947 D14 2.38145 0.00078 0.00000 -0.00421 -0.00427 2.37718 D15 -1.47396 0.00170 0.00000 0.04186 0.04194 -1.43202 D16 0.66523 -0.00011 0.00000 0.00392 0.00393 0.66916 D17 -1.22896 -0.00028 0.00000 0.00009 0.00009 -1.22887 D18 -3.13122 -0.00020 0.00000 -0.00128 -0.00129 -3.13252 D19 -1.23163 0.00001 0.00000 0.00165 0.00165 -1.22998 D20 -3.12582 -0.00016 0.00000 -0.00218 -0.00219 -3.12801 D21 1.25510 -0.00008 0.00000 -0.00355 -0.00357 1.25153 D22 -3.13641 0.00020 0.00000 0.00151 0.00152 -3.13488 D23 1.25259 0.00003 0.00000 -0.00232 -0.00231 1.25027 D24 -0.64968 0.00011 0.00000 -0.00369 -0.00370 -0.65337 D25 -2.36872 -0.00009 0.00000 0.01039 0.01041 -2.35831 D26 1.45125 -0.00148 0.00000 -0.03643 -0.03640 1.41485 D27 0.81148 0.00009 0.00000 0.00084 0.00095 0.81243 D28 -1.44719 0.00052 0.00000 0.01499 0.01499 -1.43220 D29 2.36041 0.00021 0.00000 -0.00557 -0.00561 2.35480 D30 -2.40522 -0.00050 0.00000 0.01109 0.01110 -2.39413 D31 -0.41230 0.00017 0.00000 0.01417 0.01418 -0.39812 D32 -3.10941 -0.00004 0.00000 0.00877 0.00879 -3.10062 D33 1.43862 -0.00068 0.00000 -0.01021 -0.01024 1.42838 D34 -2.85165 -0.00001 0.00000 -0.00713 -0.00715 -2.85880 D35 0.73443 -0.00022 0.00000 -0.01253 -0.01254 0.72188 D36 2.37994 0.00061 0.00000 0.00512 0.00513 2.38507 D37 -1.45033 0.00071 0.00000 0.00777 0.00777 -1.44256 D38 3.08155 0.00045 0.00000 0.00973 0.00972 3.09127 D39 -0.74872 0.00054 0.00000 0.01237 0.01237 -0.73636 D40 0.38540 0.00027 0.00000 0.00444 0.00444 0.38985 D41 2.83831 0.00037 0.00000 0.00708 0.00709 2.84540 D42 -2.36316 -0.00066 0.00000 -0.00310 -0.00313 -2.36628 D43 1.42889 -0.00059 0.00000 -0.00302 -0.00304 1.42586 Item Value Threshold Converged? Maximum Force 0.002058 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.058019 0.001800 NO RMS Displacement 0.010011 0.001200 NO Predicted change in Energy=-2.346419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119185 1.239519 -0.052380 2 1 0 0.295894 2.174720 -0.428641 3 1 0 -0.361948 1.283802 1.007630 4 6 0 0.390825 0.032820 -0.567688 5 1 0 0.880891 0.068316 -1.541295 6 6 0 -0.146927 -1.197711 -0.151026 7 1 0 0.238336 -2.107688 -0.609888 8 1 0 -0.385672 -1.327567 0.902832 9 6 0 -1.975452 1.288464 -0.741233 10 1 0 -2.369451 2.205133 -0.300868 11 1 0 -1.733912 1.402954 -1.796377 12 6 0 -2.518492 0.060933 -0.315935 13 1 0 -3.003872 0.037921 0.660432 14 6 0 -2.007530 -1.148376 -0.819753 15 1 0 -2.420630 -2.078897 -0.431494 16 1 0 -1.781355 -1.203882 -1.882939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090168 0.000000 3 H 1.088354 1.813661 0.000000 4 C 1.407755 2.148507 2.147847 0.000000 5 H 2.142134 2.452990 3.085300 1.090567 0.000000 6 C 2.439383 3.412690 2.747112 1.406056 2.142915 7 H 3.412101 4.286629 3.805117 2.146348 2.452630 8 H 2.751977 3.808329 2.613579 2.148495 3.086492 9 C 1.980566 2.458084 2.379482 2.684404 3.207422 10 H 2.461271 2.668579 2.567311 3.522678 4.082814 11 H 2.382348 2.566406 3.123930 2.810952 2.946781 12 C 2.686112 3.521586 2.810323 2.920325 3.613499 13 H 3.205207 4.079270 2.941517 3.610023 4.465412 14 C 3.139546 4.062229 3.458722 2.685307 3.216200 15 H 4.056138 5.047055 4.197260 3.518832 4.091727 16 H 3.476200 4.224323 4.069235 2.824480 2.970314 6 7 8 9 10 6 C 0.000000 7 H 1.089514 0.000000 8 H 1.088338 1.812815 0.000000 9 C 3.142119 4.056102 3.474762 0.000000 10 H 4.067114 5.049404 4.226612 1.090614 0.000000 11 H 3.462537 4.197872 4.069303 1.088476 1.812167 12 C 2.689926 3.519863 2.821746 1.408049 2.149426 13 H 3.216734 4.090142 2.962817 2.141534 2.454261 14 C 1.977745 2.451171 2.372727 2.438316 3.412661 15 H 2.454562 2.665100 2.546758 3.410753 4.286326 16 H 2.381369 2.552778 3.118293 2.748264 3.803970 11 12 13 14 15 11 H 0.000000 12 C 2.146694 0.000000 13 H 3.084157 1.090602 0.000000 14 C 2.745532 1.406181 2.142649 0.000000 15 H 3.802338 2.145181 2.452221 1.089617 0.000000 16 H 2.608704 2.144442 3.083076 1.088394 1.811357 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 0.940239 1.231295 0.259037 2 1 0 1.292184 2.162118 -0.186124 3 1 0 0.793364 1.308982 1.334634 4 6 0 1.436260 0.019665 -0.258349 5 1 0 1.834830 0.031271 -1.273408 6 6 0 0.974433 -1.207826 0.248579 7 1 0 1.342776 -2.124137 -0.211573 8 1 0 0.836057 -1.304225 1.323770 9 6 0 -0.971457 1.206647 -0.258122 10 1 0 -1.350366 2.128726 0.184187 11 1 0 -0.829967 1.287721 -1.334313 12 6 0 -1.437852 -0.017658 0.257780 13 1 0 -1.831868 -0.016570 1.274718 14 6 0 -0.939766 -1.231442 -0.248168 15 1 0 -1.288789 -2.157089 0.208588 16 1 0 -0.809366 -1.320886 -1.325014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5130389 4.0363142 2.4443748 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2383835481 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.47D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999425 -0.000329 0.001256 -0.033873 Ang= -3.89 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556926340 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0102 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 -0.000254918 -0.000363501 -0.000521095 2 1 -0.000357476 -0.000054606 0.000286061 3 1 0.000169401 -0.000011505 0.000016632 4 6 -0.000708178 0.001338215 0.000233019 5 1 -0.000177341 -0.000170573 -0.000037957 6 6 -0.001137354 -0.000565651 -0.000218666 7 1 0.000086055 -0.000342741 0.000323366 8 1 0.000368874 0.000262599 0.000096328 9 6 -0.000484638 -0.000141361 -0.000003720 10 1 0.000604393 -0.000292729 -0.000095154 11 1 0.000126802 -0.000036484 0.000001774 12 6 0.001656349 0.001547807 0.000825141 13 1 -0.000045747 -0.000167995 0.000011266 14 6 -0.000538592 -0.000624484 -0.000785208 15 1 0.000232696 -0.000406321 -0.000122445 16 1 0.000459675 0.000029330 -0.000009340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656349 RMS 0.000531311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001051809 RMS 0.000254508 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04163 0.00816 0.00995 0.01254 0.01400 Eigenvalues --- 0.01687 0.01769 0.02249 0.02559 0.02727 Eigenvalues --- 0.03054 0.03204 0.03327 0.04067 0.05005 Eigenvalues --- 0.05615 0.06644 0.08525 0.08738 0.08990 Eigenvalues --- 0.09093 0.09789 0.10046 0.10739 0.10973 Eigenvalues --- 0.11579 0.12207 0.14559 0.32769 0.32881 Eigenvalues --- 0.33230 0.34332 0.34921 0.35004 0.36084 Eigenvalues --- 0.36269 0.36283 0.36404 0.41595 0.41883 Eigenvalues --- 0.46869 0.51455 Eigenvectors required to have negative eigenvalues: R10 R4 D42 D2 D25 1 -0.42970 0.26390 -0.19899 -0.19146 -0.16942 D40 D29 D3 D4 D37 1 0.16808 -0.16086 0.15998 0.15706 -0.15412 RFO step: Lambda0=1.964597313D-07 Lambda=-6.41816731D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00534878 RMS(Int)= 0.00003733 Iteration 2 RMS(Cart)= 0.00003394 RMS(Int)= 0.00002182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 -0.00008 0.00000 -0.00067 -0.00068 2.05944 R2 2.05669 -0.00002 0.00000 -0.00031 -0.00031 2.05638 R3 2.66027 -0.00053 0.00000 -0.00261 -0.00261 2.65766 R4 5.04288 -0.00061 0.00000 -0.02502 -0.02501 5.01787 R5 2.06087 -0.00005 0.00000 -0.00030 -0.00030 2.06058 R6 2.65706 0.00069 0.00000 -0.00005 -0.00005 2.65701 R7 5.51861 -0.00103 0.00000 -0.00684 -0.00686 5.51175 R8 2.05888 0.00040 0.00000 -0.00020 -0.00020 2.05868 R9 2.05666 -0.00002 0.00000 -0.00021 -0.00021 2.05645 R10 5.03631 -0.00038 0.00000 -0.00765 -0.00764 5.02867 R11 2.06096 -0.00025 0.00000 -0.00132 -0.00132 2.05964 R12 2.05692 0.00003 0.00000 -0.00029 -0.00029 2.05663 R13 2.66083 -0.00050 0.00000 -0.00291 -0.00290 2.65793 R14 2.06094 0.00003 0.00000 -0.00001 -0.00001 2.06093 R15 2.65730 0.00105 0.00000 0.00031 0.00031 2.65761 R16 2.05908 0.00041 0.00000 0.00066 0.00065 2.05973 R17 2.05677 0.00010 0.00000 0.00013 0.00013 2.05689 A1 1.96728 -0.00006 0.00000 0.00235 0.00232 1.96960 A2 2.06128 0.00001 0.00000 0.00371 0.00369 2.06497 A3 2.06259 -0.00008 0.00000 0.00170 0.00167 2.06426 A4 1.17338 -0.00014 0.00000 0.00601 0.00600 1.17939 A5 2.05070 0.00005 0.00000 0.00129 0.00130 2.05200 A6 2.09803 -0.00001 0.00000 -0.00088 -0.00090 2.09713 A7 1.15848 0.00000 0.00000 0.00175 0.00176 1.16024 A8 2.05432 -0.00003 0.00000 0.00012 0.00012 2.05444 A9 2.12272 -0.00002 0.00000 -0.00403 -0.00403 2.11868 A10 1.16131 0.00002 0.00000 0.00115 0.00114 1.16245 A11 2.06111 0.00011 0.00000 0.00583 0.00584 2.06695 A12 2.06606 -0.00041 0.00000 -0.00655 -0.00654 2.05952 A13 1.96680 0.00008 0.00000 0.00049 0.00049 1.96729 A14 1.17015 0.00008 0.00000 0.00668 0.00665 1.17681 A15 1.96402 0.00009 0.00000 0.00467 0.00462 1.96864 A16 2.06175 -0.00016 0.00000 0.00246 0.00242 2.06416 A17 2.06018 0.00005 0.00000 0.00342 0.00336 2.06354 A18 1.17045 -0.00001 0.00000 0.00760 0.00760 1.17805 A19 1.15725 -0.00005 0.00000 0.00156 0.00157 1.15882 A20 2.11806 0.00005 0.00000 0.00001 0.00001 2.11807 A21 1.15801 0.00023 0.00000 0.00485 0.00483 1.16284 A22 2.04930 0.00007 0.00000 0.00260 0.00259 2.05189 A23 2.09599 0.00010 0.00000 0.00132 0.00128 2.09727 A24 2.05368 -0.00008 0.00000 -0.00023 -0.00024 2.05344 A25 2.05895 0.00013 0.00000 0.00898 0.00892 2.06787 A26 2.05936 0.00017 0.00000 0.00301 0.00294 2.06230 A27 1.96417 -0.00011 0.00000 0.00021 0.00013 1.96430 A28 1.16704 -0.00008 0.00000 0.00810 0.00807 1.17510 D1 -1.42874 -0.00012 0.00000 0.00620 0.00620 -1.42254 D2 2.34983 0.00009 0.00000 -0.00563 -0.00565 2.34418 D3 -0.38690 -0.00016 0.00000 0.00486 0.00487 -0.38203 D4 -3.09975 -0.00018 0.00000 0.00349 0.00351 -3.09623 D5 -2.38840 -0.00013 0.00000 0.00917 0.00917 -2.37922 D6 -2.85670 0.00005 0.00000 -0.00791 -0.00792 -2.86463 D7 0.71363 0.00003 0.00000 -0.00929 -0.00928 0.70435 D8 1.42499 0.00008 0.00000 -0.00360 -0.00362 1.42137 D9 -0.79448 0.00001 0.00000 -0.00545 -0.00543 -0.79991 D10 3.08747 0.00029 0.00000 0.00696 0.00693 3.09440 D11 -0.72173 -0.00002 0.00000 0.00679 0.00678 -0.71495 D12 0.37549 0.00025 0.00000 0.00530 0.00530 0.38078 D13 2.84947 -0.00006 0.00000 0.00514 0.00515 2.85462 D14 2.37718 0.00025 0.00000 0.00106 0.00104 2.37823 D15 -1.43202 -0.00006 0.00000 0.00089 0.00090 -1.43112 D16 0.66916 0.00001 0.00000 0.00376 0.00375 0.67291 D17 -1.22887 -0.00003 0.00000 -0.00012 -0.00013 -1.22900 D18 -3.13252 -0.00004 0.00000 -0.00224 -0.00223 -3.13474 D19 -1.22998 -0.00005 0.00000 0.00031 0.00031 -1.22967 D20 -3.12801 -0.00010 0.00000 -0.00357 -0.00357 -3.13158 D21 1.25153 -0.00010 0.00000 -0.00568 -0.00567 1.24586 D22 -3.13488 -0.00003 0.00000 -0.00140 -0.00139 -3.13628 D23 1.25027 -0.00008 0.00000 -0.00528 -0.00527 1.24500 D24 -0.65337 -0.00008 0.00000 -0.00739 -0.00737 -0.66075 D25 -2.35831 0.00003 0.00000 0.00599 0.00602 -2.35229 D26 1.41485 0.00050 0.00000 0.00887 0.00888 1.42373 D27 0.81243 -0.00020 0.00000 -0.00779 -0.00784 0.80459 D28 -1.43220 0.00003 0.00000 0.00902 0.00903 -1.42317 D29 2.35480 0.00003 0.00000 -0.00730 -0.00731 2.34749 D30 -2.39413 0.00001 0.00000 0.01160 0.01161 -2.38252 D31 -0.39812 0.00004 0.00000 0.01155 0.01157 -0.38655 D32 -3.10062 -0.00018 0.00000 0.00255 0.00257 -3.09805 D33 1.42838 0.00000 0.00000 -0.00604 -0.00605 1.42232 D34 -2.85880 0.00003 0.00000 -0.00609 -0.00610 -2.86489 D35 0.72188 -0.00019 0.00000 -0.01509 -0.01509 0.70679 D36 2.38507 0.00006 0.00000 -0.00502 -0.00505 2.38002 D37 -1.44256 0.00032 0.00000 0.01322 0.01323 -1.42933 D38 3.09127 0.00015 0.00000 0.00280 0.00276 3.09404 D39 -0.73636 0.00041 0.00000 0.02103 0.02104 -0.71532 D40 0.38985 -0.00010 0.00000 -0.00692 -0.00694 0.38291 D41 2.84540 0.00015 0.00000 0.01132 0.01134 2.85674 D42 -2.36628 0.00037 0.00000 0.01309 0.01311 -2.35317 D43 1.42586 0.00003 0.00000 -0.00501 -0.00501 1.42085 Item Value Threshold Converged? Maximum Force 0.001052 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.019988 0.001800 NO RMS Displacement 0.005345 0.001200 NO Predicted change in Energy=-3.210193D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117517 1.238515 -0.051503 2 1 0 0.289872 2.175553 -0.430548 3 1 0 -0.361893 1.281897 1.008007 4 6 0 0.388749 0.033035 -0.569578 5 1 0 0.873541 0.067339 -1.545691 6 6 0 -0.146720 -1.196915 -0.148370 7 1 0 0.235671 -2.111189 -0.600800 8 1 0 -0.382086 -1.316990 0.907294 9 6 0 -1.976865 1.287681 -0.742095 10 1 0 -2.361912 2.204649 -0.296196 11 1 0 -1.730889 1.402301 -1.796039 12 6 0 -2.516624 0.061298 -0.314393 13 1 0 -3.000775 0.036286 0.662528 14 6 0 -2.013074 -1.148683 -0.824483 15 1 0 -2.420437 -2.084045 -0.440856 16 1 0 -1.777524 -1.200270 -1.885899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089807 0.000000 3 H 1.088192 1.814624 0.000000 4 C 1.406375 2.149300 2.147532 0.000000 5 H 2.141599 2.455357 3.085906 1.090411 0.000000 6 C 2.437531 3.412298 2.743723 1.406030 2.142843 7 H 3.412768 4.290464 3.802417 2.149908 2.458797 8 H 2.742242 3.799895 2.600915 2.144272 3.083845 9 C 1.984064 2.454277 2.381391 2.683286 3.203095 10 H 2.455728 2.655345 2.559784 3.515221 4.074001 11 H 2.381849 2.558507 3.122710 2.805701 2.937321 12 C 2.685269 3.515677 2.807396 2.916695 3.606848 13 H 3.204429 4.074264 2.938468 3.606517 4.459542 14 C 3.144734 4.063162 3.462966 2.688900 3.214249 15 H 4.061335 5.048767 4.203138 3.519960 4.086490 16 H 3.473947 4.217624 4.066922 2.818950 2.958162 6 7 8 9 10 6 C 0.000000 7 H 1.089409 0.000000 8 H 1.088228 1.812932 0.000000 9 C 3.142477 4.058029 3.471039 0.000000 10 H 4.061966 5.046452 4.215452 1.089916 0.000000 11 H 3.461262 4.200068 4.064704 1.088320 1.814244 12 C 2.688329 3.518076 2.819300 1.406514 2.149005 13 H 3.213094 4.084388 2.957837 2.141808 2.455421 14 C 1.985632 2.456279 2.384848 2.438025 3.412566 15 H 2.458116 2.661058 2.561397 3.414093 4.291532 16 H 2.382969 2.556210 3.124547 2.745528 3.802912 11 12 13 14 15 11 H 0.000000 12 C 2.147311 0.000000 13 H 3.085961 1.090597 0.000000 14 C 2.744279 1.406345 2.142640 0.000000 15 H 3.803499 2.151218 2.459686 1.089962 0.000000 16 H 2.604540 2.146497 3.085432 1.088461 1.811779 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 0.976088 1.204510 0.258000 2 1 0 1.344690 2.126922 -0.190296 3 1 0 0.831222 1.285823 1.333437 4 6 0 1.434257 -0.019320 -0.261821 5 1 0 1.826106 -0.020377 -1.279390 6 6 0 0.942605 -1.232781 0.250734 7 1 0 1.282991 -2.163081 -0.202578 8 1 0 0.806661 -1.314970 1.327304 9 6 0 -0.939515 1.231767 -0.257975 10 1 0 -1.283158 2.164533 0.188989 11 1 0 -0.792837 1.308552 -1.333629 12 6 0 -1.434842 0.022108 0.261312 13 1 0 -1.825994 0.032480 1.279297 14 6 0 -0.978626 -1.205931 -0.250150 15 1 0 -1.346778 -2.126506 0.202643 16 1 0 -0.842709 -1.295500 -1.326372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5119520 4.0335233 2.4452538 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2297958923 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.000223 -0.000690 0.013731 Ang= 1.58 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.556948835 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0102 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 -0.000749056 0.000063627 -0.000785449 2 1 0.000078612 -0.000015695 0.000401493 3 1 0.000324284 0.000011038 0.000104475 4 6 -0.000140155 0.000159792 0.000017617 5 1 -0.000055624 -0.000054268 -0.000130031 6 6 -0.000568711 0.000041253 0.000087576 7 1 0.000209202 -0.000122037 0.000068447 8 1 -0.000214499 -0.000133427 0.000049278 9 6 0.000296145 -0.000007299 0.000523279 10 1 0.000051831 -0.000019952 -0.000332358 11 1 -0.000261040 0.000002647 -0.000013291 12 6 0.000383247 -0.000049740 0.000030886 13 1 0.000019156 -0.000038125 -0.000023434 14 6 0.000661121 -0.000283593 -0.000058432 15 1 -0.000072400 0.000260513 0.000033132 16 1 0.000037889 0.000185267 0.000026812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000785449 RMS 0.000263171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000621296 RMS 0.000153345 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 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 --- -0.04206 0.00958 0.01051 0.01283 0.01347 Eigenvalues --- 0.01726 0.01781 0.02125 0.02562 0.02669 Eigenvalues --- 0.02969 0.03281 0.03365 0.04122 0.05075 Eigenvalues --- 0.05624 0.06875 0.08373 0.08832 0.09111 Eigenvalues --- 0.09160 0.09834 0.10157 0.10784 0.10999 Eigenvalues --- 0.11527 0.12128 0.12935 0.32780 0.32908 Eigenvalues --- 0.33264 0.34335 0.34922 0.35013 0.36084 Eigenvalues --- 0.36267 0.36284 0.36415 0.40852 0.41880 Eigenvalues --- 0.46884 0.51359 Eigenvectors required to have negative eigenvalues: R10 R4 D2 D42 D25 1 -0.43202 0.23594 -0.19138 -0.18853 -0.16971 D29 D40 D4 D3 D38 1 -0.16891 0.16512 0.15960 0.15844 0.15420 RFO step: Lambda0=6.137420248D-07 Lambda=-2.86544783D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00257355 RMS(Int)= 0.00000892 Iteration 2 RMS(Cart)= 0.00000766 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05944 -0.00006 0.00000 -0.00017 -0.00017 2.05927 R2 2.05638 0.00003 0.00000 0.00032 0.00032 2.05670 R3 2.65766 0.00000 0.00000 0.00061 0.00061 2.65827 R4 5.01787 -0.00017 0.00000 -0.00610 -0.00610 5.01177 R5 2.06058 0.00009 0.00000 0.00013 0.00013 2.06071 R6 2.65701 0.00034 0.00000 0.00112 0.00112 2.65813 R7 5.51175 -0.00062 0.00000 -0.00289 -0.00289 5.50886 R8 2.05868 0.00021 0.00000 0.00089 0.00090 2.05958 R9 2.05645 0.00011 0.00000 0.00027 0.00027 2.05672 R10 5.02867 -0.00031 0.00000 -0.00009 -0.00009 5.02858 R11 2.05964 -0.00011 0.00000 -0.00021 -0.00022 2.05943 R12 2.05663 -0.00005 0.00000 0.00008 0.00008 2.05671 R13 2.65793 -0.00009 0.00000 0.00024 0.00024 2.65817 R14 2.06093 -0.00003 0.00000 -0.00019 -0.00019 2.06074 R15 2.65761 0.00001 0.00000 0.00035 0.00034 2.65795 R16 2.05973 -0.00005 0.00000 -0.00028 -0.00028 2.05945 R17 2.05689 -0.00002 0.00000 -0.00021 -0.00021 2.05668 A1 1.96960 -0.00008 0.00000 -0.00353 -0.00355 1.96605 A2 2.06497 0.00005 0.00000 0.00065 0.00063 2.06561 A3 2.06426 -0.00015 0.00000 -0.00356 -0.00358 2.06068 A4 1.17939 -0.00006 0.00000 -0.00187 -0.00186 1.17753 A5 2.05200 0.00000 0.00000 0.00139 0.00138 2.05338 A6 2.09713 -0.00005 0.00000 -0.00162 -0.00163 2.09550 A7 1.16024 -0.00004 0.00000 -0.00216 -0.00216 1.15808 A8 2.05444 0.00004 0.00000 -0.00155 -0.00155 2.05289 A9 2.11868 0.00007 0.00000 0.00031 0.00030 2.11899 A10 1.16245 -0.00005 0.00000 -0.00185 -0.00185 1.16060 A11 2.06695 -0.00024 0.00000 -0.00316 -0.00317 2.06378 A12 2.05952 0.00028 0.00000 0.00214 0.00214 2.06166 A13 1.96729 -0.00009 0.00000 -0.00162 -0.00162 1.96567 A14 1.17681 -0.00037 0.00000 -0.00530 -0.00530 1.17150 A15 1.96864 -0.00009 0.00000 -0.00201 -0.00201 1.96663 A16 2.06416 0.00011 0.00000 0.00201 0.00201 2.06617 A17 2.06354 -0.00012 0.00000 -0.00172 -0.00172 2.06182 A18 1.17805 -0.00007 0.00000 0.00056 0.00056 1.17861 A19 1.15882 0.00010 0.00000 0.00005 0.00005 1.15887 A20 2.11807 0.00008 0.00000 0.00107 0.00107 2.11914 A21 1.16284 -0.00018 0.00000 -0.00256 -0.00256 1.16027 A22 2.05189 -0.00003 0.00000 0.00155 0.00155 2.05344 A23 2.09727 -0.00007 0.00000 -0.00190 -0.00190 2.09537 A24 2.05344 0.00010 0.00000 -0.00007 -0.00007 2.05337 A25 2.06787 -0.00037 0.00000 -0.00526 -0.00527 2.06261 A26 2.06230 -0.00007 0.00000 -0.00052 -0.00052 2.06178 A27 1.96430 0.00028 0.00000 0.00282 0.00281 1.96711 A28 1.17510 -0.00009 0.00000 -0.00118 -0.00118 1.17392 D1 -1.42254 -0.00019 0.00000 -0.00423 -0.00423 -1.42677 D2 2.34418 0.00013 0.00000 0.00673 0.00673 2.35090 D3 -0.38203 -0.00016 0.00000 -0.00763 -0.00763 -0.38966 D4 -3.09623 -0.00014 0.00000 -0.00273 -0.00273 -3.09896 D5 -2.37922 -0.00022 0.00000 -0.00683 -0.00683 -2.38605 D6 -2.86463 0.00015 0.00000 0.00380 0.00380 -2.86083 D7 0.70435 0.00017 0.00000 0.00870 0.00870 0.71305 D8 1.42137 0.00009 0.00000 0.00460 0.00460 1.42597 D9 -0.79991 0.00021 0.00000 0.00451 0.00451 -0.79541 D10 3.09440 0.00015 0.00000 0.00227 0.00227 3.09667 D11 -0.71495 0.00005 0.00000 -0.00241 -0.00241 -0.71736 D12 0.38078 0.00018 0.00000 0.00647 0.00647 0.38725 D13 2.85462 0.00008 0.00000 0.00179 0.00178 2.85640 D14 2.37823 0.00023 0.00000 0.00648 0.00648 2.38471 D15 -1.43112 0.00013 0.00000 0.00180 0.00180 -1.42932 D16 0.67291 -0.00011 0.00000 -0.00336 -0.00337 0.66955 D17 -1.22900 -0.00010 0.00000 -0.00498 -0.00498 -1.23397 D18 -3.13474 -0.00011 0.00000 -0.00337 -0.00337 -3.13811 D19 -1.22967 -0.00007 0.00000 -0.00388 -0.00388 -1.23355 D20 -3.13158 -0.00006 0.00000 -0.00549 -0.00549 -3.13707 D21 1.24586 -0.00007 0.00000 -0.00388 -0.00387 1.24198 D22 -3.13628 -0.00007 0.00000 -0.00103 -0.00103 -3.13731 D23 1.24500 -0.00007 0.00000 -0.00264 -0.00264 1.24236 D24 -0.66075 -0.00008 0.00000 -0.00103 -0.00103 -0.66178 D25 -2.35229 -0.00003 0.00000 -0.00375 -0.00375 -2.35604 D26 1.42373 -0.00007 0.00000 -0.00072 -0.00073 1.42300 D27 0.80459 0.00008 0.00000 -0.00006 -0.00007 0.80452 D28 -1.42317 -0.00016 0.00000 -0.00216 -0.00216 -1.42533 D29 2.34749 0.00003 0.00000 0.00108 0.00109 2.34857 D30 -2.38252 -0.00017 0.00000 -0.00107 -0.00107 -2.38358 D31 -0.38655 -0.00004 0.00000 -0.00019 -0.00019 -0.38673 D32 -3.09805 -0.00008 0.00000 0.00085 0.00085 -3.09719 D33 1.42232 0.00001 0.00000 0.00236 0.00235 1.42468 D34 -2.86489 0.00015 0.00000 0.00324 0.00324 -2.86166 D35 0.70679 0.00011 0.00000 0.00427 0.00427 0.71106 D36 2.38002 0.00018 0.00000 0.00092 0.00091 2.38093 D37 -1.42933 0.00003 0.00000 -0.00264 -0.00263 -1.43197 D38 3.09404 0.00019 0.00000 -0.00002 -0.00002 3.09402 D39 -0.71532 0.00004 0.00000 -0.00357 -0.00357 -0.71888 D40 0.38291 0.00018 0.00000 0.00063 0.00063 0.38354 D41 2.85674 0.00003 0.00000 -0.00292 -0.00292 2.85382 D42 -2.35317 -0.00016 0.00000 -0.00029 -0.00029 -2.35346 D43 1.42085 0.00009 0.00000 0.00407 0.00408 1.42493 Item Value Threshold Converged? Maximum Force 0.000621 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.010536 0.001800 NO RMS Displacement 0.002575 0.001200 NO Predicted change in Energy=-1.403844D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120992 1.238407 -0.054647 2 1 0 0.288527 2.175695 -0.430501 3 1 0 -0.360579 1.281252 1.006151 4 6 0 0.388226 0.032634 -0.570016 5 1 0 0.872853 0.064234 -1.546381 6 6 0 -0.149650 -1.196804 -0.148396 7 1 0 0.237826 -2.110747 -0.598301 8 1 0 -0.387661 -1.317818 0.906712 9 6 0 -1.975869 1.287743 -0.740412 10 1 0 -2.359982 2.205427 -0.295460 11 1 0 -1.733053 1.402415 -1.795126 12 6 0 -2.515504 0.060849 -0.313607 13 1 0 -3.000230 0.033462 0.662851 14 6 0 -2.008857 -1.147526 -0.824938 15 1 0 -2.418296 -2.081191 -0.439812 16 1 0 -1.775241 -1.197571 -1.886740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089716 0.000000 3 H 1.088361 1.812550 0.000000 4 C 1.406697 2.149910 2.145707 0.000000 5 H 2.142821 2.458636 3.085111 1.090482 0.000000 6 C 2.437183 3.412525 2.741939 1.406624 2.142450 7 H 3.411912 4.290025 3.799738 2.148838 2.456147 8 H 2.744013 3.801316 2.601112 2.146264 3.084904 9 C 1.978200 2.451937 2.379009 2.682029 3.203401 10 H 2.450754 2.652116 2.558496 3.514123 4.074400 11 H 2.378005 2.558701 3.121781 2.806603 2.939957 12 C 2.680931 3.514090 2.806215 2.915165 3.605649 13 H 3.202609 4.074372 2.939828 3.605773 4.458972 14 C 3.138481 4.059231 3.459577 2.683985 3.208286 15 H 4.055329 5.044607 4.198932 3.515932 4.081545 16 H 3.468010 4.214107 4.063822 2.815628 2.953032 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088369 1.812466 0.000000 9 C 3.139830 4.058371 3.467617 0.000000 10 H 4.059848 5.046750 4.212900 1.089802 0.000000 11 H 3.460465 4.202269 4.063210 1.088361 1.812971 12 C 2.684445 3.518196 2.813825 1.406641 2.150287 13 H 3.208969 4.083276 2.951430 2.142822 2.458803 14 C 1.979088 2.454943 2.378211 2.436959 3.412614 15 H 2.452309 2.661011 2.553301 3.411132 4.289445 16 H 2.379997 2.558595 3.121412 2.744286 3.801906 11 12 13 14 15 11 H 0.000000 12 C 2.146375 0.000000 13 H 3.085680 1.090495 0.000000 14 C 2.742176 1.406528 2.142678 0.000000 15 H 3.800256 2.147955 2.454846 1.089813 0.000000 16 H 2.601941 2.146242 3.084875 1.088349 1.813258 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 0.943766 1.226565 0.256698 2 1 0 1.293555 2.157905 -0.187974 3 1 0 0.800896 1.303721 1.332879 4 6 0 1.434101 0.013825 -0.260631 5 1 0 1.826734 0.019555 -1.277959 6 6 0 0.968067 -1.210492 0.251670 7 1 0 1.335819 -2.131896 -0.199570 8 1 0 0.830376 -1.297219 1.327805 9 6 0 -0.966563 1.209682 -0.256753 10 1 0 -1.331513 2.134712 0.189117 11 1 0 -0.823894 1.290192 -1.332715 12 6 0 -1.433939 -0.011938 0.260780 13 1 0 -1.826769 -0.013458 1.278062 14 6 0 -0.945731 -1.227184 -0.252203 15 1 0 -1.294686 -2.154557 0.201562 16 1 0 -0.808715 -1.311702 -1.328580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148705 4.0455626 2.4501890 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3787135829 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.000154 0.000418 -0.011747 Ang= -1.35 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.556967605 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0102 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 -0.000282725 0.000076502 -0.000108739 2 1 0.000055820 0.000021048 0.000072005 3 1 0.000102787 0.000028777 0.000050900 4 6 -0.000329136 0.000060313 -0.000020174 5 1 0.000000025 0.000040784 -0.000040662 6 6 -0.000312022 -0.000173943 -0.000101289 7 1 -0.000128888 -0.000017544 0.000115550 8 1 0.000091543 0.000052175 0.000058042 9 6 0.000598255 0.000187298 0.000330915 10 1 -0.000127981 -0.000038371 -0.000172685 11 1 -0.000224617 0.000007948 -0.000060774 12 6 0.000257117 0.000157111 -0.000101202 13 1 0.000074549 0.000024596 0.000048218 14 6 0.000206466 -0.000329664 0.000260311 15 1 0.000015458 -0.000095506 -0.000316810 16 1 0.000003350 -0.000001525 -0.000013607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598255 RMS 0.000174496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000476805 RMS 0.000101008 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04292 0.00883 0.01031 0.01248 0.01283 Eigenvalues --- 0.01725 0.01757 0.01996 0.02554 0.02626 Eigenvalues --- 0.02961 0.03335 0.03500 0.04172 0.05183 Eigenvalues --- 0.05621 0.06938 0.07987 0.08860 0.09077 Eigenvalues --- 0.09361 0.09933 0.10161 0.10712 0.11067 Eigenvalues --- 0.11265 0.11942 0.12669 0.32782 0.32928 Eigenvalues --- 0.33272 0.34322 0.34921 0.35017 0.36084 Eigenvalues --- 0.36266 0.36284 0.36418 0.40674 0.41886 Eigenvalues --- 0.46898 0.51390 Eigenvectors required to have negative eigenvalues: R10 R4 D2 D42 D29 1 -0.43297 0.24155 -0.19150 -0.19035 -0.16838 D25 D40 D3 D4 D38 1 -0.16778 0.16642 0.15682 0.15631 0.15540 RFO step: Lambda0=1.045545277D-08 Lambda=-1.98566485D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00403643 RMS(Int)= 0.00001630 Iteration 2 RMS(Cart)= 0.00001400 RMS(Int)= 0.00000781 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00005 0.00000 0.00014 0.00014 2.05940 R2 2.05670 0.00003 0.00000 0.00039 0.00039 2.05709 R3 2.65827 0.00012 0.00000 0.00038 0.00038 2.65865 R4 5.01177 -0.00010 0.00000 -0.00191 -0.00190 5.00987 R5 2.06071 0.00004 0.00000 0.00008 0.00008 2.06079 R6 2.65813 0.00020 0.00000 0.00149 0.00149 2.65962 R7 5.50886 -0.00048 0.00000 -0.00712 -0.00712 5.50174 R8 2.05958 0.00005 0.00000 -0.00011 -0.00011 2.05947 R9 2.05672 0.00003 0.00000 0.00029 0.00029 2.05701 R10 5.02858 -0.00022 0.00000 -0.00280 -0.00280 5.02578 R11 2.05943 -0.00001 0.00000 -0.00023 -0.00023 2.05919 R12 2.05671 0.00001 0.00000 0.00022 0.00022 2.05692 R13 2.65817 0.00016 0.00000 0.00059 0.00060 2.65876 R14 2.06074 0.00001 0.00000 -0.00004 -0.00004 2.06070 R15 2.65795 0.00035 0.00000 0.00246 0.00246 2.66041 R16 2.05945 0.00003 0.00000 0.00070 0.00071 2.06015 R17 2.05668 0.00001 0.00000 0.00030 0.00030 2.05698 A1 1.96605 -0.00004 0.00000 -0.00287 -0.00288 1.96317 A2 2.06561 -0.00002 0.00000 -0.00042 -0.00042 2.06518 A3 2.06068 0.00001 0.00000 -0.00066 -0.00067 2.06001 A4 1.17753 -0.00012 0.00000 -0.00453 -0.00453 1.17299 A5 2.05338 -0.00005 0.00000 0.00061 0.00061 2.05399 A6 2.09550 0.00003 0.00000 -0.00151 -0.00153 2.09397 A7 1.15808 0.00006 0.00000 -0.00044 -0.00043 1.15765 A8 2.05289 0.00002 0.00000 -0.00219 -0.00220 2.05070 A9 2.11899 0.00000 0.00000 -0.00204 -0.00205 2.11694 A10 1.16060 -0.00004 0.00000 -0.00397 -0.00398 1.15661 A11 2.06378 -0.00002 0.00000 -0.00315 -0.00317 2.06062 A12 2.06166 -0.00008 0.00000 -0.00221 -0.00222 2.05943 A13 1.96567 0.00003 0.00000 -0.00106 -0.00109 1.96458 A14 1.17150 0.00007 0.00000 -0.00101 -0.00101 1.17049 A15 1.96663 -0.00001 0.00000 -0.00184 -0.00187 1.96476 A16 2.06617 -0.00005 0.00000 -0.00162 -0.00164 2.06454 A17 2.06182 -0.00008 0.00000 -0.00324 -0.00326 2.05856 A18 1.17861 -0.00008 0.00000 -0.00274 -0.00274 1.17587 A19 1.15887 -0.00003 0.00000 -0.00089 -0.00090 1.15797 A20 2.11914 0.00000 0.00000 0.00032 0.00032 2.11946 A21 1.16027 0.00012 0.00000 0.00018 0.00018 1.16045 A22 2.05344 -0.00004 0.00000 0.00204 0.00204 2.05548 A23 2.09537 0.00011 0.00000 0.00015 0.00014 2.09551 A24 2.05337 -0.00005 0.00000 -0.00257 -0.00257 2.05081 A25 2.06261 0.00012 0.00000 0.00035 0.00035 2.06296 A26 2.06178 -0.00002 0.00000 -0.00104 -0.00105 2.06074 A27 1.96711 -0.00012 0.00000 -0.00344 -0.00345 1.96366 A28 1.17392 -0.00012 0.00000 -0.00307 -0.00308 1.17084 D1 -1.42677 -0.00007 0.00000 0.00081 0.00083 -1.42594 D2 2.35090 0.00000 0.00000 0.00685 0.00686 2.35776 D3 -0.38966 -0.00004 0.00000 -0.00778 -0.00778 -0.39743 D4 -3.09896 -0.00006 0.00000 0.00050 0.00051 -3.09846 D5 -2.38605 -0.00008 0.00000 -0.00510 -0.00510 -2.39115 D6 -2.86083 0.00006 0.00000 -0.00062 -0.00063 -2.86145 D7 0.71305 0.00004 0.00000 0.00766 0.00766 0.72071 D8 1.42597 0.00002 0.00000 0.00205 0.00205 1.42802 D9 -0.79541 0.00000 0.00000 0.00035 0.00036 -0.79505 D10 3.09667 0.00008 0.00000 0.00330 0.00330 3.09998 D11 -0.71736 -0.00001 0.00000 -0.00694 -0.00694 -0.72429 D12 0.38725 0.00007 0.00000 0.01090 0.01089 0.39814 D13 2.85640 -0.00002 0.00000 0.00066 0.00066 2.85706 D14 2.38471 0.00006 0.00000 0.00757 0.00757 2.39228 D15 -1.42932 -0.00003 0.00000 -0.00268 -0.00267 -1.43199 D16 0.66955 -0.00007 0.00000 -0.00586 -0.00585 0.66369 D17 -1.23397 0.00000 0.00000 -0.00777 -0.00777 -1.24175 D18 -3.13811 0.00000 0.00000 -0.00471 -0.00471 3.14037 D19 -1.23355 -0.00004 0.00000 -0.00689 -0.00689 -1.24044 D20 -3.13707 0.00002 0.00000 -0.00881 -0.00881 3.13731 D21 1.24198 0.00002 0.00000 -0.00574 -0.00574 1.23624 D22 -3.13731 -0.00005 0.00000 -0.00281 -0.00281 -3.14011 D23 1.24236 0.00001 0.00000 -0.00473 -0.00473 1.23763 D24 -0.66178 0.00001 0.00000 -0.00167 -0.00166 -0.66344 D25 -2.35604 0.00001 0.00000 -0.00328 -0.00326 -2.35931 D26 1.42300 0.00013 0.00000 0.00679 0.00680 1.42980 D27 0.80452 -0.00011 0.00000 -0.00630 -0.00630 0.79822 D28 -1.42533 -0.00014 0.00000 -0.00593 -0.00593 -1.43126 D29 2.34857 0.00010 0.00000 0.00511 0.00510 2.35368 D30 -2.38358 -0.00012 0.00000 -0.00238 -0.00237 -2.38596 D31 -0.38673 -0.00012 0.00000 -0.00284 -0.00284 -0.38957 D32 -3.09719 -0.00014 0.00000 -0.00126 -0.00125 -3.09844 D33 1.42468 0.00010 0.00000 0.00871 0.00871 1.43338 D34 -2.86166 0.00011 0.00000 0.00825 0.00824 -2.85341 D35 0.71106 0.00008 0.00000 0.00983 0.00983 0.72090 D36 2.38093 0.00017 0.00000 0.00621 0.00621 2.38714 D37 -1.43197 0.00008 0.00000 -0.00140 -0.00140 -1.43336 D38 3.09402 0.00014 0.00000 0.00468 0.00468 3.09869 D39 -0.71888 0.00005 0.00000 -0.00293 -0.00293 -0.72181 D40 0.38354 0.00011 0.00000 0.00516 0.00516 0.38869 D41 2.85382 0.00002 0.00000 -0.00245 -0.00245 2.85137 D42 -2.35346 0.00006 0.00000 0.00075 0.00076 -2.35270 D43 1.42493 0.00010 0.00000 0.00718 0.00718 1.43211 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.013480 0.001800 NO RMS Displacement 0.004041 0.001200 NO Predicted change in Energy=-9.945497D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122654 1.239618 -0.057904 2 1 0 0.289737 2.175792 -0.433608 3 1 0 -0.360295 1.285671 1.003408 4 6 0 0.387718 0.032437 -0.569368 5 1 0 0.870198 0.060124 -1.546961 6 6 0 -0.155296 -1.195486 -0.147292 7 1 0 0.236554 -2.109608 -0.592884 8 1 0 -0.391734 -1.313636 0.908653 9 6 0 -1.971315 1.287778 -0.736803 10 1 0 -2.357352 2.203789 -0.290373 11 1 0 -1.737028 1.404405 -1.793347 12 6 0 -2.512234 0.060055 -0.312979 13 1 0 -2.997208 0.028460 0.663208 14 6 0 -2.005313 -1.148793 -0.826494 15 1 0 -2.418838 -2.083376 -0.446945 16 1 0 -1.773421 -1.196770 -1.888933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089790 0.000000 3 H 1.088566 1.811042 0.000000 4 C 1.406898 2.149884 2.145633 0.000000 5 H 2.143421 2.460191 3.085524 1.090524 0.000000 6 C 2.436963 3.412557 2.742676 1.407411 2.141791 7 H 3.410653 4.288689 3.798986 2.147501 2.453468 8 H 2.743309 3.800286 2.601223 2.145694 3.083785 9 C 1.969967 2.448031 2.371439 2.677491 3.199639 10 H 2.444901 2.651109 2.550499 3.511128 4.073253 11 H 2.375946 2.559630 3.119508 2.809799 2.943709 12 C 2.677037 3.513110 2.804613 2.911395 3.600495 13 H 3.201557 4.076524 2.941025 3.602359 4.454513 14 C 3.136820 4.058877 3.461393 2.681048 3.201425 15 H 4.057845 5.047482 4.206138 3.516875 4.077056 16 H 3.466076 4.212928 4.065104 2.814733 2.947109 6 7 8 9 10 6 C 0.000000 7 H 1.089825 0.000000 8 H 1.088523 1.811886 0.000000 9 C 3.132419 4.054335 3.459763 0.000000 10 H 4.052726 5.042346 4.203997 1.089679 0.000000 11 H 3.459885 4.205285 4.061818 1.088475 1.811836 12 C 2.675629 3.513064 2.806409 1.406956 2.149441 13 H 3.198659 4.075085 2.941082 2.144381 2.459835 14 C 1.971309 2.450246 2.375194 2.438458 3.413380 15 H 2.449850 2.659529 2.557205 3.413060 4.290464 16 H 2.377318 2.559886 3.122371 2.745823 3.802653 11 12 13 14 15 11 H 0.000000 12 C 2.144694 0.000000 13 H 3.084792 1.090477 0.000000 14 C 2.743282 1.407828 2.142193 0.000000 15 H 3.800300 2.149643 2.454955 1.090186 0.000000 16 H 2.603184 2.146878 3.084196 1.088509 1.811619 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 0.997403 1.182520 0.253431 2 1 0 1.393202 2.095214 -0.191511 3 1 0 0.859877 1.269844 1.329739 4 6 0 1.432453 -0.053240 -0.259396 5 1 0 1.823024 -0.070093 -1.277440 6 6 0 0.904677 -1.252678 0.254030 7 1 0 1.234080 -2.190521 -0.192805 8 1 0 0.764348 -1.329625 1.330724 9 6 0 -0.904627 1.253277 -0.254551 10 1 0 -1.228125 2.192893 0.192518 11 1 0 -0.766528 1.328734 -1.331590 12 6 0 -1.430152 0.054045 0.260416 13 1 0 -1.823419 0.067008 1.277427 14 6 0 -0.998763 -1.183363 -0.254078 15 1 0 -1.395302 -2.094312 0.194738 16 1 0 -0.867105 -1.272507 -1.330912 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5141275 4.0631593 2.4559199 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5419036745 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999728 0.000205 0.000241 0.023323 Ang= 2.67 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.556952983 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0102 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 -0.000375308 0.000331334 0.000250224 2 1 -0.000024374 0.000032690 -0.000100735 3 1 0.000259129 -0.000063601 0.000052188 4 6 -0.000444862 -0.000327285 -0.000377104 5 1 0.000169914 0.000187278 0.000055204 6 6 0.000287292 -0.000133157 0.000080434 7 1 -0.000249519 -0.000201767 0.000075868 8 1 0.000002003 -0.000042396 -0.000012605 9 6 0.000050217 -0.000038910 -0.000107189 10 1 -0.000140694 0.000071550 -0.000055616 11 1 0.000098836 0.000069794 -0.000005990 12 6 -0.000283215 -0.000651044 -0.000200127 13 1 0.000114291 0.000249579 0.000104925 14 6 0.000259266 0.000267901 0.000342510 15 1 0.000173865 0.000157775 -0.000080307 16 1 0.000103161 0.000090257 -0.000021681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651044 RMS 0.000211957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353244 RMS 0.000124252 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04290 0.00441 0.01033 0.01214 0.01279 Eigenvalues --- 0.01678 0.01863 0.02004 0.02606 0.02630 Eigenvalues --- 0.02977 0.03326 0.03588 0.04410 0.05232 Eigenvalues --- 0.05622 0.07014 0.07984 0.08859 0.09070 Eigenvalues --- 0.09410 0.09998 0.10097 0.10550 0.11143 Eigenvalues --- 0.11240 0.12053 0.12707 0.32786 0.32946 Eigenvalues --- 0.33289 0.34312 0.34921 0.35023 0.36086 Eigenvalues --- 0.36267 0.36284 0.36425 0.40791 0.41898 Eigenvalues --- 0.46972 0.51353 Eigenvectors required to have negative eigenvalues: R10 R4 D42 D2 D40 1 0.43517 -0.24689 0.19320 0.18832 -0.17254 D25 D29 D38 D4 D3 1 0.16671 0.16329 -0.15913 -0.15359 -0.15320 RFO step: Lambda0=6.113268394D-08 Lambda=-2.13218176D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00641530 RMS(Int)= 0.00003318 Iteration 2 RMS(Cart)= 0.00002798 RMS(Int)= 0.00001049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 0.00009 0.00000 0.00018 0.00017 2.05958 R2 2.05709 0.00000 0.00000 0.00021 0.00021 2.05730 R3 2.65865 0.00035 0.00000 0.00197 0.00197 2.66063 R4 5.00987 -0.00001 0.00000 -0.00644 -0.00643 5.00344 R5 2.06079 0.00003 0.00000 0.00009 0.00009 2.06088 R6 2.65962 0.00019 0.00000 0.00149 0.00149 2.66111 R7 5.50174 -0.00012 0.00000 -0.00199 -0.00200 5.49974 R8 2.05947 0.00003 0.00000 0.00116 0.00116 2.06063 R9 2.05701 -0.00001 0.00000 0.00034 0.00034 2.05735 R10 5.02578 -0.00024 0.00000 -0.01406 -0.01406 5.01172 R11 2.05919 0.00009 0.00000 0.00011 0.00010 2.05930 R12 2.05692 0.00003 0.00000 0.00033 0.00033 2.05725 R13 2.65876 0.00014 0.00000 0.00129 0.00130 2.66006 R14 2.06070 0.00004 0.00000 0.00002 0.00002 2.06072 R15 2.66041 -0.00035 0.00000 -0.00059 -0.00060 2.65981 R16 2.06015 -0.00004 0.00000 -0.00088 -0.00087 2.05928 R17 2.05698 0.00004 0.00000 0.00014 0.00014 2.05712 A1 1.96317 0.00007 0.00000 -0.00145 -0.00149 1.96168 A2 2.06518 0.00000 0.00000 -0.00195 -0.00197 2.06321 A3 2.06001 -0.00015 0.00000 -0.00467 -0.00470 2.05531 A4 1.17299 0.00010 0.00000 -0.00017 -0.00017 1.17282 A5 2.05399 -0.00002 0.00000 0.00143 0.00143 2.05542 A6 2.09397 0.00008 0.00000 -0.00154 -0.00155 2.09242 A7 1.15765 -0.00009 0.00000 -0.00288 -0.00288 1.15476 A8 2.05070 -0.00001 0.00000 -0.00135 -0.00135 2.04935 A9 2.11694 0.00001 0.00000 -0.00223 -0.00223 2.11471 A10 1.15661 0.00022 0.00000 0.00118 0.00117 1.15778 A11 2.06062 0.00025 0.00000 0.00459 0.00460 2.06522 A12 2.05943 0.00003 0.00000 -0.00164 -0.00164 2.05779 A13 1.96458 -0.00019 0.00000 -0.00518 -0.00518 1.95940 A14 1.17049 -0.00020 0.00000 -0.00153 -0.00156 1.16893 A15 1.96476 -0.00007 0.00000 -0.00316 -0.00316 1.96160 A16 2.06454 -0.00005 0.00000 0.00007 0.00007 2.06461 A17 2.05856 0.00015 0.00000 0.00051 0.00050 2.05905 A18 1.17587 -0.00015 0.00000 -0.00485 -0.00486 1.17101 A19 1.15797 0.00012 0.00000 0.00036 0.00036 1.15833 A20 2.11946 0.00003 0.00000 0.00026 0.00026 2.11972 A21 1.16045 -0.00028 0.00000 -0.00739 -0.00741 1.15304 A22 2.05548 -0.00008 0.00000 0.00022 0.00023 2.05571 A23 2.09551 -0.00013 0.00000 -0.00427 -0.00429 2.09122 A24 2.05081 0.00017 0.00000 0.00133 0.00132 2.05213 A25 2.06296 -0.00023 0.00000 -0.00243 -0.00243 2.06053 A26 2.06074 -0.00006 0.00000 -0.00202 -0.00202 2.05872 A27 1.96366 0.00019 0.00000 0.00078 0.00076 1.96442 A28 1.17084 0.00024 0.00000 0.00609 0.00610 1.17694 D1 -1.42594 -0.00020 0.00000 -0.00753 -0.00754 -1.43348 D2 2.35776 -0.00003 0.00000 0.00579 0.00579 2.36354 D3 -0.39743 0.00005 0.00000 -0.00381 -0.00381 -0.40124 D4 -3.09846 -0.00009 0.00000 0.00008 0.00009 -3.09837 D5 -2.39115 0.00007 0.00000 0.00021 0.00022 -2.39093 D6 -2.86145 0.00015 0.00000 0.00901 0.00899 -2.85246 D7 0.72071 0.00001 0.00000 0.01289 0.01289 0.73360 D8 1.42802 0.00016 0.00000 0.01303 0.01302 1.44104 D9 -0.79505 -0.00003 0.00000 -0.00097 -0.00096 -0.79600 D10 3.09998 0.00004 0.00000 0.00583 0.00582 3.10579 D11 -0.72429 0.00011 0.00000 0.00052 0.00051 -0.72378 D12 0.39814 -0.00009 0.00000 0.00902 0.00901 0.40716 D13 2.85706 -0.00003 0.00000 0.00371 0.00371 2.86077 D14 2.39228 0.00000 0.00000 0.00722 0.00721 2.39949 D15 -1.43199 0.00007 0.00000 0.00191 0.00191 -1.43008 D16 0.66369 0.00001 0.00000 -0.00630 -0.00630 0.65740 D17 -1.24175 0.00006 0.00000 -0.00668 -0.00668 -1.24843 D18 3.14037 0.00000 0.00000 -0.00454 -0.00452 3.13585 D19 -1.24044 0.00009 0.00000 -0.00717 -0.00717 -1.24761 D20 3.13731 0.00013 0.00000 -0.00755 -0.00755 3.12976 D21 1.23624 0.00007 0.00000 -0.00540 -0.00539 1.23085 D22 -3.14011 -0.00001 0.00000 -0.00671 -0.00671 3.13636 D23 1.23763 0.00003 0.00000 -0.00709 -0.00709 1.23054 D24 -0.66344 -0.00002 0.00000 -0.00494 -0.00493 -0.66837 D25 -2.35931 0.00021 0.00000 0.00324 0.00325 -2.35606 D26 1.42980 0.00008 0.00000 0.00722 0.00721 1.43702 D27 0.79822 -0.00007 0.00000 -0.01060 -0.01060 0.78762 D28 -1.43126 0.00006 0.00000 0.00332 0.00334 -1.42792 D29 2.35368 -0.00004 0.00000 0.00690 0.00691 2.36059 D30 -2.38596 -0.00011 0.00000 -0.00425 -0.00425 -2.39021 D31 -0.38957 -0.00002 0.00000 -0.00387 -0.00386 -0.39343 D32 -3.09844 0.00005 0.00000 0.00261 0.00262 -3.09583 D33 1.43338 -0.00013 0.00000 0.00087 0.00087 1.43425 D34 -2.85341 -0.00003 0.00000 0.00125 0.00125 -2.85216 D35 0.72090 0.00003 0.00000 0.00773 0.00773 0.72863 D36 2.38714 0.00005 0.00000 0.00498 0.00498 2.39213 D37 -1.43336 -0.00002 0.00000 -0.00028 -0.00027 -1.43363 D38 3.09869 0.00005 0.00000 0.00104 0.00105 3.09974 D39 -0.72181 -0.00003 0.00000 -0.00422 -0.00421 -0.72602 D40 0.38869 0.00017 0.00000 0.00777 0.00777 0.39647 D41 2.85137 0.00009 0.00000 0.00251 0.00252 2.85389 D42 -2.35270 -0.00024 0.00000 -0.00146 -0.00143 -2.35413 D43 1.43211 -0.00009 0.00000 0.00448 0.00450 1.43661 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.023440 0.001800 NO RMS Displacement 0.006421 0.001200 NO Predicted change in Energy=-1.066274D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128215 1.237899 -0.062389 2 1 0 0.283630 2.172998 -0.441613 3 1 0 -0.353226 1.285098 1.001733 4 6 0 0.385213 0.029656 -0.571156 5 1 0 0.864923 0.053740 -1.550261 6 6 0 -0.157063 -1.197997 -0.144743 7 1 0 0.236649 -2.116791 -0.580480 8 1 0 -0.393571 -1.310911 0.911945 9 6 0 -1.971554 1.289211 -0.732961 10 1 0 -2.359304 2.204225 -0.285836 11 1 0 -1.738429 1.410363 -1.789431 12 6 0 -2.513506 0.059788 -0.313117 13 1 0 -2.998235 0.024843 0.663088 14 6 0 -1.998564 -1.144526 -0.828437 15 1 0 -2.412180 -2.080638 -0.454114 16 1 0 -1.765051 -1.186499 -1.890849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089880 0.000000 3 H 1.088675 1.810304 0.000000 4 C 1.407942 2.149655 2.143689 0.000000 5 H 2.145301 2.461353 3.084283 1.090573 0.000000 6 C 2.437458 3.412617 2.742015 1.408199 2.141678 7 H 3.414013 4.292293 3.797920 2.151602 2.458944 8 H 2.741564 3.798466 2.597875 2.145510 3.083592 9 C 1.962192 2.439635 2.372376 2.677127 3.199996 10 H 2.441612 2.647705 2.554795 3.513193 4.076640 11 H 2.367531 2.546949 3.118505 2.810765 2.945347 12 C 2.672157 3.508011 2.810165 2.910338 3.597826 13 H 3.199192 4.074993 2.949405 3.601541 4.452386 14 C 3.124256 4.045245 3.458284 2.669698 3.186915 15 H 4.047545 5.035967 4.205586 3.506058 4.061590 16 H 3.449666 4.193280 4.058210 2.800760 2.927620 6 7 8 9 10 6 C 0.000000 7 H 1.090440 0.000000 8 H 1.088704 1.809407 0.000000 9 C 3.134419 4.062051 3.457800 0.000000 10 H 4.055229 5.049452 4.201781 1.089734 0.000000 11 H 3.465438 4.219397 4.063423 1.088648 1.810111 12 C 2.676415 3.517433 2.806014 1.407644 2.150147 13 H 3.196902 4.074007 2.937761 2.145146 2.461381 14 C 1.965050 2.450094 2.373313 2.435759 3.411551 15 H 2.441376 2.652088 2.556047 3.409954 4.288492 16 H 2.373740 2.566966 3.122833 2.740891 3.798185 11 12 13 14 15 11 H 0.000000 12 C 2.145764 0.000000 13 H 3.085713 1.090485 0.000000 14 C 2.742014 1.407513 2.142758 0.000000 15 H 3.797907 2.147456 2.454517 1.089725 0.000000 16 H 2.598978 2.145379 3.083939 1.088581 1.811757 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 0.819190 1.306409 0.251325 2 1 0 1.084678 2.264130 -0.196028 3 1 0 0.682922 1.375638 1.329217 4 6 0 1.424409 0.142447 -0.259758 5 1 0 1.811687 0.176647 -1.278677 6 6 0 1.068127 -1.118298 0.256582 7 1 0 1.527389 -2.005245 -0.180984 8 1 0 0.938548 -1.209626 1.333681 9 6 0 -1.068483 1.118362 -0.250200 10 1 0 -1.520420 2.002745 0.198288 11 1 0 -0.943194 1.217493 -1.327061 12 6 0 -1.424804 -0.144399 0.259635 13 1 0 -1.816028 -0.190077 1.276500 14 6 0 -0.819112 -1.304584 -0.258245 15 1 0 -1.086656 -2.263731 0.184426 16 1 0 -0.674894 -1.367586 -1.335390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5173659 4.0763783 2.4617717 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7025506015 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997602 -0.000482 0.000278 -0.069215 Ang= -7.94 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556881158 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0102 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 0.000328533 0.000154730 0.000384086 2 1 0.000080957 0.000014561 -0.000043579 3 1 -0.000257831 0.000074941 -0.000042993 4 6 -0.000097143 -0.000654720 -0.000356282 5 1 0.000190649 0.000321663 0.000071261 6 6 0.000151687 0.000472412 0.000306400 7 1 -0.000432514 0.000374569 -0.000370393 8 1 -0.000073372 0.000064279 0.000044900 9 6 0.000679081 0.000156823 -0.000009350 10 1 -0.000097814 0.000088972 0.000112090 11 1 -0.000176710 -0.000077001 -0.000075919 12 6 0.000010555 -0.000313824 -0.000056175 13 1 0.000030256 0.000199679 0.000020540 14 6 -0.000430865 -0.000515551 0.000155134 15 1 -0.000024317 -0.000267482 -0.000202822 16 1 0.000118848 -0.000094050 0.000063102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679081 RMS 0.000258424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000618431 RMS 0.000218940 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 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 --- -0.04263 -0.00612 0.01029 0.01236 0.01347 Eigenvalues --- 0.01717 0.01929 0.02136 0.02606 0.02634 Eigenvalues --- 0.02998 0.03319 0.03589 0.04468 0.05241 Eigenvalues --- 0.05631 0.06951 0.08033 0.08888 0.09077 Eigenvalues --- 0.09418 0.10000 0.10316 0.10591 0.11125 Eigenvalues --- 0.11905 0.12216 0.13610 0.32794 0.32967 Eigenvalues --- 0.33319 0.34307 0.34921 0.35027 0.36086 Eigenvalues --- 0.36268 0.36295 0.36428 0.40837 0.41976 Eigenvalues --- 0.47063 0.51347 Eigenvectors required to have negative eigenvalues: R10 R4 D2 D42 D40 1 -0.42384 0.25884 -0.19423 -0.19250 0.16902 D25 D29 D38 D3 D4 1 -0.16876 -0.16498 0.16017 0.15703 0.15298 RFO step: Lambda0=2.264018476D-07 Lambda=-6.12772562D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.726 Iteration 1 RMS(Cart)= 0.07239735 RMS(Int)= 0.00349965 Iteration 2 RMS(Cart)= 0.00302062 RMS(Int)= 0.00112071 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00112070 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 -0.00004 0.00000 0.00023 -0.00060 2.05897 R2 2.05730 0.00000 0.00000 0.00325 0.00325 2.06055 R3 2.66063 0.00016 0.00000 0.01748 0.01833 2.67896 R4 5.00344 -0.00001 0.00000 -0.13415 -0.13324 4.87020 R5 2.06088 0.00003 0.00000 0.00039 0.00039 2.06127 R6 2.66111 -0.00046 0.00000 0.00728 0.00679 2.66790 R7 5.49974 -0.00002 0.00000 -0.00699 -0.00737 5.49238 R8 2.06063 -0.00006 0.00000 -0.00080 -0.00009 2.06054 R9 2.05735 0.00006 0.00000 0.00233 0.00233 2.05968 R10 5.01172 -0.00008 0.00000 -0.19276 -0.19309 4.81863 R11 2.05930 0.00026 0.00000 0.00388 0.00287 2.06217 R12 2.05725 0.00003 0.00000 0.00313 0.00313 2.06038 R13 2.66006 0.00038 0.00000 0.01856 0.01925 2.67932 R14 2.06072 0.00000 0.00000 -0.00009 -0.00009 2.06063 R15 2.65981 0.00036 0.00000 0.01942 0.01867 2.67848 R16 2.05928 -0.00005 0.00000 0.00516 0.00553 2.06481 R17 2.05712 -0.00004 0.00000 0.00314 0.00314 2.06026 A1 1.96168 -0.00007 0.00000 -0.04321 -0.04516 1.91652 A2 2.06321 -0.00005 0.00000 -0.00066 -0.00156 2.06165 A3 2.05531 0.00024 0.00000 -0.02854 -0.03192 2.02340 A4 1.17282 -0.00036 0.00000 -0.05760 -0.05844 1.11438 A5 2.05542 -0.00011 0.00000 0.00866 0.00881 2.06423 A6 2.09242 -0.00016 0.00000 -0.05310 -0.05550 2.03692 A7 1.15476 0.00038 0.00000 0.00408 0.00378 1.15854 A8 2.04935 0.00027 0.00000 0.00559 0.00291 2.05226 A9 2.11471 0.00009 0.00000 -0.01285 -0.01332 2.10139 A10 1.15778 -0.00054 0.00000 -0.08719 -0.08860 1.06918 A11 2.06522 -0.00038 0.00000 -0.02659 -0.02703 2.03819 A12 2.05779 -0.00001 0.00000 -0.00882 -0.00850 2.04930 A13 1.95940 0.00035 0.00000 -0.00005 -0.00141 1.95799 A14 1.16893 0.00062 0.00000 0.06536 0.06559 1.23451 A15 1.96160 0.00013 0.00000 -0.01878 -0.02007 1.94153 A16 2.06461 -0.00009 0.00000 -0.00623 -0.00598 2.05863 A17 2.05905 -0.00018 0.00000 -0.02022 -0.02175 2.03731 A18 1.17101 0.00026 0.00000 0.01550 0.01554 1.18654 A19 1.15833 -0.00041 0.00000 -0.04748 -0.04780 1.11053 A20 2.11972 -0.00002 0.00000 0.00720 0.00699 2.12672 A21 1.15304 0.00058 0.00000 -0.01483 -0.01526 1.13778 A22 2.05571 0.00001 0.00000 0.01720 0.01763 2.07334 A23 2.09122 0.00019 0.00000 -0.03136 -0.03327 2.05795 A24 2.05213 -0.00017 0.00000 -0.01092 -0.01159 2.04053 A25 2.06053 0.00041 0.00000 0.01412 0.01366 2.07419 A26 2.05872 0.00007 0.00000 -0.02363 -0.02486 2.03386 A27 1.96442 -0.00033 0.00000 -0.04874 -0.05021 1.91421 A28 1.17694 -0.00060 0.00000 -0.04107 -0.04312 1.13382 D1 -1.43348 0.00008 0.00000 -0.02445 -0.02176 -1.45524 D2 2.36354 -0.00018 0.00000 0.08850 0.09045 2.45400 D3 -0.40124 0.00014 0.00000 -0.06493 -0.06403 -0.46527 D4 -3.09837 0.00008 0.00000 0.02800 0.02867 -3.06970 D5 -2.39093 -0.00014 0.00000 -0.04944 -0.04788 -2.43881 D6 -2.85246 -0.00001 0.00000 0.05872 0.05880 -2.79366 D7 0.73360 -0.00007 0.00000 0.15165 0.15151 0.88511 D8 1.44104 -0.00029 0.00000 0.07420 0.07496 1.51600 D9 -0.79600 -0.00005 0.00000 -0.00225 -0.00092 -0.79692 D10 3.10579 -0.00013 0.00000 -0.00324 -0.00227 3.10352 D11 -0.72378 -0.00005 0.00000 -0.05611 -0.05462 -0.77840 D12 0.40716 -0.00009 0.00000 0.08854 0.08818 0.49533 D13 2.86077 -0.00002 0.00000 0.03566 0.03583 2.89660 D14 2.39949 -0.00026 0.00000 0.03990 0.03990 2.43939 D15 -1.43008 -0.00018 0.00000 -0.01298 -0.01245 -1.44253 D16 0.65740 0.00001 0.00000 -0.08585 -0.08512 0.57227 D17 -1.24843 0.00020 0.00000 -0.08115 -0.08099 -1.32941 D18 3.13585 0.00011 0.00000 -0.05881 -0.05744 3.07841 D19 -1.24761 -0.00001 0.00000 -0.10150 -0.10080 -1.34841 D20 3.12976 0.00018 0.00000 -0.09680 -0.09667 3.03309 D21 1.23085 0.00009 0.00000 -0.07447 -0.07312 1.15773 D22 3.13636 -0.00005 0.00000 -0.06880 -0.06721 3.06915 D23 1.23054 0.00014 0.00000 -0.06411 -0.06308 1.16747 D24 -0.66837 0.00005 0.00000 -0.04177 -0.03953 -0.70789 D25 -2.35606 -0.00030 0.00000 -0.01127 -0.00843 -2.36449 D26 1.43702 -0.00025 0.00000 0.04133 0.04326 1.48028 D27 0.78762 0.00005 0.00000 -0.11356 -0.11227 0.67535 D28 -1.42792 -0.00007 0.00000 0.01583 0.01662 -1.41130 D29 2.36059 0.00018 0.00000 0.08794 0.08861 2.44919 D30 -2.39021 0.00007 0.00000 0.00325 0.00403 -2.38617 D31 -0.39343 -0.00011 0.00000 -0.01062 -0.01082 -0.40425 D32 -3.09583 -0.00012 0.00000 0.05365 0.05399 -3.04184 D33 1.43425 0.00023 0.00000 0.07846 0.07887 1.51313 D34 -2.85216 0.00004 0.00000 0.06459 0.06402 -2.78814 D35 0.72863 0.00003 0.00000 0.12886 0.12883 0.85746 D36 2.39213 0.00016 0.00000 0.12352 0.12273 2.51486 D37 -1.43363 0.00026 0.00000 0.01795 0.01795 -1.41569 D38 3.09974 -0.00002 0.00000 0.06078 0.06085 -3.12260 D39 -0.72602 0.00009 0.00000 -0.04479 -0.04393 -0.76996 D40 0.39647 -0.00007 0.00000 0.11798 0.11708 0.51355 D41 2.85389 0.00003 0.00000 0.01241 0.01230 2.86619 D42 -2.35413 0.00027 0.00000 -0.01922 -0.01782 -2.37194 D43 1.43661 0.00005 0.00000 0.07317 0.07299 1.50960 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.235691 0.001800 NO RMS Displacement 0.072941 0.001200 NO Predicted change in Energy=-1.032091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146855 1.263964 -0.115567 2 1 0 0.278173 2.188455 -0.505196 3 1 0 -0.286366 1.347037 0.962673 4 6 0 0.387845 0.035407 -0.578663 5 1 0 0.848616 0.012356 -1.567075 6 6 0 -0.243124 -1.142802 -0.123854 7 1 0 0.143851 -2.087036 -0.508074 8 1 0 -0.493568 -1.201180 0.935309 9 6 0 -1.916397 1.251016 -0.676452 10 1 0 -2.279593 2.158224 -0.190765 11 1 0 -1.749291 1.413018 -1.741625 12 6 0 -2.505517 0.016350 -0.303908 13 1 0 -2.990613 -0.061582 0.669570 14 6 0 -1.951297 -1.172252 -0.841553 15 1 0 -2.404694 -2.131051 -0.578837 16 1 0 -1.709650 -1.159464 -1.904603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089561 0.000000 3 H 1.090397 1.783628 0.000000 4 C 1.417644 2.157091 2.133226 0.000000 5 H 2.159713 2.487649 3.077204 1.090779 0.000000 6 C 2.408705 3.393294 2.716931 1.411790 2.146899 7 H 3.386410 4.277601 3.760458 2.137587 2.454714 8 H 2.702126 3.763013 2.556774 2.144330 3.088050 9 C 1.856351 2.392542 2.313644 2.607067 3.157972 10 H 2.313856 2.577198 2.441597 3.431041 4.035427 11 H 2.287811 2.498132 3.075342 2.796004 2.956593 12 C 2.674939 3.536592 2.880900 2.906440 3.584105 13 H 3.234265 4.138563 3.063180 3.602981 4.443842 14 C 3.117405 4.046977 3.517676 2.645588 3.125571 15 H 4.103484 5.085403 4.354384 3.534376 4.019307 16 H 3.393520 4.137431 4.065656 2.754145 2.834045 6 7 8 9 10 6 C 0.000000 7 H 1.090391 0.000000 8 H 1.089934 1.809531 0.000000 9 C 2.972469 3.926266 3.261209 0.000000 10 H 3.879234 4.898571 3.967811 1.091251 0.000000 11 H 3.379044 4.166055 3.946752 1.090305 1.800477 12 C 2.548426 3.388963 2.658191 1.417833 2.156726 13 H 3.057328 3.913334 2.757632 2.165324 2.484605 14 C 1.853055 2.310343 2.298489 2.429137 3.409307 15 H 2.419923 2.549907 2.609540 3.418529 4.308611 16 H 2.306955 2.499230 3.089611 2.713211 3.777450 11 12 13 14 15 11 H 0.000000 12 C 2.142333 0.000000 13 H 3.086938 1.090436 0.000000 14 C 2.744915 1.417391 2.144122 0.000000 15 H 3.787091 2.167276 2.486870 1.092650 0.000000 16 H 2.577944 2.139665 3.077755 1.090244 1.784580 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 1.544161 0.089880 0.206242 2 1 0 2.489486 0.379154 -0.251823 3 1 0 1.602055 0.220626 1.287223 4 6 0 0.921879 -1.102582 -0.241545 5 1 0 1.124467 -1.440571 -1.258659 6 6 0 -0.343959 -1.402334 0.307048 7 1 0 -0.839978 -2.299859 -0.063584 8 1 0 -0.466619 -1.278876 1.382998 9 6 0 0.345071 1.439821 -0.224896 10 1 0 0.836412 2.292465 0.246709 11 1 0 0.491918 1.447188 -1.305241 12 6 0 -0.943000 1.073807 0.241106 13 1 0 -1.239088 1.364979 1.249373 14 6 0 -1.528241 -0.105464 -0.284069 15 1 0 -2.527963 -0.392086 0.051022 16 1 0 -1.446152 -0.251794 -1.361326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6484332 4.2186398 2.5478144 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.3183325158 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.883775 0.007798 0.006036 0.467808 Ang= 55.80 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.553268524 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0099 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 0.004740481 -0.003331490 0.005772733 2 1 -0.000838742 0.000790217 -0.003258022 3 1 -0.002073969 -0.000717510 0.000432131 4 6 -0.005008945 0.002427837 -0.001482325 5 1 0.000557025 0.000161748 0.000603120 6 6 0.005717338 -0.013841098 -0.000043570 7 1 0.002491677 -0.001373331 0.002656011 8 1 0.002542468 -0.000808032 -0.000025427 9 6 -0.002766209 0.007585772 -0.000912558 10 1 -0.004176713 -0.000771918 -0.001413686 11 1 -0.000927637 -0.000324017 -0.000041431 12 6 0.000753437 -0.000112631 -0.000358184 13 1 -0.000055612 0.001728317 0.000022461 14 6 -0.003780352 0.006700811 -0.006510365 15 1 0.002707758 0.001227375 0.005004090 16 1 0.000117992 0.000657950 -0.000444976 ------------------------------------------------------------------- Cartesian Forces: Max 0.013841098 RMS 0.003509185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011722787 RMS 0.003525758 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04263 -0.00169 0.01025 0.01238 0.01699 Eigenvalues --- 0.01854 0.01986 0.02170 0.02590 0.02612 Eigenvalues --- 0.02992 0.03319 0.03580 0.04467 0.05259 Eigenvalues --- 0.05596 0.07110 0.07950 0.08698 0.08992 Eigenvalues --- 0.09227 0.09823 0.10205 0.10511 0.11145 Eigenvalues --- 0.11761 0.12477 0.15795 0.32781 0.32918 Eigenvalues --- 0.33336 0.34265 0.34922 0.35022 0.36085 Eigenvalues --- 0.36267 0.36333 0.36424 0.40767 0.42160 Eigenvalues --- 0.47111 0.51253 Eigenvectors required to have negative eigenvalues: R10 R4 D2 D42 D29 1 -0.40880 0.26655 -0.20217 -0.18414 -0.17319 D25 D3 D40 D38 D4 1 -0.16504 0.15842 0.15796 0.15524 0.14775 RFO step: Lambda0=2.389414692D-05 Lambda=-7.24540938D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.620 Iteration 1 RMS(Cart)= 0.07189059 RMS(Int)= 0.00291737 Iteration 2 RMS(Cart)= 0.00252976 RMS(Int)= 0.00112945 Iteration 3 RMS(Cart)= 0.00000533 RMS(Int)= 0.00112943 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05897 0.00385 0.00000 0.00397 0.00325 2.06222 R2 2.06055 0.00064 0.00000 0.00223 0.00223 2.06279 R3 2.67896 0.00144 0.00000 0.00790 0.00824 2.68720 R4 4.87020 0.00275 0.00000 -0.02902 -0.02855 4.84165 R5 2.06127 -0.00031 0.00000 0.00083 0.00083 2.06210 R6 2.66790 0.00630 0.00000 0.01551 0.01496 2.68286 R7 5.49238 0.00171 0.00000 0.00379 0.00351 5.49589 R8 2.06054 -0.00370 0.00000 -0.00421 -0.00470 2.05584 R9 2.05968 -0.00057 0.00000 0.00373 0.00373 2.06340 R10 4.81863 0.00317 0.00000 -0.19189 -0.19200 4.62663 R11 2.06217 -0.00351 0.00000 -0.00269 -0.00319 2.05897 R12 2.06038 -0.00015 0.00000 0.00390 0.00390 2.06428 R13 2.67932 0.00075 0.00000 0.01191 0.01244 2.69176 R14 2.06063 -0.00008 0.00000 -0.00010 -0.00010 2.06052 R15 2.67848 -0.00206 0.00000 0.00764 0.00809 2.68657 R16 2.06481 0.00230 0.00000 0.00264 0.00323 2.06804 R17 2.06026 0.00047 0.00000 0.00181 0.00181 2.06208 A1 1.91652 0.00169 0.00000 0.00724 0.00679 1.92331 A2 2.06165 -0.00052 0.00000 -0.00774 -0.00652 2.05512 A3 2.02340 -0.00007 0.00000 0.01474 0.01397 2.03737 A4 1.11438 0.00802 0.00000 0.05836 0.05771 1.17210 A5 2.06423 0.00083 0.00000 0.00884 0.00844 2.07266 A6 2.03692 0.00405 0.00000 -0.01067 -0.01186 2.02507 A7 1.15854 -0.00694 0.00000 -0.04857 -0.04873 1.10982 A8 2.05226 -0.00372 0.00000 -0.02292 -0.02268 2.02957 A9 2.10139 -0.00121 0.00000 -0.02127 -0.02115 2.08024 A10 1.06918 0.01172 0.00000 0.02613 0.02556 1.09474 A11 2.03819 0.00644 0.00000 0.02345 0.02337 2.06156 A12 2.04930 -0.00052 0.00000 -0.03781 -0.03935 2.00995 A13 1.95799 -0.00398 0.00000 -0.05106 -0.05263 1.90535 A14 1.23451 -0.00838 0.00000 -0.04592 -0.04795 1.18656 A15 1.94153 -0.00128 0.00000 -0.05018 -0.05536 1.88617 A16 2.05863 0.00168 0.00000 -0.00575 -0.00819 2.05043 A17 2.03731 0.00029 0.00000 -0.05697 -0.06214 1.97516 A18 1.18654 -0.00646 0.00000 -0.09536 -0.09614 1.09041 A19 1.11053 0.00869 0.00000 0.03665 0.03647 1.14700 A20 2.12672 -0.00130 0.00000 -0.02183 -0.02283 2.10389 A21 1.13778 -0.00744 0.00000 -0.08217 -0.08233 1.05545 A22 2.07334 -0.00228 0.00000 0.00127 0.00186 2.07520 A23 2.05795 0.00061 0.00000 -0.02766 -0.02845 2.02950 A24 2.04053 0.00177 0.00000 -0.00596 -0.00807 2.03247 A25 2.07419 -0.00213 0.00000 0.00276 0.00285 2.07704 A26 2.03386 -0.00058 0.00000 -0.00070 -0.00075 2.03311 A27 1.91421 0.00307 0.00000 0.00179 0.00158 1.91580 A28 1.13382 0.01087 0.00000 0.10597 0.10704 1.24085 D1 -1.45524 0.00187 0.00000 0.05190 0.05251 -1.40272 D2 2.45400 0.00061 0.00000 0.02892 0.02980 2.48379 D3 -0.46527 0.00041 0.00000 0.02228 0.02209 -0.44319 D4 -3.06970 -0.00064 0.00000 0.07630 0.07640 -2.99330 D5 -2.43881 0.00478 0.00000 0.06852 0.06877 -2.37004 D6 -2.79366 -0.00164 0.00000 0.00193 0.00174 -2.79191 D7 0.88511 -0.00270 0.00000 0.05595 0.05605 0.94116 D8 1.51600 0.00272 0.00000 0.04817 0.04842 1.56442 D9 -0.79692 -0.00106 0.00000 -0.02402 -0.02402 -0.82095 D10 3.10352 -0.00042 0.00000 0.04181 0.04175 -3.13791 D11 -0.77840 0.00051 0.00000 -0.06541 -0.06479 -0.84319 D12 0.49533 -0.00288 0.00000 0.08549 0.08498 0.58032 D13 2.89660 -0.00196 0.00000 -0.02174 -0.02156 2.87504 D14 2.43939 0.00117 0.00000 0.07800 0.07711 2.51650 D15 -1.44253 0.00210 0.00000 -0.02923 -0.02943 -1.47196 D16 0.57227 0.00079 0.00000 -0.05413 -0.05251 0.51977 D17 -1.32941 -0.00106 0.00000 -0.08030 -0.07855 -1.40797 D18 3.07841 0.00019 0.00000 -0.03782 -0.03721 3.04120 D19 -1.34841 0.00273 0.00000 -0.04739 -0.04720 -1.39561 D20 3.03309 0.00088 0.00000 -0.07355 -0.07325 2.95984 D21 1.15773 0.00213 0.00000 -0.03107 -0.03191 1.12582 D22 3.06915 0.00157 0.00000 -0.03938 -0.03898 3.03017 D23 1.16747 -0.00028 0.00000 -0.06555 -0.06503 1.10244 D24 -0.70789 0.00097 0.00000 -0.02307 -0.02368 -0.73158 D25 -2.36449 0.00625 0.00000 0.01075 0.01100 -2.35349 D26 1.48028 0.00425 0.00000 0.10921 0.10864 1.58892 D27 0.67535 0.00143 0.00000 -0.06277 -0.06203 0.61332 D28 -1.41130 -0.00374 0.00000 -0.09842 -0.09623 -1.50754 D29 2.44919 -0.00461 0.00000 0.06503 0.06612 2.51531 D30 -2.38617 -0.00179 0.00000 -0.06354 -0.06161 -2.44778 D31 -0.40425 0.00069 0.00000 -0.07563 -0.07450 -0.47876 D32 -3.04184 -0.00003 0.00000 -0.00604 -0.00514 -3.04698 D33 1.51313 -0.00213 0.00000 0.10447 0.10437 1.61750 D34 -2.78814 0.00035 0.00000 0.09238 0.09148 -2.69666 D35 0.85746 -0.00037 0.00000 0.16198 0.16084 1.01830 D36 2.51486 -0.00572 0.00000 -0.02823 -0.02762 2.48724 D37 -1.41569 -0.00391 0.00000 -0.02263 -0.02230 -1.43799 D38 -3.12260 -0.00161 0.00000 -0.04225 -0.04127 3.11932 D39 -0.76996 0.00020 0.00000 -0.03665 -0.03596 -0.80591 D40 0.51355 -0.00115 0.00000 0.02379 0.02330 0.53684 D41 2.86619 0.00066 0.00000 0.02939 0.02861 2.89480 D42 -2.37194 -0.00194 0.00000 0.01095 0.01091 -2.36104 D43 1.50960 -0.00231 0.00000 0.00678 0.00694 1.51654 Item Value Threshold Converged? Maximum Force 0.011723 0.000450 NO RMS Force 0.003526 0.000300 NO Maximum Displacement 0.232289 0.001800 NO RMS Displacement 0.072135 0.001200 NO Predicted change in Energy=-3.548460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175658 1.208332 -0.138754 2 1 0 0.204753 2.127259 -0.587925 3 1 0 -0.300866 1.338788 0.937745 4 6 0 0.387568 -0.023184 -0.572616 5 1 0 0.831665 -0.075546 -1.568002 6 6 0 -0.256231 -1.200405 -0.108673 7 1 0 0.148775 -2.161818 -0.417192 8 1 0 -0.461805 -1.225345 0.963418 9 6 0 -1.915583 1.307337 -0.645028 10 1 0 -2.321403 2.197943 -0.166198 11 1 0 -1.872213 1.491063 -1.720963 12 6 0 -2.508131 0.055090 -0.313771 13 1 0 -2.980648 -0.062663 0.661828 14 6 0 -1.884389 -1.100301 -0.858904 15 1 0 -2.290317 -2.087088 -0.615807 16 1 0 -1.623999 -1.059001 -1.917780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091281 0.000000 3 H 1.091579 1.790253 0.000000 4 C 1.422002 2.158254 2.147115 0.000000 5 H 2.169284 2.491168 3.092206 1.091218 0.000000 6 C 2.410272 3.393455 2.746722 1.419707 2.139735 7 H 3.397160 4.292839 3.780512 2.157530 2.478555 8 H 2.686902 3.753787 2.569307 2.127445 3.066462 9 C 1.814789 2.274063 2.261299 2.660833 3.211171 10 H 2.363113 2.562092 2.457520 3.526627 4.132268 11 H 2.337012 2.449961 3.092095 2.952669 3.128676 12 C 2.607878 3.424731 2.843623 2.908298 3.569929 13 H 3.181875 4.062564 3.036680 3.587518 4.416564 14 C 2.961109 3.854231 3.418282 2.530599 2.988292 15 H 3.944510 4.897640 4.255358 3.381217 3.834025 16 H 3.225434 3.907058 3.956526 2.632258 2.668298 6 7 8 9 10 6 C 0.000000 7 H 1.087901 0.000000 8 H 1.091907 1.776477 0.000000 9 C 3.054488 4.043330 3.333924 0.000000 10 H 3.977060 5.017199 4.056234 1.089562 0.000000 11 H 3.529146 4.373528 4.071120 1.092370 1.765997 12 C 2.586384 3.461867 2.730965 1.424418 2.156029 13 H 3.051323 3.919697 2.790583 2.172357 2.496111 14 C 1.795485 2.335740 2.315219 2.417321 3.398417 15 H 2.276158 2.448306 2.565152 3.415173 4.308666 16 H 2.272367 2.571127 3.111216 2.702679 3.763255 11 12 13 14 15 11 H 0.000000 12 C 2.108696 0.000000 13 H 3.052931 1.090382 0.000000 14 C 2.731019 1.421673 2.142687 0.000000 15 H 3.768202 2.174304 2.491427 1.094359 0.000000 16 H 2.569664 2.143766 3.080189 1.091204 1.787757 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 0.593677 -1.357003 0.196442 2 1 0 1.219267 -2.094109 -0.309726 3 1 0 0.760569 -1.397634 1.274422 4 6 0 -0.753748 -1.222289 -0.237596 5 1 0 -1.006252 -1.504253 -1.261068 6 6 0 -1.479074 -0.132301 0.311399 7 1 0 -2.514495 0.000715 0.005229 8 1 0 -1.409680 -0.027757 1.396072 9 6 0 1.521522 0.156136 -0.181676 10 1 0 2.494048 0.044019 0.296621 11 1 0 1.669403 0.117314 -1.263294 12 6 0 0.706716 1.248158 0.233712 13 1 0 0.823931 1.638244 1.245159 14 6 0 -0.602313 1.302487 -0.318235 15 1 0 -1.273624 2.111187 -0.013329 16 1 0 -0.683845 1.141139 -1.394360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6417943 4.3255244 2.5842614 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.3298421570 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.819333 -0.000169 0.006883 0.573276 Ang= -69.96 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550834053 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0098 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 0.003998742 0.010767318 -0.000186007 2 1 0.005418921 -0.000665313 0.001125661 3 1 0.000379443 -0.001684298 -0.000025410 4 6 -0.004656947 0.002495209 -0.002912492 5 1 0.001122075 0.002575402 0.000821675 6 6 0.007784570 0.001400620 0.007866536 7 1 0.000515851 -0.001791770 -0.004437449 8 1 -0.003305393 -0.000192621 -0.000570705 9 6 -0.012876631 -0.005057575 -0.009016328 10 1 0.000601240 0.000325936 0.004879925 11 1 0.008520991 -0.000125030 -0.000448790 12 6 0.004302847 -0.002533710 0.005049429 13 1 -0.000446155 0.001366575 0.000390966 14 6 -0.006126707 -0.010303477 -0.002897009 15 1 -0.004192775 0.003177044 0.000479400 16 1 -0.001040075 0.000245692 -0.000119401 ------------------------------------------------------------------- Cartesian Forces: Max 0.012876631 RMS 0.004503390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008622544 RMS 0.003064838 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.04261 0.00374 0.01225 0.01268 0.01704 Eigenvalues --- 0.01890 0.01986 0.02317 0.02576 0.02706 Eigenvalues --- 0.03002 0.03274 0.03565 0.04494 0.05242 Eigenvalues --- 0.05574 0.07189 0.07872 0.08427 0.08843 Eigenvalues --- 0.09378 0.09694 0.10117 0.10479 0.11161 Eigenvalues --- 0.11836 0.12407 0.20459 0.32928 0.33140 Eigenvalues --- 0.33747 0.34262 0.34920 0.35018 0.36084 Eigenvalues --- 0.36266 0.36421 0.36517 0.40713 0.42594 Eigenvalues --- 0.47114 0.51177 Eigenvectors required to have negative eigenvalues: R10 R4 D2 D42 D29 1 -0.41721 0.26565 -0.20271 -0.18194 -0.16874 D25 D40 D3 D38 D4 1 -0.16169 0.15798 0.15787 0.15571 0.14893 RFO step: Lambda0=1.994254440D-06 Lambda=-9.43665920D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.06239056 RMS(Int)= 0.00333828 Iteration 2 RMS(Cart)= 0.00348820 RMS(Int)= 0.00134704 Iteration 3 RMS(Cart)= 0.00000665 RMS(Int)= 0.00134703 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00134703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06222 -0.00366 0.00000 0.00009 -0.00083 2.06139 R2 2.06279 -0.00027 0.00000 -0.00304 -0.00304 2.05974 R3 2.68720 0.00192 0.00000 -0.01674 -0.01606 2.67114 R4 4.84165 0.00368 0.00000 0.09581 0.09673 4.93839 R5 2.06210 -0.00042 0.00000 -0.00077 -0.00077 2.06134 R6 2.68286 0.00372 0.00000 -0.00981 -0.01073 2.67213 R7 5.49589 0.00181 0.00000 0.00282 0.00260 5.49848 R8 2.05584 0.00387 0.00000 0.00111 0.00176 2.05760 R9 2.06340 0.00007 0.00000 -0.00353 -0.00353 2.05988 R10 4.62663 0.00531 0.00000 0.22506 0.22454 4.85116 R11 2.05897 0.00389 0.00000 0.00132 0.00051 2.05948 R12 2.06428 0.00076 0.00000 -0.00413 -0.00413 2.06015 R13 2.69176 0.00015 0.00000 -0.02096 -0.02016 2.67160 R14 2.06052 0.00039 0.00000 0.00023 0.00023 2.06076 R15 2.68657 0.00125 0.00000 -0.01305 -0.01376 2.67281 R16 2.06804 -0.00564 0.00000 -0.00703 -0.00617 2.06187 R17 2.06208 -0.00012 0.00000 -0.00263 -0.00263 2.05944 A1 1.92331 -0.00077 0.00000 0.02136 0.02076 1.94408 A2 2.05512 0.00246 0.00000 0.00344 0.00440 2.05952 A3 2.03737 -0.00113 0.00000 0.00898 0.00783 2.04520 A4 1.17210 -0.00645 0.00000 -0.00358 -0.00430 1.16780 A5 2.07266 -0.00235 0.00000 -0.01007 -0.01032 2.06234 A6 2.02507 0.00291 0.00000 0.04563 0.04326 2.06832 A7 1.10982 0.00804 0.00000 0.02974 0.02888 1.13869 A8 2.02957 0.00071 0.00000 0.01305 0.01126 2.04084 A9 2.08024 -0.00029 0.00000 0.01905 0.01903 2.09927 A10 1.09474 -0.00477 0.00000 0.03925 0.03820 1.13294 A11 2.06156 0.00114 0.00000 0.00811 0.00698 2.06854 A12 2.00995 0.00068 0.00000 0.03235 0.03151 2.04146 A13 1.90535 0.00086 0.00000 0.03532 0.03307 1.93842 A14 1.18656 0.00612 0.00000 0.00033 -0.00122 1.18534 A15 1.88617 0.00208 0.00000 0.05649 0.05168 1.93784 A16 2.05043 -0.00171 0.00000 0.01499 0.01242 2.06286 A17 1.97516 0.00390 0.00000 0.06359 0.05852 2.03368 A18 1.09041 0.00751 0.00000 0.05674 0.05575 1.14616 A19 1.14700 -0.00649 0.00000 0.00906 0.00864 1.15563 A20 2.10389 -0.00023 0.00000 0.00978 0.00911 2.11300 A21 1.05545 0.00862 0.00000 0.05947 0.05865 1.11410 A22 2.07520 0.00119 0.00000 -0.01279 -0.01265 2.06255 A23 2.02950 0.00152 0.00000 0.04172 0.03968 2.06918 A24 2.03247 -0.00192 0.00000 0.01393 0.01227 2.04473 A25 2.07704 0.00154 0.00000 -0.00815 -0.00819 2.06885 A26 2.03311 -0.00012 0.00000 0.00984 0.01043 2.04354 A27 1.91580 -0.00048 0.00000 0.02433 0.02374 1.93954 A28 1.24085 -0.00533 0.00000 -0.04112 -0.04212 1.19873 D1 -1.40272 -0.00402 0.00000 -0.02436 -0.02335 -1.42607 D2 2.48379 -0.00406 0.00000 -0.06753 -0.06680 2.41699 D3 -0.44319 0.00107 0.00000 0.01853 0.01844 -0.42474 D4 -2.99330 -0.00138 0.00000 -0.06914 -0.06846 -3.06177 D5 -2.37004 -0.00257 0.00000 -0.01927 -0.01846 -2.38850 D6 -2.79191 0.00073 0.00000 -0.03237 -0.03279 -2.82470 D7 0.94116 -0.00172 0.00000 -0.12004 -0.11969 0.82147 D8 1.56442 -0.00291 0.00000 -0.07017 -0.06968 1.49474 D9 -0.82095 -0.00084 0.00000 0.00962 0.01099 -0.80996 D10 -3.13791 -0.00111 0.00000 -0.03074 -0.03070 3.11458 D11 -0.84319 0.00226 0.00000 0.07046 0.07163 -0.77155 D12 0.58032 -0.00242 0.00000 -0.10784 -0.10891 0.47141 D13 2.87504 0.00096 0.00000 -0.00664 -0.00658 2.86846 D14 2.51650 -0.00460 0.00000 -0.07722 -0.07733 2.43917 D15 -1.47196 -0.00122 0.00000 0.02399 0.02501 -1.44696 D16 0.51977 0.00085 0.00000 0.07974 0.08039 0.60015 D17 -1.40797 0.00237 0.00000 0.09333 0.09374 -1.31423 D18 3.04120 0.00069 0.00000 0.05302 0.05472 3.09592 D19 -1.39561 0.00022 0.00000 0.08562 0.08590 -1.30971 D20 2.95984 0.00174 0.00000 0.09922 0.09925 3.05909 D21 1.12582 0.00006 0.00000 0.05890 0.06024 1.18606 D22 3.03017 0.00130 0.00000 0.06011 0.06177 3.09195 D23 1.10244 0.00282 0.00000 0.07371 0.07512 1.17756 D24 -0.73158 0.00114 0.00000 0.03339 0.03611 -0.69547 D25 -2.35349 -0.00123 0.00000 0.00052 0.00347 -2.35002 D26 1.58892 -0.00434 0.00000 -0.09476 -0.09344 1.49547 D27 0.61332 0.00207 0.00000 0.09716 0.09822 0.71154 D28 -1.50754 0.00606 0.00000 0.05461 0.05665 -1.45088 D29 2.51531 0.00005 0.00000 -0.10128 -0.10018 2.41513 D30 -2.44778 0.00454 0.00000 0.04332 0.04536 -2.40243 D31 -0.47876 0.00132 0.00000 0.06177 0.06261 -0.41615 D32 -3.04698 0.00054 0.00000 -0.01931 -0.01780 -3.06478 D33 1.61750 -0.00070 0.00000 -0.11517 -0.11503 1.50246 D34 -2.69666 -0.00393 0.00000 -0.09672 -0.09778 -2.79444 D35 1.01830 -0.00470 0.00000 -0.17780 -0.17819 0.84011 D36 2.48724 0.00065 0.00000 -0.04575 -0.04543 2.44181 D37 -1.43799 0.00162 0.00000 -0.00195 -0.00111 -1.43909 D38 3.11932 -0.00078 0.00000 -0.00027 0.00018 3.11950 D39 -0.80591 0.00019 0.00000 0.04353 0.04451 -0.76140 D40 0.53684 -0.00254 0.00000 -0.07008 -0.07096 0.46588 D41 2.89480 -0.00157 0.00000 -0.02628 -0.02664 2.86816 D42 -2.36104 0.00316 0.00000 -0.00690 -0.00427 -2.36531 D43 1.51654 0.00217 0.00000 -0.04324 -0.04170 1.47484 Item Value Threshold Converged? Maximum Force 0.008623 0.000450 NO RMS Force 0.003065 0.000300 NO Maximum Displacement 0.179786 0.001800 NO RMS Displacement 0.064402 0.001200 NO Predicted change in Energy=-6.044272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146767 1.230092 -0.095586 2 1 0 0.256964 2.158437 -0.501930 3 1 0 -0.326373 1.310396 0.976481 4 6 0 0.385903 0.010336 -0.571459 5 1 0 0.849925 0.001473 -1.558616 6 6 0 -0.195439 -1.199310 -0.126169 7 1 0 0.198036 -2.138254 -0.512330 8 1 0 -0.421327 -1.277077 0.937369 9 6 0 -1.954160 1.296660 -0.698178 10 1 0 -2.342013 2.202413 -0.232437 11 1 0 -1.788709 1.445541 -1.765402 12 6 0 -2.511894 0.056039 -0.312849 13 1 0 -2.990772 -0.011868 0.664528 14 6 0 -1.951444 -1.130362 -0.840913 15 1 0 -2.368564 -2.088487 -0.527082 16 1 0 -1.711849 -1.135566 -1.904047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090843 0.000000 3 H 1.089970 1.801431 0.000000 4 C 1.413506 2.153090 2.143271 0.000000 5 H 2.154845 2.474002 3.086045 1.090813 0.000000 6 C 2.430082 3.408860 2.744376 1.414031 2.141627 7 H 3.411499 4.297108 3.792723 2.157598 2.469434 8 H 2.725487 3.786082 2.589510 2.141405 3.079076 9 C 1.906362 2.381227 2.335458 2.673309 3.206361 10 H 2.404836 2.613281 2.513957 3.515915 4.097725 11 H 2.351739 2.507859 3.110404 2.866050 3.015042 12 C 2.649421 3.481725 2.830598 2.909673 3.585630 13 H 3.195090 4.076596 2.990772 3.595843 4.437735 14 C 3.063350 3.975949 3.449793 2.614763 3.105449 15 H 4.016907 4.993035 4.240713 3.463252 3.973747 16 H 3.363978 4.085659 4.024886 2.736684 2.823980 6 7 8 9 10 6 C 0.000000 7 H 1.088834 0.000000 8 H 1.090039 1.796347 0.000000 9 C 3.106470 4.057723 3.413021 0.000000 10 H 4.023778 5.037021 4.142985 1.089832 0.000000 11 H 3.495830 4.284965 4.072757 1.090186 1.796937 12 C 2.641347 3.492626 2.776817 1.413749 2.154588 13 H 3.138329 4.009365 2.877019 2.154942 2.475575 14 C 1.897147 2.396681 2.350546 2.431217 3.410304 15 H 2.381983 2.567124 2.568021 3.414707 4.301086 16 H 2.337608 2.567084 3.123958 2.725537 3.785959 11 12 13 14 15 11 H 0.000000 12 C 2.136264 0.000000 13 H 3.077914 1.090505 0.000000 14 C 2.741612 1.414391 2.144197 0.000000 15 H 3.789330 2.159961 2.473747 1.091092 0.000000 16 H 2.585970 2.142873 3.081545 1.089811 1.798712 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 0.215907 -1.505399 0.226382 2 1 0 0.624527 -2.400971 -0.243639 3 1 0 0.360264 -1.522322 1.306618 4 6 0 -1.017732 -1.008596 -0.252492 5 1 0 -1.309156 -1.252884 -1.274876 6 6 0 -1.509165 0.205290 0.280853 7 1 0 -2.446697 0.601330 -0.106118 8 1 0 -1.447133 0.331277 1.361809 9 6 0 1.529726 -0.198618 -0.221299 10 1 0 2.436563 -0.582600 0.245538 11 1 0 1.560948 -0.329746 -1.303121 12 6 0 1.001697 1.024688 0.251348 13 1 0 1.248087 1.333371 1.267816 14 6 0 -0.225085 1.482943 -0.282981 15 1 0 -0.642823 2.416513 0.097052 16 1 0 -0.356667 1.404190 -1.361949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5430185 4.1824517 2.5055676 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9550832574 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991902 -0.005457 0.002683 0.126859 Ang= -14.59 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556074296 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0101 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 0.002748918 0.002652608 0.000763343 2 1 0.001427306 -0.000522473 0.000110775 3 1 -0.000690238 -0.000548758 -0.000241401 4 6 -0.002546222 0.000125744 -0.001314899 5 1 0.000541221 0.001133902 0.000395973 6 6 0.001239939 0.001654731 0.002271942 7 1 0.000628958 -0.000447799 -0.002080460 8 1 -0.001109993 0.000117000 -0.000203825 9 6 -0.002960051 -0.001981509 -0.002976280 10 1 -0.000465631 -0.000070469 0.001377616 11 1 0.002512058 -0.000268149 0.000332324 12 6 0.002087245 -0.001013166 0.001720286 13 1 -0.000148100 0.000686135 0.000064542 14 6 -0.002316807 -0.002520821 -0.001207475 15 1 -0.001148390 0.000937801 0.000993042 16 1 0.000199785 0.000065223 -0.000005503 ------------------------------------------------------------------- Cartesian Forces: Max 0.002976280 RMS 0.001438701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002537418 RMS 0.000954735 Search for a saddle point. Step number 24 out of a maximum of 98 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 15 16 17 18 19 20 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 --- -0.04339 0.00762 0.01146 0.01261 0.01716 Eigenvalues --- 0.01836 0.01934 0.02287 0.02600 0.02755 Eigenvalues --- 0.03019 0.03264 0.03540 0.04508 0.05310 Eigenvalues --- 0.05679 0.07247 0.08051 0.08750 0.09112 Eigenvalues --- 0.09476 0.09912 0.10234 0.10700 0.11320 Eigenvalues --- 0.12032 0.12724 0.21327 0.32974 0.33278 Eigenvalues --- 0.33993 0.34323 0.34924 0.35028 0.36089 Eigenvalues --- 0.36269 0.36427 0.36568 0.40816 0.42768 Eigenvalues --- 0.47170 0.51506 Eigenvectors required to have negative eigenvalues: R10 R4 D2 D42 D29 1 -0.39900 0.27129 -0.20475 -0.18918 -0.17244 D25 D3 D38 D40 D4 1 -0.17090 0.16199 0.15214 0.15175 0.14755 RFO step: Lambda0=7.402421672D-06 Lambda=-1.39827692D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03815403 RMS(Int)= 0.00114459 Iteration 2 RMS(Cart)= 0.00119173 RMS(Int)= 0.00040045 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00040045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06139 -0.00134 0.00000 -0.00111 -0.00131 2.06008 R2 2.05974 -0.00016 0.00000 -0.00207 -0.00207 2.05767 R3 2.67114 -0.00021 0.00000 -0.00763 -0.00742 2.66372 R4 4.93839 0.00116 0.00000 0.05161 0.05192 4.99031 R5 2.06134 -0.00014 0.00000 -0.00067 -0.00067 2.06067 R6 2.67213 -0.00003 0.00000 -0.01093 -0.01134 2.66080 R7 5.49848 -0.00022 0.00000 -0.00307 -0.00312 5.49537 R8 2.05760 0.00166 0.00000 0.00408 0.00440 2.06200 R9 2.05988 0.00002 0.00000 -0.00271 -0.00271 2.05717 R10 4.85116 0.00123 0.00000 0.13063 0.13038 4.98155 R11 2.05948 0.00115 0.00000 -0.00009 -0.00031 2.05917 R12 2.06015 0.00002 0.00000 -0.00326 -0.00326 2.05689 R13 2.67160 -0.00062 0.00000 -0.00738 -0.00720 2.66440 R14 2.06076 0.00008 0.00000 -0.00037 -0.00037 2.06039 R15 2.67281 -0.00018 0.00000 -0.01373 -0.01402 2.65880 R16 2.06187 -0.00149 0.00000 -0.00193 -0.00150 2.06037 R17 2.05944 0.00005 0.00000 -0.00187 -0.00187 2.05758 A1 1.94408 -0.00008 0.00000 0.01599 0.01554 1.95962 A2 2.05952 0.00059 0.00000 0.00224 0.00226 2.06179 A3 2.04520 -0.00004 0.00000 0.01329 0.01274 2.05794 A4 1.16780 -0.00208 0.00000 -0.00099 -0.00111 1.16669 A5 2.06234 -0.00062 0.00000 -0.00688 -0.00701 2.05533 A6 2.06832 0.00028 0.00000 0.01778 0.01726 2.08558 A7 1.13869 0.00245 0.00000 0.01396 0.01379 1.15248 A8 2.04084 0.00062 0.00000 0.01078 0.01017 2.05100 A9 2.09927 0.00025 0.00000 0.01868 0.01879 2.11806 A10 1.13294 -0.00208 0.00000 0.01337 0.01290 1.14584 A11 2.06854 -0.00063 0.00000 -0.01552 -0.01544 2.05310 A12 2.04146 0.00015 0.00000 0.01300 0.01320 2.05467 A13 1.93842 0.00079 0.00000 0.02271 0.02246 1.96087 A14 1.18534 0.00148 0.00000 -0.02049 -0.02141 1.16394 A15 1.93784 0.00083 0.00000 0.01935 0.01920 1.95705 A16 2.06286 -0.00107 0.00000 -0.01277 -0.01246 2.05039 A17 2.03368 0.00096 0.00000 0.01302 0.01273 2.04641 A18 1.14616 0.00192 0.00000 0.01019 0.00998 1.15614 A19 1.15563 -0.00225 0.00000 -0.00720 -0.00746 1.14817 A20 2.11300 0.00007 0.00000 0.00534 0.00538 2.11838 A21 1.11410 0.00254 0.00000 0.03585 0.03547 1.14957 A22 2.06255 0.00053 0.00000 -0.00597 -0.00575 2.05680 A23 2.06918 0.00013 0.00000 0.01626 0.01580 2.08498 A24 2.04473 -0.00049 0.00000 0.00594 0.00539 2.05012 A25 2.06885 0.00003 0.00000 -0.01167 -0.01204 2.05680 A26 2.04354 0.00023 0.00000 0.02104 0.02105 2.06459 A27 1.93954 0.00010 0.00000 0.02752 0.02683 1.96637 A28 1.19873 -0.00214 0.00000 -0.02197 -0.02223 1.17650 D1 -1.42607 -0.00076 0.00000 0.00260 0.00290 -1.42317 D2 2.41699 -0.00133 0.00000 -0.04304 -0.04294 2.37406 D3 -0.42474 0.00060 0.00000 0.02574 0.02572 -0.39902 D4 -3.06177 -0.00018 0.00000 -0.02270 -0.02221 -3.08397 D5 -2.38850 -0.00081 0.00000 -0.00340 -0.00325 -2.39175 D6 -2.82470 0.00000 0.00000 -0.02324 -0.02347 -2.84817 D7 0.82147 -0.00078 0.00000 -0.07168 -0.07140 0.75006 D8 1.49474 -0.00141 0.00000 -0.05238 -0.05244 1.44229 D9 -0.80996 -0.00023 0.00000 0.01165 0.01194 -0.79802 D10 3.11458 -0.00015 0.00000 -0.00878 -0.00898 3.10560 D11 -0.77155 0.00060 0.00000 0.02796 0.02813 -0.74343 D12 0.47141 -0.00057 0.00000 -0.05154 -0.05187 0.41954 D13 2.86846 0.00019 0.00000 -0.01480 -0.01477 2.85370 D14 2.43917 -0.00120 0.00000 -0.02831 -0.02828 2.41090 D15 -1.44696 -0.00044 0.00000 0.00843 0.00883 -1.43813 D16 0.60015 0.00051 0.00000 0.04186 0.04207 0.64222 D17 -1.31423 0.00098 0.00000 0.05381 0.05398 -1.26025 D18 3.09592 0.00038 0.00000 0.03122 0.03187 3.12779 D19 -1.30971 0.00020 0.00000 0.04898 0.04902 -1.26069 D20 3.05909 0.00067 0.00000 0.06093 0.06093 3.12002 D21 1.18606 0.00007 0.00000 0.03834 0.03882 1.22488 D22 3.09195 0.00050 0.00000 0.03557 0.03610 3.12804 D23 1.17756 0.00096 0.00000 0.04751 0.04801 1.22557 D24 -0.69547 0.00036 0.00000 0.02493 0.02590 -0.66957 D25 -2.35002 -0.00112 0.00000 -0.02139 -0.02024 -2.37025 D26 1.49547 -0.00163 0.00000 -0.05343 -0.05283 1.44264 D27 0.71154 0.00104 0.00000 0.07549 0.07578 0.78732 D28 -1.45088 0.00169 0.00000 0.00351 0.00376 -1.44712 D29 2.41513 0.00036 0.00000 -0.02678 -0.02663 2.38850 D30 -2.40243 0.00105 0.00000 -0.00626 -0.00619 -2.40862 D31 -0.41615 0.00012 0.00000 -0.00141 -0.00137 -0.41752 D32 -3.06478 -0.00011 0.00000 -0.03790 -0.03744 -3.10223 D33 1.50246 -0.00023 0.00000 -0.03991 -0.04000 1.46246 D34 -2.79444 -0.00116 0.00000 -0.03507 -0.03518 -2.82963 D35 0.84011 -0.00140 0.00000 -0.07156 -0.07125 0.76885 D36 2.44181 0.00021 0.00000 -0.05233 -0.05198 2.38984 D37 -1.43909 0.00073 0.00000 0.00933 0.01005 -1.42904 D38 3.11950 -0.00039 0.00000 -0.03640 -0.03658 3.08293 D39 -0.76140 0.00013 0.00000 0.02527 0.02545 -0.73595 D40 0.46588 -0.00091 0.00000 -0.06914 -0.06938 0.39651 D41 2.86816 -0.00039 0.00000 -0.00748 -0.00735 2.86081 D42 -2.36531 0.00076 0.00000 0.01072 0.01224 -2.35307 D43 1.47484 0.00021 0.00000 -0.04618 -0.04531 1.42952 Item Value Threshold Converged? Maximum Force 0.002537 0.000450 NO RMS Force 0.000955 0.000300 NO Maximum Displacement 0.135845 0.001800 NO RMS Displacement 0.038624 0.001200 NO Predicted change in Energy=-7.608544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131111 1.237631 -0.068877 2 1 0 0.281212 2.170648 -0.453449 3 1 0 -0.356836 1.293537 0.994874 4 6 0 0.385168 0.025941 -0.571050 5 1 0 0.868131 0.045943 -1.548520 6 6 0 -0.173949 -1.194640 -0.146639 7 1 0 0.225900 -2.112506 -0.580546 8 1 0 -0.407337 -1.304182 0.910999 9 6 0 -1.952816 1.287777 -0.721837 10 1 0 -2.353222 2.196195 -0.272593 11 1 0 -1.744746 1.412381 -1.782934 12 6 0 -2.511224 0.059260 -0.313357 13 1 0 -2.994734 0.019206 0.663061 14 6 0 -1.993489 -1.142303 -0.830825 15 1 0 -2.407020 -2.078597 -0.455196 16 1 0 -1.752411 -1.185830 -1.891732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090150 0.000000 3 H 1.088873 1.809439 0.000000 4 C 1.409580 2.150443 2.146972 0.000000 5 H 2.146614 2.461306 3.086404 1.090459 0.000000 6 C 2.433891 3.409761 2.743633 1.408032 2.142487 7 H 3.407738 4.285396 3.797717 2.144391 2.451191 8 H 2.738115 3.796085 2.599563 2.143306 3.082027 9 C 1.935841 2.417100 2.343988 2.661040 3.191128 10 H 2.428605 2.640758 2.531170 3.506831 4.077829 11 H 2.360582 2.539096 3.107513 2.815566 2.957910 12 C 2.667071 3.503610 2.806474 2.908024 3.598034 13 H 3.196972 4.075183 2.948308 3.598168 4.451240 14 C 3.116585 4.036375 3.456172 2.662759 3.180548 15 H 4.040590 5.028188 4.204431 3.498402 4.054090 16 H 3.438688 4.179740 4.053071 2.789594 2.915870 6 7 8 9 10 6 C 0.000000 7 H 1.091161 0.000000 8 H 1.088608 1.810824 0.000000 9 C 3.107670 4.040877 3.431167 0.000000 10 H 4.032723 5.031065 4.176123 1.089665 0.000000 11 H 3.455636 4.213551 4.052857 1.088460 1.807135 12 C 2.657614 3.504255 2.790047 1.409939 2.143157 13 H 3.175824 4.057491 2.916754 2.147744 2.454846 14 C 1.944627 2.435081 2.361363 2.432862 3.403910 15 H 2.421403 2.636120 2.542624 3.407326 4.279029 16 H 2.353076 2.547872 3.111034 2.743638 3.797457 11 12 13 14 15 11 H 0.000000 12 C 2.139645 0.000000 13 H 3.079983 1.090311 0.000000 14 C 2.737662 1.406974 2.140862 0.000000 15 H 3.793207 2.145089 2.448812 1.090299 0.000000 16 H 2.600499 2.148794 3.085846 1.088823 1.813610 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 -0.995902 -1.173040 0.246925 2 1 0 -1.399987 -2.078673 -0.205813 3 1 0 -0.866468 -1.272111 1.323528 4 6 0 -1.430135 0.071025 -0.253733 5 1 0 -1.825524 0.099709 -1.269580 6 6 0 -0.874951 1.257798 0.261919 7 1 0 -1.207901 2.202278 -0.171363 8 1 0 -0.732490 1.323950 1.339136 9 6 0 0.873964 -1.260218 -0.246515 10 1 0 1.206395 -2.195797 0.202429 11 1 0 0.756573 -1.342121 -1.325522 12 6 0 1.430078 -0.064958 0.253504 13 1 0 1.826693 -0.073594 1.269083 14 6 0 0.995444 1.169554 -0.262876 15 1 0 1.401616 2.078723 0.181184 16 1 0 0.850110 1.256663 -1.338434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5315545 4.1201682 2.4794977 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2856535002 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.913103 -0.001675 0.000418 0.407725 Ang= -48.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556820156 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0101 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 -0.001681111 0.001355298 0.000035963 2 1 0.000487287 -0.000050396 0.000311653 3 1 0.000893376 -0.000151434 0.000210430 4 6 -0.000637273 -0.000153834 -0.000238861 5 1 0.000168925 0.000275577 0.000076508 6 6 0.003218360 -0.000846285 0.000480553 7 1 -0.000991151 0.000085610 0.000288992 8 1 -0.000158880 -0.000227849 0.000060328 9 6 -0.002026201 0.000455657 -0.001075371 10 1 0.000576276 0.000841552 0.000174206 11 1 0.000809398 0.000359135 -0.000296757 12 6 0.000812934 -0.000235919 0.000242236 13 1 -0.000094602 0.000246844 0.000095306 14 6 -0.000337931 -0.001789343 0.000539845 15 1 -0.000173337 -0.000212529 -0.000922068 16 1 -0.000866069 0.000047915 0.000017036 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218360 RMS 0.000822532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001585633 RMS 0.000510458 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 --- -0.04369 0.00805 0.01161 0.01223 0.01647 Eigenvalues --- 0.01814 0.02039 0.02553 0.02611 0.02928 Eigenvalues --- 0.03213 0.03276 0.03488 0.04521 0.05251 Eigenvalues --- 0.05739 0.07276 0.08107 0.08876 0.09333 Eigenvalues --- 0.09609 0.09861 0.10225 0.10801 0.11514 Eigenvalues --- 0.12011 0.12562 0.21103 0.32962 0.33341 Eigenvalues --- 0.33956 0.34300 0.34925 0.35037 0.36089 Eigenvalues --- 0.36270 0.36431 0.36568 0.40924 0.42772 Eigenvalues --- 0.47213 0.51587 Eigenvectors required to have negative eigenvalues: R10 R4 D42 D2 D40 1 -0.41159 0.26247 -0.19823 -0.19168 0.17219 D29 D38 D25 D3 D37 1 -0.17104 0.16970 -0.16413 0.15005 -0.14760 RFO step: Lambda0=2.081821073D-05 Lambda=-3.00599774D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01301423 RMS(Int)= 0.00017801 Iteration 2 RMS(Cart)= 0.00014378 RMS(Int)= 0.00011362 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06008 0.00003 0.00000 -0.00150 -0.00154 2.05854 R2 2.05767 0.00002 0.00000 -0.00073 -0.00073 2.05694 R3 2.66372 0.00111 0.00000 -0.00468 -0.00464 2.65908 R4 4.99031 0.00004 0.00000 0.01588 0.01593 5.00624 R5 2.06067 0.00001 0.00000 0.00015 0.00015 2.06082 R6 2.66080 0.00062 0.00000 -0.00191 -0.00191 2.65889 R7 5.49537 0.00042 0.00000 0.00461 0.00454 5.49990 R8 2.06200 -0.00053 0.00000 -0.00298 -0.00298 2.05901 R9 2.05717 0.00011 0.00000 0.00010 0.00010 2.05727 R10 4.98155 0.00075 0.00000 0.02928 0.02930 5.01085 R11 2.05917 0.00074 0.00000 0.00151 0.00146 2.06063 R12 2.05689 0.00048 0.00000 0.00062 0.00062 2.05752 R13 2.66440 0.00159 0.00000 -0.00376 -0.00372 2.66068 R14 2.06039 0.00012 0.00000 0.00050 0.00050 2.06089 R15 2.65880 0.00126 0.00000 0.00254 0.00255 2.66134 R16 2.06037 -0.00034 0.00000 0.00031 0.00031 2.06068 R17 2.05758 -0.00021 0.00000 -0.00053 -0.00053 2.05705 A1 1.95962 0.00008 0.00000 0.00464 0.00464 1.96426 A2 2.06179 -0.00016 0.00000 -0.00032 -0.00028 2.06150 A3 2.05794 -0.00034 0.00000 0.00009 0.00007 2.05801 A4 1.16669 0.00013 0.00000 0.00957 0.00947 1.17615 A5 2.05533 -0.00023 0.00000 -0.00166 -0.00165 2.05368 A6 2.08558 0.00071 0.00000 0.00654 0.00641 2.09199 A7 1.15248 0.00019 0.00000 0.00245 0.00239 1.15487 A8 2.05100 -0.00032 0.00000 0.00143 0.00140 2.05241 A9 2.11806 -0.00030 0.00000 -0.00063 -0.00066 2.11740 A10 1.14584 0.00069 0.00000 0.01119 0.01117 1.15701 A11 2.05310 0.00112 0.00000 0.00832 0.00823 2.06133 A12 2.05467 0.00009 0.00000 0.00532 0.00523 2.05990 A13 1.96087 -0.00056 0.00000 0.00216 0.00202 1.96290 A14 1.16394 0.00095 0.00000 0.00782 0.00781 1.17174 A15 1.95705 -0.00057 0.00000 0.00341 0.00282 1.95987 A16 2.05039 0.00075 0.00000 0.01804 0.01761 2.06801 A17 2.04641 0.00048 0.00000 0.01334 0.01285 2.05926 A18 1.15614 0.00034 0.00000 0.01611 0.01598 1.17211 A19 1.14817 0.00026 0.00000 0.01121 0.01112 1.15929 A20 2.11838 -0.00028 0.00000 0.00189 0.00186 2.12024 A21 1.14957 0.00072 0.00000 0.00784 0.00783 1.15740 A22 2.05680 -0.00028 0.00000 -0.00340 -0.00343 2.05336 A23 2.08498 0.00085 0.00000 0.01036 0.01017 2.09515 A24 2.05012 -0.00039 0.00000 0.00258 0.00252 2.05264 A25 2.05680 0.00113 0.00000 0.00832 0.00833 2.06513 A26 2.06459 -0.00058 0.00000 -0.00611 -0.00610 2.05850 A27 1.96637 -0.00054 0.00000 -0.00450 -0.00450 1.96186 A28 1.17650 0.00029 0.00000 -0.00344 -0.00345 1.17305 D1 -1.42317 -0.00082 0.00000 -0.01026 -0.01022 -1.43340 D2 2.37406 -0.00010 0.00000 -0.01653 -0.01655 2.35751 D3 -0.39902 -0.00026 0.00000 0.00287 0.00290 -0.39612 D4 -3.08397 -0.00057 0.00000 -0.01228 -0.01222 -3.09619 D5 -2.39175 -0.00004 0.00000 0.00227 0.00235 -2.38939 D6 -2.84817 0.00033 0.00000 -0.00543 -0.00545 -2.85362 D7 0.75006 0.00003 0.00000 -0.02058 -0.02057 0.72950 D8 1.44229 0.00056 0.00000 -0.00603 -0.00600 1.43629 D9 -0.79802 -0.00010 0.00000 0.00456 0.00478 -0.79324 D10 3.10560 -0.00035 0.00000 -0.00796 -0.00800 3.09760 D11 -0.74343 0.00035 0.00000 0.01534 0.01536 -0.72806 D12 0.41954 -0.00068 0.00000 -0.02228 -0.02232 0.39722 D13 2.85370 0.00003 0.00000 0.00102 0.00104 2.85474 D14 2.41090 -0.00069 0.00000 -0.01927 -0.01929 2.39161 D15 -1.43813 0.00001 0.00000 0.00403 0.00408 -1.43406 D16 0.64222 0.00003 0.00000 0.02130 0.02127 0.66349 D17 -1.26025 0.00016 0.00000 0.02038 0.02038 -1.23987 D18 3.12779 0.00020 0.00000 0.01393 0.01397 -3.14142 D19 -1.26069 0.00013 0.00000 0.02192 0.02190 -1.23879 D20 3.12002 0.00026 0.00000 0.02101 0.02101 3.14103 D21 1.22488 0.00029 0.00000 0.01455 0.01460 1.23948 D22 3.12804 0.00009 0.00000 0.01454 0.01455 -3.14060 D23 1.22557 0.00022 0.00000 0.01363 0.01366 1.23923 D24 -0.66957 0.00026 0.00000 0.00717 0.00725 -0.66232 D25 -2.37025 0.00084 0.00000 0.01125 0.01132 -2.35894 D26 1.44264 -0.00004 0.00000 -0.01191 -0.01188 1.43076 D27 0.78732 -0.00029 0.00000 0.00835 0.00832 0.79564 D28 -1.44712 0.00038 0.00000 0.01697 0.01700 -1.43012 D29 2.38850 -0.00063 0.00000 -0.03275 -0.03275 2.35575 D30 -2.40862 0.00052 0.00000 0.01710 0.01733 -2.39129 D31 -0.41752 0.00036 0.00000 0.02440 0.02453 -0.39299 D32 -3.10223 0.00003 0.00000 0.00136 0.00153 -3.10070 D33 1.46246 -0.00015 0.00000 -0.03142 -0.03146 1.43100 D34 -2.82963 -0.00031 0.00000 -0.02412 -0.02426 -2.85389 D35 0.76885 -0.00064 0.00000 -0.04716 -0.04726 0.72159 D36 2.38984 -0.00010 0.00000 -0.00097 -0.00099 2.38885 D37 -1.42904 -0.00028 0.00000 -0.00612 -0.00612 -1.43516 D38 3.08293 0.00022 0.00000 0.01603 0.01604 3.09896 D39 -0.73595 0.00004 0.00000 0.01088 0.01091 -0.72504 D40 0.39651 -0.00013 0.00000 -0.00538 -0.00542 0.39108 D41 2.86081 -0.00031 0.00000 -0.01053 -0.01055 2.85026 D42 -2.35307 0.00055 0.00000 -0.00344 -0.00340 -2.35647 D43 1.42952 0.00078 0.00000 0.00239 0.00240 1.43192 Item Value Threshold Converged? Maximum Force 0.001586 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.040687 0.001800 NO RMS Displacement 0.013034 0.001200 NO Predicted change in Energy=-1.417753D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125726 1.236752 -0.057908 2 1 0 0.286707 2.171279 -0.436337 3 1 0 -0.355936 1.282318 1.004980 4 6 0 0.386670 0.030361 -0.569840 5 1 0 0.869210 0.059497 -1.547378 6 6 0 -0.156926 -1.196826 -0.147667 7 1 0 0.232917 -2.111404 -0.593490 8 1 0 -0.391206 -1.316055 0.908778 9 6 0 -1.971261 1.290272 -0.735976 10 1 0 -2.358393 2.208940 -0.294124 11 1 0 -1.735440 1.407542 -1.792433 12 6 0 -2.512161 0.061367 -0.312184 13 1 0 -2.997501 0.031800 0.663997 14 6 0 -2.002617 -1.147430 -0.824572 15 1 0 -2.414519 -2.083860 -0.447022 16 1 0 -1.772299 -1.194092 -1.887446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089334 0.000000 3 H 1.088487 1.811252 0.000000 4 C 1.407126 2.147404 2.144508 0.000000 5 H 2.143443 2.456287 3.083959 1.090539 0.000000 6 C 2.435433 3.409438 2.741231 1.407023 2.142543 7 H 3.409637 4.285903 3.797262 2.147407 2.455113 8 H 2.742588 3.798736 2.600392 2.145749 3.084395 9 C 1.966886 2.442207 2.374924 2.678584 3.200228 10 H 2.446579 2.649188 2.560495 3.515337 4.075313 11 H 2.372536 2.551739 3.121575 2.809753 2.943039 12 C 2.672313 3.507250 2.806233 2.910424 3.599914 13 H 3.196897 4.071133 2.942436 3.602078 4.454481 14 C 3.129668 4.050378 3.458684 2.675962 3.197892 15 H 4.051722 5.040134 4.204429 3.511649 4.072793 16 H 3.459396 4.203683 4.062612 2.810075 2.943587 6 7 8 9 10 6 C 0.000000 7 H 1.089582 0.000000 8 H 1.088659 1.810779 0.000000 9 C 3.134259 4.055873 3.463342 0.000000 10 H 4.057974 5.046769 4.212172 1.090438 0.000000 11 H 3.461170 4.206527 4.064664 1.088791 1.809763 12 C 2.675303 3.512196 2.808290 1.407971 2.153147 13 H 3.199561 4.075561 2.944386 2.144026 2.463005 14 C 1.966524 2.445456 2.372675 2.439514 3.416603 15 H 2.444008 2.651628 2.553726 3.415369 4.295890 16 H 2.374083 2.556692 3.121084 2.745458 3.803001 11 12 13 14 15 11 H 0.000000 12 C 2.146304 0.000000 13 H 3.085371 1.090577 0.000000 14 C 2.745181 1.408321 2.143879 0.000000 15 H 3.802785 2.151678 2.459725 1.090463 0.000000 16 H 2.603630 2.145933 3.084444 1.088543 1.810789 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 -0.890389 -1.260073 0.254694 2 1 0 -1.207157 -2.201679 -0.192167 3 1 0 -0.752976 -1.334724 1.331888 4 6 0 -1.431238 -0.067054 -0.259303 5 1 0 -1.822279 -0.085603 -1.277152 6 6 0 -1.006644 1.172583 0.253272 7 1 0 -1.412926 2.079280 -0.193968 8 1 0 -0.875125 1.262797 1.330186 9 6 0 1.007679 -1.174515 -0.253889 10 1 0 1.411881 -2.085294 0.189009 11 1 0 0.874506 -1.262866 -1.330887 12 6 0 1.429341 0.066608 0.260112 13 1 0 1.823258 0.085811 1.276881 14 6 0 0.891214 1.262217 -0.253995 15 1 0 1.207410 2.205726 0.192010 16 1 0 0.753623 1.337956 -1.331147 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5144618 4.0711286 2.4588204 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6198935127 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998885 0.000447 0.002089 -0.047170 Ang= 5.41 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556940495 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0102 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 0.000407882 0.000405383 0.000128279 2 1 0.000157570 0.000455001 0.000089720 3 1 -0.000199293 0.000098334 0.000009513 4 6 -0.000333682 0.000182891 -0.000415729 5 1 0.000043236 0.000067516 0.000019039 6 6 -0.000145037 -0.000592846 0.000131846 7 1 -0.000078627 -0.000346226 -0.000031373 8 1 0.000012325 0.000063243 -0.000013380 9 6 0.000437593 -0.000304416 -0.000159084 10 1 0.000003865 -0.000579005 0.000232149 11 1 -0.000013443 -0.000205056 0.000044146 12 6 -0.000440029 -0.000166774 -0.000168911 13 1 0.000126107 0.000038624 0.000031257 14 6 -0.000140265 0.000335873 0.000130054 15 1 -0.000004845 0.000478707 -0.000011337 16 1 0.000166644 0.000068753 -0.000016188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592846 RMS 0.000246002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000760685 RMS 0.000241764 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 --- -0.04101 -0.00358 0.00902 0.01117 0.01281 Eigenvalues --- 0.01835 0.01922 0.02604 0.02739 0.03035 Eigenvalues --- 0.03130 0.03261 0.03498 0.04663 0.05235 Eigenvalues --- 0.05788 0.06667 0.08150 0.08950 0.09462 Eigenvalues --- 0.09726 0.10213 0.10216 0.10926 0.11726 Eigenvalues --- 0.12535 0.14146 0.21239 0.33108 0.33747 Eigenvalues --- 0.33917 0.34331 0.34928 0.35059 0.36090 Eigenvalues --- 0.36272 0.36436 0.36561 0.40773 0.42814 Eigenvalues --- 0.48040 0.51597 Eigenvectors required to have negative eigenvalues: R10 R4 D2 D42 D40 1 -0.40691 0.25090 -0.20905 -0.20098 0.18070 D29 D38 D3 D8 D7 1 -0.17255 0.16623 0.16204 -0.16102 -0.15027 RFO step: Lambda0=9.453532884D-07 Lambda=-3.59544343D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.07971132 RMS(Int)= 0.00458615 Iteration 2 RMS(Cart)= 0.00435257 RMS(Int)= 0.00120536 Iteration 3 RMS(Cart)= 0.00001169 RMS(Int)= 0.00120533 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00120533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05854 0.00022 0.00000 0.01287 0.01269 2.07123 R2 2.05694 0.00005 0.00000 0.00183 0.00183 2.05877 R3 2.65908 0.00062 0.00000 0.02848 0.02816 2.68724 R4 5.00624 -0.00001 0.00000 -0.17391 -0.17304 4.83320 R5 2.06082 0.00001 0.00000 0.00033 0.00033 2.06114 R6 2.65889 0.00076 0.00000 0.00574 0.00569 2.66457 R7 5.49990 -0.00005 0.00000 0.00872 0.00729 5.50719 R8 2.05901 0.00026 0.00000 0.00739 0.00721 2.06622 R9 2.05727 -0.00002 0.00000 0.00302 0.00302 2.06028 R10 5.01085 -0.00008 0.00000 -0.16815 -0.16750 4.84335 R11 2.06063 -0.00021 0.00000 -0.01237 -0.01209 2.04854 R12 2.05752 -0.00006 0.00000 0.00071 0.00071 2.05823 R13 2.66068 -0.00066 0.00000 -0.00183 -0.00164 2.65904 R14 2.06089 -0.00003 0.00000 -0.00114 -0.00114 2.05975 R15 2.66134 -0.00073 0.00000 -0.02598 -0.02567 2.63567 R16 2.06068 -0.00034 0.00000 -0.01181 -0.01164 2.04903 R17 2.05705 0.00004 0.00000 -0.00127 -0.00127 2.05578 A1 1.96426 -0.00033 0.00000 -0.04327 -0.04327 1.92098 A2 2.06150 0.00043 0.00000 0.01308 0.01370 2.07520 A3 2.05801 0.00009 0.00000 0.01291 0.01305 2.07105 A4 1.17615 -0.00054 0.00000 0.01727 0.01511 1.19126 A5 2.05368 -0.00015 0.00000 -0.04462 -0.04306 2.01063 A6 2.09199 0.00020 0.00000 0.00919 0.00706 2.09905 A7 1.15487 0.00035 0.00000 -0.02439 -0.02499 1.12988 A8 2.05241 0.00002 0.00000 0.05002 0.04936 2.10176 A9 2.11740 0.00003 0.00000 0.05586 0.05538 2.17277 A10 1.15701 -0.00015 0.00000 0.01586 0.01362 1.17063 A11 2.06133 0.00033 0.00000 0.05428 0.05610 2.11743 A12 2.05990 -0.00019 0.00000 -0.00431 -0.00448 2.05542 A13 1.96290 -0.00009 0.00000 -0.02933 -0.03076 1.93213 A14 1.17174 -0.00007 0.00000 0.02333 0.02143 1.19317 A15 1.95987 0.00051 0.00000 0.00664 0.00502 1.96488 A16 2.06801 -0.00063 0.00000 -0.03682 -0.03719 2.03081 A17 2.05926 -0.00007 0.00000 -0.01208 -0.01201 2.04725 A18 1.17211 0.00041 0.00000 0.01968 0.02005 1.19216 A19 1.15929 -0.00043 0.00000 -0.06069 -0.06213 1.09717 A20 2.12024 0.00003 0.00000 0.01890 0.01810 2.13834 A21 1.15740 0.00010 0.00000 0.01452 0.01309 1.17049 A22 2.05336 0.00018 0.00000 -0.02217 -0.02136 2.03200 A23 2.09515 -0.00032 0.00000 -0.03171 -0.03344 2.06171 A24 2.05264 0.00006 0.00000 0.04458 0.04472 2.09735 A25 2.06513 -0.00042 0.00000 0.01677 0.01846 2.08359 A26 2.05850 0.00014 0.00000 0.00407 0.00307 2.06157 A27 1.96186 0.00023 0.00000 0.00693 0.00588 1.96775 A28 1.17305 0.00002 0.00000 0.03032 0.02776 1.20082 D1 -1.43340 0.00000 0.00000 -0.05871 -0.05893 -1.49233 D2 2.35751 -0.00028 0.00000 -0.03816 -0.04000 2.31751 D3 -0.39612 0.00011 0.00000 0.04033 0.04067 -0.35545 D4 -3.09619 -0.00004 0.00000 -0.00774 -0.00474 -3.10093 D5 -2.38939 -0.00009 0.00000 -0.02617 -0.02609 -2.41549 D6 -2.85362 -0.00004 0.00000 0.08262 0.08177 -2.77184 D7 0.72950 -0.00019 0.00000 0.03456 0.03637 0.76586 D8 1.43629 -0.00024 0.00000 0.01613 0.01501 1.45130 D9 -0.79324 -0.00006 0.00000 0.07682 0.07801 -0.71523 D10 3.09760 0.00008 0.00000 -0.11417 -0.11531 2.98229 D11 -0.72806 0.00012 0.00000 -0.09444 -0.09441 -0.82247 D12 0.39722 -0.00003 0.00000 -0.13880 -0.13970 0.25751 D13 2.85474 0.00001 0.00000 -0.11907 -0.11879 2.73594 D14 2.39161 -0.00006 0.00000 -0.08064 -0.08008 2.31153 D15 -1.43406 -0.00002 0.00000 -0.06091 -0.05917 -1.49323 D16 0.66349 0.00002 0.00000 0.05564 0.05337 0.71686 D17 -1.23987 0.00002 0.00000 0.11712 0.11638 -1.12349 D18 -3.14142 -0.00010 0.00000 0.06122 0.06015 -3.08127 D19 -1.23879 0.00003 0.00000 0.13550 0.13526 -1.10353 D20 3.14103 0.00004 0.00000 0.19699 0.19827 -2.94388 D21 1.23948 -0.00008 0.00000 0.14109 0.14204 1.38152 D22 -3.14060 0.00010 0.00000 0.08202 0.08031 -3.06029 D23 1.23923 0.00010 0.00000 0.14350 0.14332 1.38255 D24 -0.66232 -0.00002 0.00000 0.08760 0.08709 -0.57523 D25 -2.35894 0.00007 0.00000 -0.04017 -0.03773 -2.39666 D26 1.43076 0.00008 0.00000 -0.06594 -0.06424 1.36652 D27 0.79564 0.00000 0.00000 0.07426 0.07428 0.86992 D28 -1.43012 0.00008 0.00000 -0.03817 -0.03999 -1.47012 D29 2.35575 0.00035 0.00000 0.02578 0.02265 2.37840 D30 -2.39129 0.00004 0.00000 -0.07286 -0.07330 -2.46459 D31 -0.39299 -0.00013 0.00000 -0.06857 -0.06754 -0.46054 D32 -3.10070 0.00003 0.00000 -0.05645 -0.05501 3.12748 D33 1.43100 0.00013 0.00000 -0.01133 -0.01320 1.41779 D34 -2.85389 -0.00004 0.00000 -0.00704 -0.00745 -2.86134 D35 0.72159 0.00013 0.00000 0.00508 0.00509 0.72668 D36 2.38885 0.00014 0.00000 -0.08271 -0.08296 2.30588 D37 -1.43516 0.00014 0.00000 -0.03829 -0.03747 -1.47263 D38 3.09896 -0.00006 0.00000 -0.12739 -0.12952 2.96944 D39 -0.72504 -0.00006 0.00000 -0.08297 -0.08402 -0.80907 D40 0.39108 0.00007 0.00000 -0.09910 -0.09959 0.29150 D41 2.85026 0.00007 0.00000 -0.05468 -0.05409 2.79617 D42 -2.35647 -0.00009 0.00000 -0.04244 -0.04158 -2.39805 D43 1.43192 -0.00008 0.00000 -0.08319 -0.08340 1.34852 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.250462 0.001800 NO RMS Displacement 0.079129 0.001200 NO Predicted change in Energy=-8.498761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170021 1.242971 -0.024313 2 1 0 0.233607 2.209148 -0.348211 3 1 0 -0.401545 1.272433 1.039850 4 6 0 0.380198 0.050591 -0.569881 5 1 0 0.916813 0.175082 -1.511262 6 6 0 -0.149716 -1.205781 -0.210841 7 1 0 0.156823 -2.120184 -0.726029 8 1 0 -0.324041 -1.399774 0.847759 9 6 0 -1.908621 1.257368 -0.762662 10 1 0 -2.323548 2.187771 -0.392076 11 1 0 -1.642400 1.308993 -1.817530 12 6 0 -2.522285 0.075162 -0.309069 13 1 0 -3.023291 0.128723 0.657451 14 6 0 -2.028836 -1.142842 -0.776255 15 1 0 -2.373699 -2.065553 -0.323061 16 1 0 -1.837920 -1.243647 -1.842490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096049 0.000000 3 H 1.089457 1.790968 0.000000 4 C 1.422025 2.174855 2.166854 0.000000 5 H 2.128992 2.440672 3.074153 1.090711 0.000000 6 C 2.455930 3.439120 2.787327 1.410032 2.176089 7 H 3.451093 4.346465 3.865224 2.187817 2.542129 8 H 2.787173 3.842607 2.680223 2.146908 3.095944 9 C 1.888941 2.380503 2.349586 2.594643 3.116861 10 H 2.380247 2.557620 2.565609 3.450999 3.975353 11 H 2.321181 2.547269 3.115394 2.689071 2.815869 12 C 2.641592 3.485737 2.783986 2.914282 3.644536 13 H 3.138073 3.993358 2.885802 3.618866 4.497764 14 C 3.116522 4.066657 3.432181 2.696353 3.309683 15 H 3.986449 5.007169 4.109631 3.481800 4.154483 16 H 3.502987 4.294867 4.086773 2.866118 3.116257 6 7 8 9 10 6 C 0.000000 7 H 1.093397 0.000000 8 H 1.090255 1.796394 0.000000 9 C 3.076582 3.959200 3.487801 0.000000 10 H 4.034177 4.982192 4.290186 1.084042 0.000000 11 H 3.336711 4.023410 4.022344 1.089167 1.807798 12 C 2.698064 3.488699 2.888938 1.407104 2.123558 13 H 3.285158 4.133367 3.107807 2.129097 2.414711 14 C 1.963350 2.394750 2.368493 2.403257 3.365624 15 H 2.387027 2.562988 2.452586 3.383985 4.254179 16 H 2.348136 2.448225 3.090897 2.725088 3.756881 11 12 13 14 15 11 H 0.000000 12 C 2.138221 0.000000 13 H 3.070086 1.089971 0.000000 14 C 2.691668 1.394736 2.159011 0.000000 15 H 3.762418 2.145911 2.489622 1.084302 0.000000 16 H 2.560238 2.135180 3.088399 1.087873 1.808660 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 -1.387802 -0.628821 0.296115 2 1 0 -2.168958 -1.289059 -0.097845 3 1 0 -1.293827 -0.762263 1.373277 4 6 0 -1.258619 0.680781 -0.242780 5 1 0 -1.703818 0.823471 -1.228218 6 6 0 -0.232848 1.536799 0.208018 7 1 0 -0.023912 2.486210 -0.292464 8 1 0 -0.083044 1.627225 1.284140 9 6 0 0.196165 -1.466858 -0.301245 10 1 0 0.087661 -2.482018 0.063207 11 1 0 0.032649 -1.388361 -1.375203 12 6 0 1.251913 -0.715640 0.247396 13 1 0 1.579576 -0.998197 1.247814 14 6 0 1.435972 0.589791 -0.207866 15 1 0 2.133509 1.239866 0.308424 16 1 0 1.411478 0.766811 -1.280960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5469793 4.1396533 2.4869448 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6388920602 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.961555 -0.003103 -0.004229 0.274562 Ang= -31.88 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554209813 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0100 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 -0.004358863 0.000240961 -0.000474643 2 1 0.001536488 -0.004962712 -0.001054769 3 1 -0.001179593 -0.002457925 0.000404023 4 6 0.003917488 -0.000544032 0.002308849 5 1 -0.003162007 -0.004705608 -0.002151378 6 6 0.004769729 0.002929847 0.002264711 7 1 0.005425566 0.004973991 -0.000469403 8 1 -0.002849425 0.002203151 -0.000701153 9 6 0.003812291 0.008386194 -0.002098537 10 1 -0.000749481 0.005546527 -0.000203270 11 1 -0.001652433 0.001420298 -0.000405063 12 6 -0.000770213 -0.000871681 0.004097966 13 1 0.000775210 -0.003424953 0.000782521 14 6 -0.001025301 -0.005943112 -0.001762270 15 1 -0.005308813 -0.002952088 -0.000405928 16 1 0.000819358 0.000161144 -0.000131656 ------------------------------------------------------------------- Cartesian Forces: Max 0.008386194 RMS 0.003065056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012219725 RMS 0.002692282 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 26 27 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 0 Eigenvalues --- -0.04239 0.00694 0.01093 0.01213 0.01286 Eigenvalues --- 0.01842 0.01914 0.02626 0.02734 0.03025 Eigenvalues --- 0.03164 0.03254 0.03496 0.04665 0.05224 Eigenvalues --- 0.05781 0.06666 0.08159 0.08984 0.09575 Eigenvalues --- 0.09685 0.10187 0.10281 0.10901 0.11674 Eigenvalues --- 0.12477 0.14609 0.21248 0.33149 0.33875 Eigenvalues --- 0.33914 0.34452 0.34930 0.35067 0.36090 Eigenvalues --- 0.36271 0.36435 0.36558 0.40791 0.42805 Eigenvalues --- 0.48607 0.51583 Eigenvectors required to have negative eigenvalues: R4 R10 D40 D38 D42 1 0.33275 -0.33263 0.21046 0.20253 -0.19598 D2 D10 D29 D36 D7 1 -0.18427 0.17989 -0.16751 0.16176 -0.15898 RFO step: Lambda0=6.709203296D-04 Lambda=-5.01720137D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05204600 RMS(Int)= 0.00198191 Iteration 2 RMS(Cart)= 0.00201004 RMS(Int)= 0.00061620 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00061619 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07123 -0.00129 0.00000 -0.01161 -0.01173 2.05950 R2 2.05877 0.00058 0.00000 -0.00140 -0.00140 2.05738 R3 2.68724 -0.00344 0.00000 -0.02478 -0.02490 2.66234 R4 4.83320 -0.00068 0.00000 0.11901 0.11941 4.95262 R5 2.06114 -0.00024 0.00000 -0.00070 -0.00070 2.06044 R6 2.66457 -0.00882 0.00000 -0.00395 -0.00414 2.66043 R7 5.50719 0.00006 0.00000 -0.00969 -0.01024 5.49695 R8 2.06622 -0.00296 0.00000 -0.00721 -0.00722 2.05900 R9 2.06028 -0.00061 0.00000 -0.00283 -0.00283 2.05745 R10 4.84335 0.00464 0.00000 0.12342 0.12360 4.96695 R11 2.04854 0.00346 0.00000 0.01108 0.01121 2.05975 R12 2.05823 0.00006 0.00000 -0.00059 -0.00059 2.05764 R13 2.65904 0.01222 0.00000 0.00303 0.00316 2.66220 R14 2.05975 0.00017 0.00000 0.00061 0.00061 2.06036 R15 2.63567 0.00729 0.00000 0.02481 0.02487 2.66054 R16 2.04903 0.00167 0.00000 0.00959 0.00981 2.05885 R17 2.05578 0.00026 0.00000 0.00146 0.00146 2.05724 A1 1.92098 0.00459 0.00000 0.04017 0.04021 1.96119 A2 2.07520 -0.00597 0.00000 -0.01176 -0.01155 2.06365 A3 2.07105 -0.00073 0.00000 -0.00898 -0.00907 2.06199 A4 1.19126 0.00323 0.00000 -0.00086 -0.00200 1.18926 A5 2.01063 0.00225 0.00000 0.03317 0.03407 2.04470 A6 2.09905 -0.00221 0.00000 -0.00738 -0.00830 2.09075 A7 1.12988 -0.00259 0.00000 0.01739 0.01717 1.14705 A8 2.10176 -0.00051 0.00000 -0.03406 -0.03458 2.06718 A9 2.17277 -0.00046 0.00000 -0.03705 -0.03735 2.13542 A10 1.17063 0.00068 0.00000 -0.01035 -0.01138 1.15925 A11 2.11743 -0.00429 0.00000 -0.05256 -0.05190 2.06554 A12 2.05542 0.00063 0.00000 0.00184 0.00186 2.05728 A13 1.93213 0.00339 0.00000 0.03008 0.02910 1.96123 A14 1.19317 0.00125 0.00000 -0.02137 -0.02216 1.17102 A15 1.96488 -0.00359 0.00000 -0.00628 -0.00733 1.95755 A16 2.03081 0.00483 0.00000 0.03806 0.03745 2.06827 A17 2.04725 -0.00018 0.00000 0.00929 0.00910 2.05634 A18 1.19216 -0.00455 0.00000 -0.00956 -0.00912 1.18304 A19 1.09717 0.00293 0.00000 0.05013 0.04941 1.14657 A20 2.13834 -0.00079 0.00000 -0.01625 -0.01680 2.12154 A21 1.17049 0.00013 0.00000 -0.00977 -0.01032 1.16016 A22 2.03200 -0.00101 0.00000 0.01371 0.01433 2.04633 A23 2.06171 0.00283 0.00000 0.02671 0.02598 2.08769 A24 2.09735 -0.00134 0.00000 -0.03289 -0.03312 2.06423 A25 2.08359 0.00339 0.00000 -0.01782 -0.01736 2.06624 A26 2.06157 -0.00049 0.00000 -0.00298 -0.00359 2.05798 A27 1.96775 -0.00200 0.00000 -0.00557 -0.00622 1.96153 A28 1.20082 -0.00193 0.00000 -0.02852 -0.02965 1.17116 D1 -1.49233 0.00044 0.00000 0.04430 0.04448 -1.44785 D2 2.31751 0.00318 0.00000 0.02055 0.01979 2.33730 D3 -0.35545 -0.00248 0.00000 -0.02719 -0.02696 -0.38240 D4 -3.10093 -0.00118 0.00000 0.00204 0.00356 -3.09736 D5 -2.41549 -0.00058 0.00000 0.01960 0.01959 -2.39590 D6 -2.77184 -0.00124 0.00000 -0.07121 -0.07150 -2.84335 D7 0.76586 0.00006 0.00000 -0.04198 -0.04099 0.72488 D8 1.45130 0.00066 0.00000 -0.02442 -0.02496 1.42635 D9 -0.71523 -0.00134 0.00000 -0.05013 -0.04936 -0.76460 D10 2.98229 0.00011 0.00000 0.08447 0.08394 3.06623 D11 -0.82247 0.00096 0.00000 0.06210 0.06228 -0.76019 D12 0.25751 0.00089 0.00000 0.09965 0.09918 0.35669 D13 2.73594 0.00173 0.00000 0.07728 0.07751 2.81345 D14 2.31153 0.00073 0.00000 0.05744 0.05779 2.36932 D15 -1.49323 0.00157 0.00000 0.03507 0.03612 -1.45711 D16 0.71686 -0.00061 0.00000 -0.02440 -0.02556 0.69130 D17 -1.12349 -0.00117 0.00000 -0.07321 -0.07345 -1.19694 D18 -3.08127 0.00022 0.00000 -0.03183 -0.03217 -3.11344 D19 -1.10353 -0.00204 0.00000 -0.08774 -0.08791 -1.19144 D20 -2.94388 -0.00260 0.00000 -0.13655 -0.13580 -3.07968 D21 1.38152 -0.00121 0.00000 -0.09517 -0.09452 1.28700 D22 -3.06029 -0.00189 0.00000 -0.04665 -0.04742 -3.10771 D23 1.38255 -0.00245 0.00000 -0.09546 -0.09531 1.28723 D24 -0.57523 -0.00106 0.00000 -0.05408 -0.05404 -0.62927 D25 -2.39666 -0.00048 0.00000 0.01630 0.01774 -2.37892 D26 1.36652 -0.00057 0.00000 0.04426 0.04549 1.41201 D27 0.86992 0.00008 0.00000 -0.04380 -0.04351 0.82641 D28 -1.47012 -0.00169 0.00000 0.02427 0.02326 -1.44686 D29 2.37840 -0.00280 0.00000 -0.02969 -0.03116 2.34723 D30 -2.46459 0.00012 0.00000 0.05644 0.05616 -2.40843 D31 -0.46054 0.00044 0.00000 0.04847 0.04898 -0.41155 D32 3.12748 -0.00029 0.00000 0.04007 0.04068 -3.11502 D33 1.41779 0.00021 0.00000 0.00544 0.00443 1.42222 D34 -2.86134 0.00054 0.00000 -0.00254 -0.00274 -2.86408 D35 0.72668 -0.00020 0.00000 -0.01093 -0.01105 0.71563 D36 2.30588 -0.00024 0.00000 0.06246 0.06237 2.36825 D37 -1.47263 0.00053 0.00000 0.01669 0.01713 -1.45549 D38 2.96944 0.00128 0.00000 0.10125 0.10028 3.06973 D39 -0.80907 0.00205 0.00000 0.05548 0.05505 -0.75402 D40 0.29150 0.00038 0.00000 0.07952 0.07920 0.37070 D41 2.79617 0.00115 0.00000 0.03375 0.03396 2.83013 D42 -2.39805 0.00275 0.00000 0.02008 0.02052 -2.37753 D43 1.34852 0.00163 0.00000 0.06235 0.06220 1.41073 Item Value Threshold Converged? Maximum Force 0.012220 0.000450 NO RMS Force 0.002692 0.000300 NO Maximum Displacement 0.152952 0.001800 NO RMS Displacement 0.052522 0.001200 NO Predicted change in Energy=-2.611406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137433 1.234796 -0.041259 2 1 0 0.272911 2.178594 -0.399893 3 1 0 -0.380568 1.265167 1.019527 4 6 0 0.384457 0.037476 -0.569377 5 1 0 0.884225 0.096460 -1.536638 6 6 0 -0.157979 -1.198506 -0.169218 7 1 0 0.214294 -2.105221 -0.645090 8 1 0 -0.369591 -1.342826 0.888982 9 6 0 -1.957330 1.284696 -0.751231 10 1 0 -2.346901 2.214642 -0.337136 11 1 0 -1.710563 1.377142 -1.807719 12 6 0 -2.512646 0.067553 -0.309832 13 1 0 -2.998097 0.065337 0.666425 14 6 0 -2.005344 -1.148812 -0.805087 15 1 0 -2.402515 -2.078935 -0.399962 16 1 0 -1.795402 -1.217101 -1.871111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089842 0.000000 3 H 1.088717 1.810011 0.000000 4 C 1.408849 2.150710 2.148745 0.000000 5 H 2.139101 2.449729 3.082135 1.090339 0.000000 6 C 2.436751 3.412284 2.744511 1.407841 2.152432 7 H 3.412337 4.291228 3.805828 2.150777 2.468009 8 H 2.750161 3.804525 2.611281 2.144909 3.086621 9 C 1.954117 2.428264 2.371106 2.659436 3.178554 10 H 2.435034 2.620812 2.570701 3.500615 4.045451 11 H 2.369679 2.560951 3.126459 2.778004 2.906296 12 C 2.660117 3.496274 2.783384 2.908861 3.611734 13 H 3.170465 4.037621 2.900988 3.601341 4.463954 14 C 3.123157 4.052932 3.434589 2.678430 3.230399 15 H 4.029898 5.028366 4.157672 3.503586 4.102077 16 H 3.479802 4.239475 4.064381 2.832006 3.002951 6 7 8 9 10 6 C 0.000000 7 H 1.089575 0.000000 8 H 1.088758 1.809847 0.000000 9 C 3.121330 4.027252 3.480674 0.000000 10 H 4.058221 5.031478 4.250729 1.089972 0.000000 11 H 3.424787 4.145315 4.058156 1.088856 1.808023 12 C 2.677150 3.502791 2.831785 1.408775 2.153650 13 H 3.218986 4.092780 2.990234 2.140042 2.459817 14 C 1.954369 2.422212 2.362880 2.434578 3.412984 15 H 2.422053 2.628396 2.517144 3.411099 4.294397 16 H 2.361766 2.516100 3.109157 2.745787 3.799223 11 12 13 14 15 11 H 0.000000 12 C 2.145233 0.000000 13 H 3.082201 1.090297 0.000000 14 C 2.733607 1.407897 2.150596 0.000000 15 H 3.795398 2.151200 2.467753 1.089496 0.000000 16 H 2.596404 2.145313 3.087105 1.088644 1.809868 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 -0.957563 -1.200071 0.273656 2 1 0 -1.333723 -2.129545 -0.153353 3 1 0 -0.809445 -1.268726 1.350063 4 6 0 -1.431521 0.016504 -0.255649 5 1 0 -1.843484 -0.006861 -1.264897 6 6 0 -0.927708 1.236187 0.234820 7 1 0 -1.257037 2.160131 -0.239569 8 1 0 -0.810899 1.342279 1.312083 9 6 0 0.918170 -1.228982 -0.273485 10 1 0 1.270227 -2.173984 0.140115 11 1 0 0.766151 -1.283210 -1.350313 12 6 0 1.431169 -0.029622 0.258505 13 1 0 1.828120 -0.063276 1.273416 14 6 0 0.968813 1.204782 -0.236116 15 1 0 1.327739 2.118967 0.235516 16 1 0 0.854191 1.311439 -1.313442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5196887 4.0961597 2.4688320 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9228334754 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.969746 0.002780 0.003148 -0.244079 Ang= 28.26 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556780009 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0101 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 -0.000016330 0.000304089 -0.000626477 2 1 0.000664905 -0.000050439 0.000182711 3 1 -0.000194159 -0.000104219 -0.000066860 4 6 0.000731327 0.001331127 0.000561560 5 1 -0.000888093 -0.001151757 -0.000530332 6 6 0.000223510 -0.000315117 0.000031955 7 1 0.001273015 -0.000056745 0.000426846 8 1 -0.000411320 0.000179614 -0.000091095 9 6 -0.000401454 0.000025332 -0.000243024 10 1 -0.000202093 -0.000264194 0.000520704 11 1 0.000068237 -0.000010736 0.000034973 12 6 -0.000179397 0.001207850 -0.000297782 13 1 0.000230684 -0.000959345 0.000202874 14 6 0.000149132 -0.000315099 0.000234542 15 1 -0.001163227 -0.000026299 -0.000329341 16 1 0.000115262 0.000205940 -0.000011254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001331127 RMS 0.000522386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000889922 RMS 0.000237650 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 25 26 27 28 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 0 0 Eigenvalues --- -0.04436 0.00734 0.01063 0.01191 0.01290 Eigenvalues --- 0.01812 0.01923 0.02605 0.02730 0.03007 Eigenvalues --- 0.03105 0.03268 0.03509 0.04668 0.05235 Eigenvalues --- 0.05783 0.06614 0.08125 0.08963 0.09524 Eigenvalues --- 0.09734 0.10225 0.10282 0.10929 0.11734 Eigenvalues --- 0.12476 0.14778 0.21307 0.33145 0.33911 Eigenvalues --- 0.33952 0.34366 0.34929 0.35072 0.36090 Eigenvalues --- 0.36271 0.36437 0.36564 0.40803 0.42817 Eigenvalues --- 0.48629 0.51600 Eigenvectors required to have negative eigenvalues: R10 R4 D40 D42 D38 1 -0.34660 0.34062 0.20256 -0.18995 0.18840 D2 D10 D29 D36 D32 1 -0.17884 0.17498 -0.16426 0.15820 0.15371 RFO step: Lambda0=7.763350530D-08 Lambda=-4.18932869D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02909832 RMS(Int)= 0.00062279 Iteration 2 RMS(Cart)= 0.00060670 RMS(Int)= 0.00015059 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00015059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05950 -0.00007 0.00000 0.00077 0.00076 2.06026 R2 2.05738 -0.00002 0.00000 -0.00003 -0.00003 2.05734 R3 2.66234 -0.00009 0.00000 -0.00098 -0.00094 2.66140 R4 4.95262 0.00038 0.00000 0.04979 0.04994 5.00255 R5 2.06044 0.00000 0.00000 0.00047 0.00047 2.06091 R6 2.66043 0.00020 0.00000 0.00068 0.00076 2.66119 R7 5.49695 0.00009 0.00000 0.00547 0.00517 5.50212 R8 2.05900 0.00000 0.00000 0.00125 0.00119 2.06019 R9 2.05745 -0.00003 0.00000 -0.00017 -0.00017 2.05728 R10 4.96695 0.00089 0.00000 0.04231 0.04247 5.00942 R11 2.05975 -0.00010 0.00000 -0.00159 -0.00162 2.05813 R12 2.05764 -0.00002 0.00000 -0.00062 -0.00062 2.05702 R13 2.66220 -0.00028 0.00000 -0.00302 -0.00301 2.65919 R14 2.06036 0.00008 0.00000 0.00063 0.00063 2.06099 R15 2.66054 0.00013 0.00000 -0.00042 -0.00037 2.66017 R16 2.05885 0.00002 0.00000 0.00049 0.00041 2.05926 R17 2.05724 0.00003 0.00000 0.00005 0.00005 2.05729 A1 1.96119 -0.00002 0.00000 -0.00201 -0.00207 1.95912 A2 2.06365 0.00013 0.00000 0.00253 0.00264 2.06629 A3 2.06199 -0.00017 0.00000 -0.00566 -0.00563 2.05635 A4 1.18926 -0.00023 0.00000 -0.01935 -0.01947 1.16979 A5 2.04470 0.00015 0.00000 0.00914 0.00931 2.05401 A6 2.09075 0.00011 0.00000 0.00342 0.00313 2.09387 A7 1.14705 0.00009 0.00000 0.00916 0.00905 1.15610 A8 2.06718 -0.00032 0.00000 -0.01742 -0.01744 2.04974 A9 2.13542 -0.00028 0.00000 -0.02004 -0.02010 2.11533 A10 1.15925 0.00007 0.00000 -0.00142 -0.00167 1.15759 A11 2.06554 -0.00002 0.00000 -0.00077 -0.00051 2.06503 A12 2.05728 0.00008 0.00000 0.00306 0.00298 2.06026 A13 1.96123 -0.00003 0.00000 -0.00147 -0.00154 1.95969 A14 1.17102 -0.00004 0.00000 0.00203 0.00170 1.17272 A15 1.95755 0.00020 0.00000 0.00774 0.00769 1.96524 A16 2.06827 -0.00024 0.00000 -0.00882 -0.00867 2.05960 A17 2.05634 0.00009 0.00000 0.00347 0.00350 2.05985 A18 1.18304 0.00001 0.00000 -0.00831 -0.00851 1.17453 A19 1.14657 0.00000 0.00000 0.00808 0.00788 1.15445 A20 2.12154 -0.00011 0.00000 -0.00382 -0.00382 2.11772 A21 1.16016 0.00008 0.00000 -0.00345 -0.00365 1.15651 A22 2.04633 0.00011 0.00000 0.00759 0.00768 2.05401 A23 2.08769 0.00008 0.00000 0.00463 0.00434 2.09203 A24 2.06423 -0.00022 0.00000 -0.01279 -0.01268 2.05156 A25 2.06624 0.00009 0.00000 -0.00259 -0.00231 2.06393 A26 2.05798 -0.00014 0.00000 -0.00057 -0.00063 2.05736 A27 1.96153 0.00001 0.00000 0.00145 0.00136 1.96289 A28 1.17116 -0.00001 0.00000 0.00359 0.00325 1.17441 D1 -1.44785 0.00010 0.00000 0.01643 0.01632 -1.43153 D2 2.33730 0.00025 0.00000 0.02601 0.02573 2.36303 D3 -0.38240 -0.00039 0.00000 -0.02173 -0.02172 -0.40412 D4 -3.09736 -0.00017 0.00000 -0.00531 -0.00501 -3.10237 D5 -2.39590 -0.00006 0.00000 0.00047 0.00052 -2.39537 D6 -2.84335 -0.00030 0.00000 -0.01317 -0.01332 -2.85667 D7 0.72488 -0.00008 0.00000 0.00325 0.00339 0.72826 D8 1.42635 0.00003 0.00000 0.00902 0.00892 1.43526 D9 -0.76460 -0.00025 0.00000 -0.02956 -0.02933 -0.79393 D10 3.06623 0.00030 0.00000 0.03166 0.03142 3.09766 D11 -0.76019 0.00033 0.00000 0.03233 0.03225 -0.72794 D12 0.35669 0.00041 0.00000 0.04181 0.04165 0.39834 D13 2.81345 0.00044 0.00000 0.04247 0.04247 2.85593 D14 2.36932 0.00019 0.00000 0.02196 0.02190 2.39122 D15 -1.45711 0.00022 0.00000 0.02263 0.02273 -1.43438 D16 0.69130 -0.00023 0.00000 -0.03111 -0.03127 0.66003 D17 -1.19694 -0.00039 0.00000 -0.04533 -0.04542 -1.24236 D18 -3.11344 -0.00019 0.00000 -0.02922 -0.02937 3.14037 D19 -1.19144 -0.00053 0.00000 -0.05238 -0.05234 -1.24378 D20 -3.07968 -0.00069 0.00000 -0.06660 -0.06648 3.13702 D21 1.28700 -0.00050 0.00000 -0.05049 -0.05044 1.23657 D22 -3.10771 -0.00025 0.00000 -0.03536 -0.03549 3.13998 D23 1.28723 -0.00041 0.00000 -0.04958 -0.04964 1.23760 D24 -0.62927 -0.00021 0.00000 -0.03346 -0.03359 -0.66286 D25 -2.37892 0.00023 0.00000 0.02178 0.02189 -2.35703 D26 1.41201 0.00016 0.00000 0.01947 0.01945 1.43146 D27 0.82641 -0.00026 0.00000 -0.03277 -0.03301 0.79340 D28 -1.44686 0.00020 0.00000 0.01760 0.01749 -1.42937 D29 2.34723 0.00009 0.00000 0.01254 0.01224 2.35947 D30 -2.40843 0.00025 0.00000 0.01941 0.01946 -2.38897 D31 -0.41155 0.00009 0.00000 0.01591 0.01599 -0.39557 D32 -3.11502 0.00022 0.00000 0.02051 0.02079 -3.09423 D33 1.42222 0.00010 0.00000 0.01286 0.01274 1.43496 D34 -2.86408 -0.00006 0.00000 0.00936 0.00926 -2.85482 D35 0.71563 0.00007 0.00000 0.01396 0.01407 0.72970 D36 2.36825 0.00022 0.00000 0.02220 0.02215 2.39040 D37 -1.45549 0.00017 0.00000 0.02019 0.02030 -1.43519 D38 3.06973 0.00021 0.00000 0.02546 0.02516 3.09489 D39 -0.75402 0.00016 0.00000 0.02345 0.02331 -0.73070 D40 0.37070 0.00026 0.00000 0.02500 0.02492 0.39561 D41 2.83013 0.00021 0.00000 0.02298 0.02307 2.85321 D42 -2.37753 0.00020 0.00000 0.01993 0.02011 -2.35741 D43 1.41073 0.00030 0.00000 0.02248 0.02251 1.43324 Item Value Threshold Converged? Maximum Force 0.000890 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.104894 0.001800 NO RMS Displacement 0.029289 0.001200 NO Predicted change in Energy=-2.183614D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126434 1.240242 -0.061077 2 1 0 0.287548 2.177090 -0.434661 3 1 0 -0.357072 1.286323 1.001913 4 6 0 0.385829 0.031391 -0.570703 5 1 0 0.866776 0.057359 -1.549168 6 6 0 -0.156980 -1.196933 -0.146768 7 1 0 0.231456 -2.114312 -0.589583 8 1 0 -0.391284 -1.315566 0.909746 9 6 0 -1.967672 1.287330 -0.735824 10 1 0 -2.355500 2.201096 -0.287729 11 1 0 -1.732705 1.406394 -1.791999 12 6 0 -2.514309 0.061072 -0.314345 13 1 0 -2.997674 0.030918 0.662857 14 6 0 -2.002942 -1.146871 -0.825235 15 1 0 -2.415429 -2.082251 -0.447892 16 1 0 -1.772089 -1.192820 -1.888155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090244 0.000000 3 H 1.088699 1.809073 0.000000 4 C 1.408351 2.152253 2.144732 0.000000 5 H 2.144783 2.463918 3.084829 1.090586 0.000000 6 C 2.438873 3.415337 2.743368 1.408241 2.141974 7 H 3.414738 4.294565 3.800467 2.151332 2.457762 8 H 2.746779 3.803537 2.603746 2.147074 3.084460 9 C 1.961545 2.443029 2.369338 2.672754 3.195067 10 H 2.437898 2.647238 2.548274 3.507503 4.070614 11 H 2.367235 2.552991 3.116524 2.805420 2.938735 12 C 2.675170 3.513177 2.808460 2.911598 3.599519 13 H 3.198525 4.074713 2.943430 3.601356 4.452834 14 C 3.131059 4.055566 3.459449 2.675690 3.195235 15 H 4.053158 5.044626 4.205480 3.511355 4.069842 16 H 3.459218 4.208450 4.062132 2.809090 2.939638 6 7 8 9 10 6 C 0.000000 7 H 1.090207 0.000000 8 H 1.088666 1.809361 0.000000 9 C 3.130042 4.053236 3.459475 0.000000 10 H 4.049687 5.040457 4.202262 1.089113 0.000000 11 H 3.459337 4.207031 4.062992 1.088527 1.811698 12 C 2.677249 3.513870 2.810830 1.407184 2.146073 13 H 3.198853 4.074053 2.944019 2.143778 2.454725 14 C 1.967334 2.446224 2.374039 2.436098 3.409118 15 H 2.444393 2.650869 2.555025 3.411374 4.286759 16 H 2.375084 2.559225 3.122489 2.741763 3.797419 11 12 13 14 15 11 H 0.000000 12 C 2.145754 0.000000 13 H 3.085191 1.090631 0.000000 14 C 2.743506 1.407704 2.142685 0.000000 15 H 3.800446 2.149755 2.457287 1.089711 0.000000 16 H 2.601291 2.144764 3.083384 1.088670 1.810892 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 -0.961142 -1.209368 0.252558 2 1 0 -1.334173 -2.133546 -0.189453 3 1 0 -0.827608 -1.292215 1.329856 4 6 0 -1.431971 0.015354 -0.259133 5 1 0 -1.822032 0.022591 -1.277553 6 6 0 -0.936879 1.229383 0.254834 7 1 0 -1.288787 2.160779 -0.189254 8 1 0 -0.800049 1.311384 1.331749 9 6 0 0.933946 -1.228037 -0.253361 10 1 0 1.284749 -2.156009 0.196053 11 1 0 0.796426 -1.310484 -1.330013 12 6 0 1.433084 -0.015978 0.258439 13 1 0 1.825645 -0.018980 1.275966 14 6 0 0.963268 1.207884 -0.254461 15 1 0 1.334477 2.130459 0.191105 16 1 0 0.829514 1.290596 -1.331713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151379 4.0741861 2.4596740 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6553835324 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000123 0.000930 -0.002576 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556968702 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0102 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 -0.000111942 -0.000187673 0.000645436 2 1 -0.000075119 -0.000352534 -0.000345331 3 1 0.000009307 -0.000103228 0.000065819 4 6 -0.000349137 -0.000662122 -0.000243523 5 1 0.000130649 0.000221914 0.000064221 6 6 0.000350415 0.000340573 0.000168004 7 1 -0.000037058 0.000322094 -0.000220764 8 1 -0.000128605 0.000283123 0.000006866 9 6 0.000392408 0.000575080 -0.000117537 10 1 -0.000195661 0.000681250 -0.000160881 11 1 -0.000261921 0.000049354 -0.000080152 12 6 0.000511580 -0.001225369 0.000460756 13 1 0.000006103 0.000179684 -0.000057524 14 6 -0.000372562 0.000069513 -0.000277640 15 1 -0.000095616 -0.000113739 0.000026326 16 1 0.000227158 -0.000077920 0.000065924 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225369 RMS 0.000334077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001048904 RMS 0.000222843 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 28 29 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 0 0 0 Eigenvalues --- -0.04861 0.00556 0.00804 0.01200 0.01290 Eigenvalues --- 0.01634 0.01922 0.02334 0.02740 0.02833 Eigenvalues --- 0.03096 0.03318 0.03538 0.04565 0.05301 Eigenvalues --- 0.05735 0.06599 0.08149 0.08857 0.09588 Eigenvalues --- 0.09738 0.10251 0.10307 0.11189 0.11787 Eigenvalues --- 0.12537 0.15548 0.21373 0.33167 0.33816 Eigenvalues --- 0.34312 0.34352 0.34931 0.35110 0.36092 Eigenvalues --- 0.36271 0.36439 0.36553 0.41065 0.42874 Eigenvalues --- 0.49778 0.51660 Eigenvectors required to have negative eigenvalues: R4 R10 D2 D38 D3 1 0.35515 -0.31604 -0.20013 0.18806 0.18078 D10 D42 D29 D40 D4 1 0.17933 -0.16969 -0.16361 0.15861 0.15604 RFO step: Lambda0=1.360427917D-06 Lambda=-2.68135677D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00254987 RMS(Int)= 0.00001055 Iteration 2 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000554 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06026 -0.00003 0.00000 -0.00054 -0.00054 2.05972 R2 2.05734 0.00006 0.00000 -0.00029 -0.00029 2.05705 R3 2.66140 -0.00026 0.00000 -0.00118 -0.00118 2.66022 R4 5.00255 -0.00002 0.00000 0.00701 0.00701 5.00956 R5 2.06091 0.00000 0.00000 -0.00006 -0.00006 2.06085 R6 2.66119 -0.00083 0.00000 -0.00163 -0.00163 2.65956 R7 5.50212 -0.00021 0.00000 -0.00107 -0.00107 5.50105 R8 2.06019 -0.00014 0.00000 -0.00042 -0.00042 2.05977 R9 2.05728 0.00001 0.00000 -0.00020 -0.00020 2.05708 R10 5.00942 0.00001 0.00000 0.00708 0.00708 5.01650 R11 2.05813 0.00048 0.00000 0.00122 0.00121 2.05934 R12 2.05702 0.00003 0.00000 0.00010 0.00010 2.05712 R13 2.65919 0.00105 0.00000 0.00026 0.00026 2.65945 R14 2.06099 -0.00006 0.00000 -0.00023 -0.00023 2.06076 R15 2.66017 0.00002 0.00000 -0.00111 -0.00111 2.65907 R16 2.05926 0.00007 0.00000 0.00018 0.00018 2.05944 R17 2.05729 -0.00001 0.00000 -0.00035 -0.00035 2.05694 A1 1.95912 0.00039 0.00000 0.00440 0.00439 1.96352 A2 2.06629 -0.00057 0.00000 -0.00181 -0.00182 2.06447 A3 2.05635 0.00009 0.00000 0.00323 0.00322 2.05957 A4 1.16979 0.00031 0.00000 0.00496 0.00497 1.17477 A5 2.05401 0.00007 0.00000 -0.00126 -0.00127 2.05274 A6 2.09387 -0.00028 0.00000 0.00033 0.00033 2.09420 A7 1.15610 -0.00015 0.00000 0.00166 0.00167 1.15777 A8 2.04974 0.00020 0.00000 0.00332 0.00331 2.05305 A9 2.11533 0.00007 0.00000 0.00282 0.00281 2.11814 A10 1.15759 -0.00008 0.00000 0.00032 0.00032 1.15791 A11 2.06503 -0.00023 0.00000 -0.00131 -0.00131 2.06372 A12 2.06026 -0.00016 0.00000 -0.00075 -0.00075 2.05951 A13 1.95969 0.00037 0.00000 0.00384 0.00384 1.96353 A14 1.17272 0.00013 0.00000 -0.00009 -0.00009 1.17263 A15 1.96524 -0.00036 0.00000 -0.00184 -0.00184 1.96340 A16 2.05960 0.00057 0.00000 0.00448 0.00448 2.06407 A17 2.05985 -0.00018 0.00000 -0.00112 -0.00113 2.05872 A18 1.17453 -0.00032 0.00000 -0.00138 -0.00138 1.17315 A19 1.15445 0.00023 0.00000 0.00281 0.00280 1.15725 A20 2.11772 -0.00002 0.00000 0.00269 0.00268 2.12040 A21 1.15651 0.00001 0.00000 0.00174 0.00174 1.15825 A22 2.05401 -0.00013 0.00000 0.00015 0.00014 2.05415 A23 2.09203 0.00018 0.00000 0.00164 0.00162 2.09365 A24 2.05156 0.00003 0.00000 0.00170 0.00169 2.05325 A25 2.06393 0.00001 0.00000 -0.00067 -0.00068 2.06325 A26 2.05736 0.00017 0.00000 0.00281 0.00281 2.06016 A27 1.96289 -0.00009 0.00000 0.00162 0.00161 1.96450 A28 1.17441 -0.00020 0.00000 -0.00141 -0.00141 1.17300 D1 -1.43153 -0.00002 0.00000 0.00075 0.00077 -1.43076 D2 2.36303 0.00005 0.00000 -0.00880 -0.00879 2.35424 D3 -0.40412 0.00010 0.00000 0.01207 0.01207 -0.39205 D4 -3.10237 0.00006 0.00000 0.00540 0.00540 -3.09697 D5 -2.39537 0.00009 0.00000 0.00787 0.00787 -2.38750 D6 -2.85667 0.00007 0.00000 0.00170 0.00170 -2.85497 D7 0.72826 0.00004 0.00000 -0.00497 -0.00497 0.72329 D8 1.43526 0.00006 0.00000 -0.00250 -0.00249 1.43277 D9 -0.79393 -0.00003 0.00000 -0.00094 -0.00093 -0.79486 D10 3.09766 -0.00004 0.00000 0.00145 0.00146 3.09912 D11 -0.72794 0.00007 0.00000 0.00558 0.00559 -0.72236 D12 0.39834 -0.00004 0.00000 -0.00407 -0.00407 0.39427 D13 2.85593 0.00006 0.00000 0.00006 0.00005 2.85598 D14 2.39122 -0.00004 0.00000 -0.00152 -0.00152 2.38970 D15 -1.43438 0.00007 0.00000 0.00261 0.00261 -1.43178 D16 0.66003 0.00007 0.00000 0.00395 0.00395 0.66398 D17 -1.24236 0.00011 0.00000 0.00308 0.00308 -1.23927 D18 3.14037 0.00006 0.00000 0.00087 0.00088 3.14125 D19 -1.24378 0.00007 0.00000 0.00536 0.00537 -1.23841 D20 3.13702 0.00011 0.00000 0.00450 0.00450 3.14152 D21 1.23657 0.00006 0.00000 0.00229 0.00229 1.23885 D22 3.13998 -0.00011 0.00000 0.00195 0.00196 -3.14125 D23 1.23760 -0.00007 0.00000 0.00109 0.00109 1.23868 D24 -0.66286 -0.00012 0.00000 -0.00112 -0.00112 -0.66398 D25 -2.35703 -0.00009 0.00000 0.00104 0.00104 -2.35600 D26 1.43146 -0.00001 0.00000 -0.00130 -0.00130 1.43015 D27 0.79340 0.00007 0.00000 0.00269 0.00270 0.79609 D28 -1.42937 -0.00030 0.00000 -0.00053 -0.00053 -1.42990 D29 2.35947 -0.00026 0.00000 -0.00212 -0.00211 2.35737 D30 -2.38897 -0.00007 0.00000 -0.00212 -0.00212 -2.39109 D31 -0.39557 0.00003 0.00000 0.00200 0.00200 -0.39356 D32 -3.09423 -0.00016 0.00000 -0.00694 -0.00694 -3.10117 D33 1.43496 0.00002 0.00000 -0.00369 -0.00368 1.43128 D34 -2.85482 0.00012 0.00000 0.00044 0.00044 -2.85438 D35 0.72970 -0.00008 0.00000 -0.00850 -0.00850 0.72120 D36 2.39040 -0.00005 0.00000 -0.00154 -0.00154 2.38886 D37 -1.43519 0.00005 0.00000 0.00471 0.00471 -1.43048 D38 3.09489 0.00013 0.00000 0.00368 0.00368 3.09857 D39 -0.73070 0.00023 0.00000 0.00993 0.00994 -0.72077 D40 0.39561 -0.00002 0.00000 -0.00487 -0.00487 0.39074 D41 2.85321 0.00008 0.00000 0.00138 0.00138 2.85459 D42 -2.35741 0.00012 0.00000 0.00221 0.00221 -2.35520 D43 1.43324 -0.00007 0.00000 -0.00422 -0.00422 1.42901 Item Value Threshold Converged? Maximum Force 0.001049 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.008917 0.001800 NO RMS Displacement 0.002551 0.001200 NO Predicted change in Energy=-1.274388D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122962 1.238750 -0.057718 2 1 0 0.288185 2.174572 -0.436143 3 1 0 -0.355412 1.285287 1.004698 4 6 0 0.386179 0.030705 -0.570651 5 1 0 0.869240 0.060219 -1.547937 6 6 0 -0.155750 -1.197201 -0.147239 7 1 0 0.232314 -2.113224 -0.592631 8 1 0 -0.391236 -1.314817 0.909016 9 6 0 -1.970497 1.287983 -0.736128 10 1 0 -2.358695 2.204507 -0.292448 11 1 0 -1.734577 1.404067 -1.792477 12 6 0 -2.513216 0.060622 -0.312341 13 1 0 -2.998467 0.031112 0.663809 14 6 0 -2.004956 -1.146985 -0.825505 15 1 0 -2.418146 -2.081900 -0.447497 16 1 0 -1.770484 -1.193235 -1.887429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089959 0.000000 3 H 1.088543 1.811371 0.000000 4 C 1.407727 2.150317 2.146079 0.000000 5 H 2.143397 2.458496 3.084884 1.090554 0.000000 6 C 2.437816 3.413122 2.744006 1.407380 2.143284 7 H 3.412929 4.291015 3.800889 2.149556 2.458076 8 H 2.743583 3.800908 2.602111 2.145744 3.084825 9 C 1.968768 2.444929 2.374653 2.676201 3.198522 10 H 2.446689 2.650947 2.557479 3.512428 4.073548 11 H 2.373609 2.554386 3.120960 2.806526 2.940338 12 C 2.676963 3.511689 2.809006 2.911032 3.601070 13 H 3.201175 4.075095 2.945319 3.602738 4.455539 14 C 3.134187 4.054977 3.462164 2.677579 3.200039 15 H 4.055430 5.043998 4.207338 3.513190 4.075114 16 H 3.460739 4.205529 4.063237 2.807691 2.941861 6 7 8 9 10 6 C 0.000000 7 H 1.089985 0.000000 8 H 1.088560 1.811412 0.000000 9 C 3.133087 4.054772 3.460510 0.000000 10 H 4.055327 5.044427 4.207143 1.089756 0.000000 11 H 3.459205 4.204715 4.061399 1.088581 1.811165 12 C 2.677130 3.513133 2.808264 1.407322 2.149539 13 H 3.201186 4.076122 2.944368 2.143892 2.459143 14 C 1.970312 2.448107 2.375042 2.436851 3.412005 15 H 2.447710 2.654616 2.556738 3.411716 4.289623 16 H 2.373950 2.556185 3.120450 2.742615 3.799290 11 12 13 14 15 11 H 0.000000 12 C 2.145210 0.000000 13 H 3.084764 1.090509 0.000000 14 C 2.741533 1.407117 2.143136 0.000000 15 H 3.798448 2.148885 2.456948 1.089809 0.000000 16 H 2.599285 2.145858 3.084766 1.088484 1.811793 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 -0.959990 -1.212174 0.254387 2 1 0 -1.325981 -2.136414 -0.192649 3 1 0 -0.824550 -1.295385 1.331261 4 6 0 -1.432125 0.010227 -0.259929 5 1 0 -1.824123 0.012761 -1.277592 6 6 0 -0.942815 1.225581 0.254083 7 1 0 -1.297684 2.154507 -0.192270 8 1 0 -0.805383 1.306655 1.330885 9 6 0 0.941913 -1.225071 -0.254186 10 1 0 1.297076 -2.154436 0.190457 11 1 0 0.804042 -1.304613 -1.331068 12 6 0 1.431981 -0.010270 0.260251 13 1 0 1.826263 -0.012753 1.276983 14 6 0 0.960748 1.211707 -0.254230 15 1 0 1.328820 2.135069 0.192546 16 1 0 0.823253 1.294601 -1.330808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147208 4.0656478 2.4571919 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5721339991 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000051 0.000226 -0.001892 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.556980887 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0102 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 -0.000225377 0.000002014 -0.000137944 2 1 0.000084302 -0.000098408 0.000055676 3 1 0.000001291 -0.000040513 0.000015936 4 6 -0.000155207 0.000062938 0.000021921 5 1 -0.000023551 -0.000015051 0.000004622 6 6 0.000214460 0.000024625 0.000083394 7 1 -0.000087269 0.000058310 0.000009754 8 1 -0.000009575 0.000032819 -0.000008206 9 6 0.000148497 0.000130949 -0.000074892 10 1 0.000008471 0.000067610 0.000058882 11 1 -0.000030893 0.000001535 0.000007713 12 6 -0.000027358 -0.000088057 -0.000058602 13 1 0.000074402 0.000047746 0.000029274 14 6 0.000058679 -0.000116855 0.000087984 15 1 0.000043131 -0.000083186 -0.000066000 16 1 -0.000074004 0.000013524 -0.000029512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225377 RMS 0.000079830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194112 RMS 0.000051793 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 28 29 30 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 0 0 0 0 Eigenvalues --- -0.05133 0.00716 0.00768 0.01137 0.01234 Eigenvalues --- 0.01626 0.02040 0.02295 0.02580 0.02836 Eigenvalues --- 0.02960 0.03217 0.03664 0.04565 0.05271 Eigenvalues --- 0.05738 0.06166 0.08179 0.08775 0.09549 Eigenvalues --- 0.09753 0.10299 0.10350 0.11264 0.11764 Eigenvalues --- 0.12591 0.15990 0.21424 0.33183 0.33846 Eigenvalues --- 0.34337 0.34464 0.34936 0.35151 0.36093 Eigenvalues --- 0.36273 0.36441 0.36563 0.41048 0.42862 Eigenvalues --- 0.50043 0.51698 Eigenvectors required to have negative eigenvalues: R10 R4 D42 D38 D25 1 -0.33029 0.32482 -0.17347 0.17321 -0.17217 D2 D12 D10 D29 D31 1 -0.17139 0.16934 0.16797 -0.16354 0.15826 RFO step: Lambda0=4.806557408D-07 Lambda=-3.09107744D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131155 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05972 -0.00003 0.00000 -0.00033 -0.00033 2.05939 R2 2.05705 0.00002 0.00000 0.00006 0.00006 2.05711 R3 2.66022 -0.00010 0.00000 -0.00058 -0.00058 2.65964 R4 5.00956 -0.00007 0.00000 0.00030 0.00030 5.00987 R5 2.06085 -0.00002 0.00000 -0.00004 -0.00004 2.06081 R6 2.65956 -0.00011 0.00000 0.00025 0.00025 2.65981 R7 5.50105 -0.00012 0.00000 -0.00198 -0.00197 5.49908 R8 2.05977 -0.00004 0.00000 -0.00017 -0.00017 2.05960 R9 2.05708 -0.00001 0.00000 0.00002 0.00002 2.05710 R10 5.01650 -0.00002 0.00000 -0.00880 -0.00880 5.00770 R11 2.05934 0.00008 0.00000 0.00023 0.00023 2.05957 R12 2.05712 -0.00001 0.00000 -0.00002 -0.00002 2.05710 R13 2.65945 0.00019 0.00000 0.00021 0.00021 2.65966 R14 2.06076 -0.00001 0.00000 -0.00005 -0.00005 2.06071 R15 2.65907 0.00013 0.00000 0.00070 0.00070 2.65977 R16 2.05944 0.00003 0.00000 0.00008 0.00008 2.05952 R17 2.05694 0.00001 0.00000 0.00017 0.00017 2.05710 A1 1.96352 0.00007 0.00000 0.00034 0.00034 1.96386 A2 2.06447 -0.00012 0.00000 -0.00091 -0.00091 2.06356 A3 2.05957 -0.00002 0.00000 -0.00053 -0.00053 2.05904 A4 1.17477 -0.00002 0.00000 -0.00153 -0.00153 1.17323 A5 2.05274 0.00002 0.00000 0.00036 0.00036 2.05311 A6 2.09420 -0.00001 0.00000 -0.00055 -0.00055 2.09365 A7 1.15777 -0.00003 0.00000 -0.00005 -0.00005 1.15772 A8 2.05305 0.00000 0.00000 -0.00021 -0.00021 2.05284 A9 2.11814 0.00000 0.00000 -0.00080 -0.00080 2.11734 A10 1.15791 0.00004 0.00000 -0.00039 -0.00039 1.15753 A11 2.06372 -0.00001 0.00000 0.00042 0.00042 2.06414 A12 2.05951 -0.00001 0.00000 -0.00045 -0.00045 2.05906 A13 1.96353 0.00003 0.00000 0.00025 0.00025 1.96378 A14 1.17263 0.00007 0.00000 0.00141 0.00141 1.17404 A15 1.96340 -0.00001 0.00000 0.00013 0.00013 1.96354 A16 2.06407 0.00001 0.00000 -0.00009 -0.00009 2.06398 A17 2.05872 0.00000 0.00000 0.00029 0.00029 2.05901 A18 1.17315 -0.00007 0.00000 0.00035 0.00035 1.17351 A19 1.15725 0.00000 0.00000 0.00033 0.00033 1.15758 A20 2.12040 -0.00005 0.00000 -0.00255 -0.00255 2.11785 A21 1.15825 0.00004 0.00000 -0.00083 -0.00083 1.15742 A22 2.05415 -0.00004 0.00000 -0.00106 -0.00106 2.05309 A23 2.09365 0.00004 0.00000 -0.00015 -0.00015 2.09350 A24 2.05325 -0.00001 0.00000 -0.00013 -0.00013 2.05312 A25 2.06325 0.00013 0.00000 0.00076 0.00076 2.06401 A26 2.06016 -0.00007 0.00000 -0.00130 -0.00130 2.05887 A27 1.96450 -0.00005 0.00000 -0.00078 -0.00078 1.96373 A28 1.17300 0.00000 0.00000 0.00083 0.00083 1.17383 D1 -1.43076 -0.00002 0.00000 0.00001 0.00001 -1.43076 D2 2.35424 0.00010 0.00000 0.00174 0.00174 2.35598 D3 -0.39205 -0.00008 0.00000 -0.00281 -0.00281 -0.39486 D4 -3.09697 -0.00010 0.00000 -0.00176 -0.00176 -3.09874 D5 -2.38750 -0.00007 0.00000 -0.00177 -0.00177 -2.38927 D6 -2.85497 0.00001 0.00000 -0.00128 -0.00128 -2.85625 D7 0.72329 -0.00002 0.00000 -0.00024 -0.00024 0.72305 D8 1.43277 0.00002 0.00000 -0.00025 -0.00025 1.43252 D9 -0.79486 -0.00004 0.00000 -0.00086 -0.00086 -0.79572 D10 3.09912 -0.00001 0.00000 -0.00061 -0.00061 3.09850 D11 -0.72236 0.00002 0.00000 -0.00019 -0.00019 -0.72255 D12 0.39427 -0.00004 0.00000 0.00029 0.00029 0.39456 D13 2.85598 0.00000 0.00000 0.00071 0.00071 2.85669 D14 2.38970 -0.00002 0.00000 -0.00073 -0.00073 2.38897 D15 -1.43178 0.00002 0.00000 -0.00031 -0.00031 -1.43208 D16 0.66398 -0.00001 0.00000 -0.00027 -0.00027 0.66371 D17 -1.23927 0.00003 0.00000 0.00019 0.00019 -1.23908 D18 3.14125 0.00002 0.00000 0.00011 0.00011 3.14136 D19 -1.23841 -0.00002 0.00000 -0.00089 -0.00089 -1.23930 D20 3.14152 0.00002 0.00000 -0.00042 -0.00042 3.14110 D21 1.23885 0.00001 0.00000 -0.00050 -0.00050 1.23835 D22 -3.14125 -0.00003 0.00000 -0.00064 -0.00064 3.14129 D23 1.23868 0.00001 0.00000 -0.00018 -0.00018 1.23850 D24 -0.66398 -0.00001 0.00000 -0.00026 -0.00026 -0.66424 D25 -2.35600 0.00003 0.00000 0.00058 0.00058 -2.35542 D26 1.43015 0.00001 0.00000 0.00044 0.00044 1.43059 D27 0.79609 -0.00003 0.00000 -0.00102 -0.00102 0.79507 D28 -1.42990 -0.00003 0.00000 -0.00077 -0.00077 -1.43066 D29 2.35737 -0.00004 0.00000 -0.00136 -0.00137 2.35600 D30 -2.39109 0.00002 0.00000 0.00196 0.00196 -2.38913 D31 -0.39356 -0.00002 0.00000 -0.00060 -0.00060 -0.39416 D32 -3.10117 0.00001 0.00000 0.00276 0.00276 -3.09841 D33 1.43128 0.00002 0.00000 0.00139 0.00139 1.43268 D34 -2.85438 -0.00002 0.00000 -0.00117 -0.00117 -2.85554 D35 0.72120 0.00001 0.00000 0.00220 0.00220 0.72340 D36 2.38886 -0.00001 0.00000 0.00056 0.00056 2.38942 D37 -1.43048 -0.00002 0.00000 -0.00173 -0.00173 -1.43221 D38 3.09857 -0.00001 0.00000 0.00019 0.00019 3.09876 D39 -0.72077 -0.00003 0.00000 -0.00210 -0.00210 -0.72287 D40 0.39074 0.00003 0.00000 0.00378 0.00378 0.39452 D41 2.85459 0.00001 0.00000 0.00149 0.00149 2.85608 D42 -2.35520 0.00006 0.00000 -0.00064 -0.00064 -2.35584 D43 1.42901 0.00008 0.00000 0.00177 0.00177 1.43078 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.005100 0.001800 NO RMS Displacement 0.001312 0.001200 NO Predicted change in Energy=-1.305410D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123774 1.238580 -0.058150 2 1 0 0.289019 2.173709 -0.435989 3 1 0 -0.356464 1.284667 1.004265 4 6 0 0.385515 0.030777 -0.570659 5 1 0 0.867914 0.059604 -1.548271 6 6 0 -0.156858 -1.196863 -0.146613 7 1 0 0.230300 -2.113371 -0.591571 8 1 0 -0.392211 -1.313441 0.909798 9 6 0 -1.970572 1.288154 -0.736528 10 1 0 -2.357958 2.204425 -0.291312 11 1 0 -1.735775 1.405210 -1.793012 12 6 0 -2.512880 0.060441 -0.312870 13 1 0 -2.995769 0.031170 0.664430 14 6 0 -2.003197 -1.147160 -0.825654 15 1 0 -2.415615 -2.082802 -0.448472 16 1 0 -1.770158 -1.192639 -1.888016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089783 0.000000 3 H 1.088575 1.811457 0.000000 4 C 1.407419 2.149326 2.145497 0.000000 5 H 2.143336 2.457993 3.084692 1.090534 0.000000 6 C 2.437273 3.412228 2.742691 1.407509 2.143248 7 H 3.412547 4.290303 3.799690 2.149860 2.458382 8 H 2.742589 3.799399 2.600071 2.145585 3.084683 9 C 1.968075 2.445462 2.373967 2.675754 3.197697 10 H 2.445159 2.651106 2.555475 3.511328 4.072647 11 H 2.374039 2.555757 3.121184 2.807684 2.941046 12 C 2.675953 3.511652 2.807793 2.909987 3.599442 13 H 3.198174 4.073233 2.941542 3.599795 4.452516 14 C 3.132579 4.053920 3.460363 2.675538 3.197145 15 H 4.054191 5.043122 4.205995 3.511193 4.071980 16 H 3.459742 4.204865 4.062126 2.806974 2.939892 6 7 8 9 10 6 C 0.000000 7 H 1.089892 0.000000 8 H 1.088571 1.811496 0.000000 9 C 3.132550 4.054038 3.459756 0.000000 10 H 4.053953 5.043074 4.205021 1.089879 0.000000 11 H 3.460404 4.205868 4.062193 1.088572 1.811342 12 C 2.675685 3.511149 2.807081 1.407432 2.149682 13 H 3.197697 4.072360 2.940527 2.143296 2.458308 14 C 1.967876 2.444764 2.373756 2.437163 3.412403 15 H 2.444993 2.649959 2.555577 3.412387 4.290493 16 H 2.373866 2.555455 3.121073 2.742339 3.799344 11 12 13 14 15 11 H 0.000000 12 C 2.145487 0.000000 13 H 3.084573 1.090483 0.000000 14 C 2.742606 1.407488 2.143364 0.000000 15 H 3.799500 2.149729 2.458455 1.089853 0.000000 16 H 2.599813 2.145444 3.084608 1.088572 1.811434 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 -0.951672 -1.217928 0.254054 2 1 0 -1.313438 -2.143866 -0.192479 3 1 0 -0.815790 -1.299660 1.331017 4 6 0 -1.431494 0.001147 -0.260199 5 1 0 -1.822530 0.001766 -1.278214 6 6 0 -0.949569 1.219344 0.254415 7 1 0 -1.309270 2.146435 -0.191660 8 1 0 -0.813087 1.300409 1.331349 9 6 0 0.949690 -1.219339 -0.254022 10 1 0 1.309590 -2.146199 0.192340 11 1 0 0.813775 -1.300871 -1.330994 12 6 0 1.431583 -0.001055 0.260203 13 1 0 1.823128 -0.001212 1.277967 14 6 0 0.951398 1.217823 -0.254366 15 1 0 1.312841 2.144293 0.191496 16 1 0 0.815173 1.298942 -1.331330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148292 4.0700155 2.4589929 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6207426679 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000035 0.000060 -0.003185 Ang= 0.37 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.556982860 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0102 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 -0.000010214 -0.000028139 -0.000019860 2 1 0.000007154 0.000071043 0.000018073 3 1 0.000006641 0.000010132 -0.000004153 4 6 -0.000035576 -0.000085987 -0.000040553 5 1 0.000019320 0.000013151 0.000012221 6 6 -0.000051271 -0.000007597 -0.000058890 7 1 0.000035970 0.000021054 0.000040658 8 1 0.000025842 -0.000009117 0.000002954 9 6 -0.000001652 0.000070018 0.000015275 10 1 -0.000025062 -0.000005962 -0.000023026 11 1 0.000014351 -0.000002640 0.000000669 12 6 0.000044543 -0.000012750 0.000025548 13 1 -0.000012397 -0.000004676 0.000026878 14 6 0.000016808 -0.000004925 0.000029373 15 1 -0.000028797 -0.000007211 -0.000023739 16 1 -0.000005660 -0.000016394 -0.000001426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085987 RMS 0.000029348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059625 RMS 0.000016728 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 28 29 30 31 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 0 0 0 0 0 Eigenvalues --- -0.04780 0.00679 0.00821 0.01206 0.01287 Eigenvalues --- 0.01677 0.01986 0.02223 0.02661 0.02841 Eigenvalues --- 0.02944 0.03258 0.03676 0.04543 0.05238 Eigenvalues --- 0.05729 0.05843 0.08185 0.08752 0.09597 Eigenvalues --- 0.09786 0.10284 0.10374 0.11338 0.11772 Eigenvalues --- 0.12658 0.16025 0.21458 0.33194 0.33910 Eigenvalues --- 0.34362 0.34520 0.34941 0.35181 0.36094 Eigenvalues --- 0.36274 0.36443 0.36568 0.41083 0.42862 Eigenvalues --- 0.50239 0.51748 Eigenvectors required to have negative eigenvalues: R10 R4 D38 D29 D10 1 -0.34310 0.33016 0.17258 -0.17236 0.17093 D2 D42 D25 D12 D31 1 -0.16900 -0.16864 -0.16601 0.16079 0.15909 RFO step: Lambda0=4.605732122D-09 Lambda=-2.82862337D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025257 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05939 0.00006 0.00000 0.00019 0.00019 2.05958 R2 2.05711 0.00000 0.00000 0.00002 0.00002 2.05713 R3 2.65964 0.00005 0.00000 0.00024 0.00024 2.65987 R4 5.00987 0.00000 0.00000 -0.00011 -0.00011 5.00976 R5 2.06081 0.00000 0.00000 -0.00001 -0.00001 2.06080 R6 2.65981 0.00000 0.00000 -0.00003 -0.00003 2.65978 R7 5.49908 -0.00002 0.00000 -0.00024 -0.00024 5.49884 R8 2.05960 -0.00003 0.00000 -0.00007 -0.00007 2.05953 R9 2.05710 0.00000 0.00000 0.00001 0.00001 2.05711 R10 5.00770 0.00001 0.00000 0.00147 0.00147 5.00916 R11 2.05957 -0.00001 0.00000 -0.00006 -0.00006 2.05952 R12 2.05710 0.00000 0.00000 0.00002 0.00002 2.05712 R13 2.65966 0.00005 0.00000 0.00010 0.00010 2.65976 R14 2.06071 0.00003 0.00000 0.00006 0.00006 2.06077 R15 2.65977 0.00003 0.00000 0.00004 0.00004 2.65981 R16 2.05952 0.00000 0.00000 0.00005 0.00005 2.05957 R17 2.05710 0.00000 0.00000 0.00001 0.00001 2.05712 A1 1.96386 -0.00003 0.00000 -0.00045 -0.00045 1.96340 A2 2.06356 0.00005 0.00000 0.00038 0.00038 2.06394 A3 2.05904 -0.00001 0.00000 -0.00014 -0.00014 2.05891 A4 1.17323 0.00002 0.00000 0.00014 0.00014 1.17337 A5 2.05311 0.00000 0.00000 -0.00005 -0.00005 2.05306 A6 2.09365 0.00000 0.00000 -0.00003 -0.00003 2.09362 A7 1.15772 -0.00001 0.00000 -0.00015 -0.00015 1.15757 A8 2.05284 0.00001 0.00000 0.00022 0.00022 2.05306 A9 2.11734 0.00002 0.00000 0.00055 0.00055 2.11788 A10 1.15753 0.00001 0.00000 0.00001 0.00001 1.15753 A11 2.06414 -0.00001 0.00000 -0.00022 -0.00022 2.06392 A12 2.05906 0.00000 0.00000 -0.00005 -0.00005 2.05901 A13 1.96378 -0.00001 0.00000 -0.00023 -0.00023 1.96355 A14 1.17404 -0.00001 0.00000 -0.00046 -0.00046 1.17358 A15 1.96354 0.00000 0.00000 -0.00014 -0.00014 1.96340 A16 2.06398 -0.00001 0.00000 -0.00006 -0.00006 2.06392 A17 2.05901 0.00001 0.00000 -0.00009 -0.00009 2.05893 A18 1.17351 -0.00001 0.00000 -0.00019 -0.00019 1.17332 A19 1.15758 0.00002 0.00000 -0.00003 -0.00003 1.15755 A20 2.11785 0.00001 0.00000 0.00030 0.00030 2.11815 A21 1.15742 -0.00001 0.00000 0.00005 0.00005 1.15747 A22 2.05309 -0.00001 0.00000 0.00003 0.00003 2.05312 A23 2.09350 0.00002 0.00000 0.00004 0.00004 2.09354 A24 2.05312 0.00000 0.00000 0.00005 0.00005 2.05317 A25 2.06401 0.00000 0.00000 0.00004 0.00004 2.06406 A26 2.05887 0.00001 0.00000 0.00006 0.00006 2.05892 A27 1.96373 -0.00002 0.00000 -0.00029 -0.00029 1.96344 A28 1.17383 -0.00001 0.00000 -0.00029 -0.00029 1.17354 D1 -1.43076 0.00001 0.00000 -0.00031 -0.00031 -1.43107 D2 2.35598 0.00000 0.00000 0.00006 0.00006 2.35604 D3 -0.39486 0.00001 0.00000 0.00018 0.00018 -0.39468 D4 -3.09874 -0.00001 0.00000 -0.00024 -0.00024 -3.09898 D5 -2.38927 -0.00001 0.00000 -0.00041 -0.00041 -2.38968 D6 -2.85625 0.00001 0.00000 0.00068 0.00068 -2.85557 D7 0.72305 -0.00001 0.00000 0.00026 0.00026 0.72331 D8 1.43252 -0.00001 0.00000 0.00009 0.00009 1.43261 D9 -0.79572 0.00002 0.00000 0.00076 0.00076 -0.79496 D10 3.09850 0.00002 0.00000 0.00047 0.00047 3.09897 D11 -0.72255 -0.00001 0.00000 -0.00037 -0.00037 -0.72292 D12 0.39456 0.00001 0.00000 0.00011 0.00011 0.39467 D13 2.85669 -0.00002 0.00000 -0.00073 -0.00073 2.85596 D14 2.38897 0.00003 0.00000 0.00069 0.00069 2.38966 D15 -1.43208 0.00000 0.00000 -0.00015 -0.00015 -1.43223 D16 0.66371 -0.00001 0.00000 -0.00001 -0.00001 0.66370 D17 -1.23908 -0.00001 0.00000 0.00004 0.00004 -1.23904 D18 3.14136 0.00000 0.00000 0.00004 0.00004 3.14140 D19 -1.23930 0.00000 0.00000 0.00026 0.00026 -1.23904 D20 3.14110 0.00000 0.00000 0.00031 0.00031 3.14141 D21 1.23835 0.00001 0.00000 0.00031 0.00031 1.23866 D22 3.14129 0.00000 0.00000 0.00013 0.00013 3.14142 D23 1.23850 0.00000 0.00000 0.00018 0.00018 1.23869 D24 -0.66424 0.00001 0.00000 0.00018 0.00018 -0.66406 D25 -2.35542 -0.00001 0.00000 -0.00036 -0.00036 -2.35578 D26 1.43059 0.00001 0.00000 0.00038 0.00038 1.43097 D27 0.79507 -0.00001 0.00000 -0.00032 -0.00032 0.79475 D28 -1.43066 -0.00001 0.00000 -0.00022 -0.00022 -1.43088 D29 2.35600 -0.00001 0.00000 0.00022 0.00022 2.35622 D30 -2.38913 -0.00002 0.00000 -0.00074 -0.00074 -2.38987 D31 -0.39416 0.00000 0.00000 -0.00042 -0.00042 -0.39458 D32 -3.09841 -0.00002 0.00000 -0.00072 -0.00072 -3.09913 D33 1.43268 -0.00002 0.00000 -0.00026 -0.00026 1.43242 D34 -2.85554 0.00000 0.00000 0.00006 0.00006 -2.85548 D35 0.72340 -0.00002 0.00000 -0.00024 -0.00024 0.72315 D36 2.38942 0.00001 0.00000 0.00040 0.00040 2.38983 D37 -1.43221 0.00000 0.00000 0.00002 0.00002 -1.43219 D38 3.09876 0.00002 0.00000 0.00036 0.00036 3.09912 D39 -0.72287 0.00001 0.00000 -0.00003 -0.00003 -0.72290 D40 0.39452 0.00000 0.00000 0.00005 0.00005 0.39458 D41 2.85608 -0.00001 0.00000 -0.00033 -0.00033 2.85575 D42 -2.35584 0.00000 0.00000 -0.00012 -0.00012 -2.35596 D43 1.43078 0.00000 0.00000 0.00013 0.00013 1.43091 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000749 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-1.391302D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4074 -DE/DX = 0.0001 ! ! R4 R(2,10) 2.6511 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4075 -DE/DX = 0.0 ! ! R7 R(4,12) 2.91 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R10 R(7,15) 2.65 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R13 R(9,12) 1.4074 -DE/DX = 0.0001 ! ! R14 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R15 R(12,14) 1.4075 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.5207 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2333 -DE/DX = 0.0 ! ! A3 A(3,1,4) 117.9746 -DE/DX = 0.0 ! ! A4 A(1,2,10) 67.2213 -DE/DX = 0.0 ! ! A5 A(1,4,5) 117.6343 -DE/DX = 0.0 ! ! A6 A(1,4,6) 119.9572 -DE/DX = 0.0 ! ! A7 A(1,4,12) 66.3327 -DE/DX = 0.0 ! ! A8 A(5,4,6) 117.619 -DE/DX = 0.0 ! ! A9 A(5,4,12) 121.3144 -DE/DX = 0.0 ! ! A10 A(6,4,12) 66.3214 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.2664 -DE/DX = 0.0 ! ! A12 A(4,6,8) 117.9754 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.5161 -DE/DX = 0.0 ! ! A14 A(6,7,15) 67.2674 -DE/DX = 0.0 ! ! A15 A(10,9,11) 112.5024 -DE/DX = 0.0 ! ! A16 A(10,9,12) 118.2575 -DE/DX = 0.0 ! ! A17 A(11,9,12) 117.9728 -DE/DX = 0.0 ! ! A18 A(2,10,9) 67.2371 -DE/DX = 0.0 ! ! A19 A(4,12,9) 66.3245 -DE/DX = 0.0 ! ! A20 A(4,12,13) 121.3441 -DE/DX = 0.0 ! ! A21 A(4,12,14) 66.3155 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.6334 -DE/DX = 0.0 ! ! A23 A(9,12,14) 119.9488 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.635 -DE/DX = 0.0 ! ! A25 A(12,14,15) 118.2591 -DE/DX = 0.0 ! ! A26 A(12,14,16) 117.9643 -DE/DX = 0.0 ! ! A27 A(15,14,16) 112.5132 -DE/DX = 0.0 ! ! A28 A(7,15,14) 67.2554 -DE/DX = 0.0 ! ! D1 D(3,1,2,10) -81.9763 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 134.9877 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -22.6236 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) -177.5446 -DE/DX = 0.0 ! ! D5 D(2,1,4,12) -136.8953 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -163.6512 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 41.4278 -DE/DX = 0.0 ! ! D8 D(3,1,4,12) 82.0771 -DE/DX = 0.0 ! ! D9 D(1,2,10,9) -45.5916 -DE/DX = 0.0 ! ! D10 D(1,4,6,7) 177.5311 -DE/DX = 0.0 ! ! D11 D(1,4,6,8) -41.3988 -DE/DX = 0.0 ! ! D12 D(5,4,6,7) 22.6064 -DE/DX = 0.0 ! ! D13 D(5,4,6,8) 163.6765 -DE/DX = 0.0 ! ! D14 D(12,4,6,7) 136.8776 -DE/DX = 0.0 ! ! D15 D(12,4,6,8) -82.0524 -DE/DX = 0.0 ! ! D16 D(1,4,12,9) 38.0278 -DE/DX = 0.0 ! ! D17 D(1,4,12,13) -70.994 -DE/DX = 0.0 ! ! D18 D(1,4,12,14) 179.9868 -DE/DX = 0.0 ! ! D19 D(5,4,12,9) -71.0066 -DE/DX = 0.0 ! ! D20 D(5,4,12,13) 179.9716 -DE/DX = 0.0 ! ! D21 D(5,4,12,14) 70.9524 -DE/DX = 0.0 ! ! D22 D(6,4,12,9) 179.9829 -DE/DX = 0.0 ! ! D23 D(6,4,12,13) 70.9611 -DE/DX = 0.0 ! ! D24 D(6,4,12,14) -38.0581 -DE/DX = 0.0 ! ! D25 D(4,6,7,15) -134.9557 -DE/DX = 0.0 ! ! D26 D(8,6,7,15) 81.967 -DE/DX = 0.0 ! ! D27 D(6,7,15,14) 45.5543 -DE/DX = 0.0 ! ! D28 D(11,9,10,2) -81.9708 -DE/DX = 0.0 ! ! D29 D(12,9,10,2) 134.9889 -DE/DX = 0.0 ! ! D30 D(10,9,12,4) -136.887 -DE/DX = 0.0 ! ! D31 D(10,9,12,13) -22.5839 -DE/DX = 0.0 ! ! D32 D(10,9,12,14) -177.5256 -DE/DX = 0.0 ! ! D33 D(11,9,12,4) 82.0863 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -163.6106 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) 41.4476 -DE/DX = 0.0 ! ! D36 D(4,12,14,15) 136.9039 -DE/DX = 0.0 ! ! D37 D(4,12,14,16) -82.0594 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 177.5459 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -41.4173 -DE/DX = 0.0 ! ! D40 D(13,12,14,15) 22.6046 -DE/DX = 0.0 ! ! D41 D(13,12,14,16) 163.6413 -DE/DX = 0.0 ! ! D42 D(12,14,15,7) -134.9795 -DE/DX = 0.0 ! ! D43 D(16,14,15,7) 81.9778 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123774 1.238580 -0.058150 2 1 0 0.289019 2.173709 -0.435989 3 1 0 -0.356464 1.284667 1.004265 4 6 0 0.385515 0.030777 -0.570659 5 1 0 0.867914 0.059604 -1.548271 6 6 0 -0.156858 -1.196863 -0.146613 7 1 0 0.230300 -2.113371 -0.591571 8 1 0 -0.392211 -1.313441 0.909798 9 6 0 -1.970572 1.288154 -0.736528 10 1 0 -2.357958 2.204425 -0.291312 11 1 0 -1.735775 1.405210 -1.793012 12 6 0 -2.512880 0.060441 -0.312870 13 1 0 -2.995769 0.031170 0.664430 14 6 0 -2.003197 -1.147160 -0.825654 15 1 0 -2.415615 -2.082802 -0.448472 16 1 0 -1.770158 -1.192639 -1.888016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089783 0.000000 3 H 1.088575 1.811457 0.000000 4 C 1.407419 2.149326 2.145497 0.000000 5 H 2.143336 2.457993 3.084692 1.090534 0.000000 6 C 2.437273 3.412228 2.742691 1.407509 2.143248 7 H 3.412547 4.290303 3.799690 2.149860 2.458382 8 H 2.742589 3.799399 2.600071 2.145585 3.084683 9 C 1.968075 2.445462 2.373967 2.675754 3.197697 10 H 2.445159 2.651106 2.555475 3.511328 4.072647 11 H 2.374039 2.555757 3.121184 2.807684 2.941046 12 C 2.675953 3.511652 2.807793 2.909987 3.599442 13 H 3.198174 4.073233 2.941542 3.599795 4.452516 14 C 3.132579 4.053920 3.460363 2.675538 3.197145 15 H 4.054191 5.043122 4.205995 3.511193 4.071980 16 H 3.459742 4.204865 4.062126 2.806974 2.939892 6 7 8 9 10 6 C 0.000000 7 H 1.089892 0.000000 8 H 1.088571 1.811496 0.000000 9 C 3.132550 4.054038 3.459756 0.000000 10 H 4.053953 5.043074 4.205021 1.089879 0.000000 11 H 3.460404 4.205868 4.062193 1.088572 1.811342 12 C 2.675685 3.511149 2.807081 1.407432 2.149682 13 H 3.197697 4.072360 2.940527 2.143296 2.458308 14 C 1.967876 2.444764 2.373756 2.437163 3.412403 15 H 2.444993 2.649959 2.555577 3.412387 4.290493 16 H 2.373866 2.555455 3.121073 2.742339 3.799344 11 12 13 14 15 11 H 0.000000 12 C 2.145487 0.000000 13 H 3.084573 1.090483 0.000000 14 C 2.742606 1.407488 2.143364 0.000000 15 H 3.799500 2.149729 2.458455 1.089853 0.000000 16 H 2.599813 2.145444 3.084608 1.088572 1.811434 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 -0.951672 -1.217928 0.254054 2 1 0 -1.313438 -2.143866 -0.192479 3 1 0 -0.815790 -1.299660 1.331017 4 6 0 -1.431494 0.001147 -0.260199 5 1 0 -1.822530 0.001766 -1.278214 6 6 0 -0.949569 1.219344 0.254415 7 1 0 -1.309270 2.146435 -0.191660 8 1 0 -0.813087 1.300409 1.331349 9 6 0 0.949690 -1.219339 -0.254022 10 1 0 1.309590 -2.146199 0.192340 11 1 0 0.813775 -1.300871 -1.330994 12 6 0 1.431583 -0.001055 0.260203 13 1 0 1.823128 -0.001212 1.277967 14 6 0 0.951398 1.217823 -0.254366 15 1 0 1.312841 2.144293 0.191496 16 1 0 0.815173 1.298942 -1.331330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148292 4.0700155 2.4589929 ********************************************************************** 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) (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 -- -10.18657 -10.18655 -10.18655 -10.18653 -10.16937 Alpha occ. eigenvalues -- -10.16936 -0.80654 -0.74818 -0.69940 -0.62959 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44896 -0.43224 Alpha occ. eigenvalues -- -0.40027 -0.37181 -0.36421 -0.35736 -0.34742 Alpha occ. eigenvalues -- -0.33449 -0.26406 -0.19354 Alpha virt. eigenvalues -- -0.01116 0.06343 0.10944 0.11174 0.13034 Alpha virt. eigenvalues -- 0.14649 0.15193 0.15433 0.18921 0.19151 Alpha virt. eigenvalues -- 0.19794 0.19915 0.22339 0.30423 0.31674 Alpha virt. eigenvalues -- 0.35235 0.35282 0.50259 0.51133 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57499 0.57618 0.60941 0.62531 Alpha virt. eigenvalues -- 0.63427 0.64908 0.66887 0.74324 0.74753 Alpha virt. eigenvalues -- 0.79549 0.80637 0.81028 0.83905 0.85958 Alpha virt. eigenvalues -- 0.86126 0.87828 0.90602 0.93799 0.94164 Alpha virt. eigenvalues -- 0.94233 0.96054 0.97658 1.04818 1.16481 Alpha virt. eigenvalues -- 1.18000 1.22330 1.24459 1.37555 1.39595 Alpha virt. eigenvalues -- 1.40525 1.52910 1.56380 1.58519 1.71517 Alpha virt. eigenvalues -- 1.73399 1.74581 1.80021 1.80924 1.89187 Alpha virt. eigenvalues -- 1.95342 2.01545 2.03993 2.08504 2.08583 Alpha virt. eigenvalues -- 2.09172 2.24244 2.24513 2.26401 2.27476 Alpha virt. eigenvalues -- 2.28693 2.29601 2.31002 2.47302 2.51653 Alpha virt. eigenvalues -- 2.58625 2.59394 2.76193 2.79164 2.81332 Alpha virt. eigenvalues -- 2.84717 4.14465 4.25305 4.26656 4.42173 Alpha virt. eigenvalues -- 4.42268 4.50736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092073 0.359583 0.375381 0.552933 -0.053272 -0.047621 2 H 0.359583 0.577337 -0.041701 -0.028114 -0.007276 0.005480 3 H 0.375381 -0.041701 0.575559 -0.033087 0.005619 -0.008050 4 C 0.552933 -0.028114 -0.033087 4.831343 0.377848 0.552869 5 H -0.053272 -0.007276 0.005619 0.377848 0.616970 -0.053279 6 C -0.047621 0.005480 -0.008050 0.552869 -0.053279 5.092153 7 H 0.005477 -0.000204 -0.000121 -0.028088 -0.007269 0.359569 8 H -0.008048 -0.000121 0.004808 -0.033089 0.005620 0.375373 9 C 0.148705 -0.009393 -0.023378 -0.040028 -0.001119 -0.021681 10 H -0.009406 -0.000785 -0.002092 0.002170 -0.000048 0.000565 11 H -0.023379 -0.002091 0.002408 -0.007650 0.001523 -0.000150 12 C -0.040017 0.002169 -0.007641 -0.055207 -0.000547 -0.040030 13 H -0.001119 -0.000048 0.001521 -0.000547 0.000027 -0.001124 14 C -0.021673 0.000565 -0.000148 -0.040032 -0.001125 0.148762 15 H 0.000565 -0.000002 -0.000044 0.002171 -0.000048 -0.009417 16 H -0.000150 -0.000044 0.000066 -0.007656 0.001528 -0.023398 7 8 9 10 11 12 1 C 0.005477 -0.008048 0.148705 -0.009406 -0.023379 -0.040017 2 H -0.000204 -0.000121 -0.009393 -0.000785 -0.002091 0.002169 3 H -0.000121 0.004808 -0.023378 -0.002092 0.002408 -0.007641 4 C -0.028088 -0.033089 -0.040028 0.002170 -0.007650 -0.055207 5 H -0.007269 0.005620 -0.001119 -0.000048 0.001523 -0.000547 6 C 0.359569 0.375373 -0.021681 0.000565 -0.000150 -0.040030 7 H 0.577339 -0.041701 0.000565 -0.000002 -0.000044 0.002170 8 H -0.041701 0.575579 -0.000149 -0.000044 0.000066 -0.007646 9 C 0.000565 -0.000149 5.092107 0.359570 0.375386 0.552933 10 H -0.000002 -0.000044 0.359570 0.577384 -0.041721 -0.028100 11 H -0.000044 0.000066 0.375386 -0.041721 0.575597 -0.033089 12 C 0.002170 -0.007646 0.552933 -0.028100 -0.033089 4.831341 13 H -0.000048 0.001526 -0.053275 -0.007274 0.005620 0.377857 14 C -0.009421 -0.023388 -0.047622 0.005479 -0.008052 0.552859 15 H -0.000789 -0.002090 0.005478 -0.000204 -0.000122 -0.028095 16 H -0.002091 0.002411 -0.008049 -0.000122 0.004810 -0.033096 13 14 15 16 1 C -0.001119 -0.021673 0.000565 -0.000150 2 H -0.000048 0.000565 -0.000002 -0.000044 3 H 0.001521 -0.000148 -0.000044 0.000066 4 C -0.000547 -0.040032 0.002171 -0.007656 5 H 0.000027 -0.001125 -0.000048 0.001528 6 C -0.001124 0.148762 -0.009417 -0.023398 7 H -0.000048 -0.009421 -0.000789 -0.002091 8 H 0.001526 -0.023388 -0.002090 0.002411 9 C -0.053275 -0.047622 0.005478 -0.008049 10 H -0.007274 0.005479 -0.000204 -0.000122 11 H 0.005620 -0.008052 -0.000122 0.004810 12 C 0.377857 0.552859 -0.028095 -0.033096 13 H 0.616951 -0.053277 -0.007268 0.005620 14 C -0.053277 5.092167 0.359569 0.375381 15 H -0.007268 0.359569 0.577350 -0.041703 16 H 0.005620 0.375381 -0.041703 0.575603 Mulliken charges: 1 1 C -0.330034 2 H 0.144645 3 H 0.150899 4 C -0.045838 5 H 0.114848 6 C -0.330022 7 H 0.144657 8 H 0.150894 9 C -0.330051 10 H 0.144629 11 H 0.150886 12 C -0.045863 13 H 0.114858 14 C -0.330044 15 H 0.144647 16 H 0.150889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034490 4 C 0.069010 6 C -0.034471 9 C -0.034537 12 C 0.068996 14 C -0.034507 Electronic spatial extent (au): = 571.0997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0006 Z= -0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4020 YY= -35.5126 ZZ= -36.3821 XY= 0.0063 XZ= 1.6704 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3031 YY= 2.5863 ZZ= 1.7168 XY= 0.0063 XZ= 1.6704 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0027 YYY= 0.0057 ZZZ= -0.0001 XYY= -0.0010 XXY= -0.0018 XXZ= 0.0009 XZZ= -0.0001 YZZ= -0.0018 YYZ= -0.0004 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.1039 YYYY= -319.8106 ZZZZ= -91.2965 XXXY= 0.0449 XXXZ= 10.2015 YYYX= 0.0110 YYYZ= -0.0076 ZZZX= 1.4136 ZZZY= -0.0014 XXYY= -111.4333 XXZZ= -73.1221 YYZZ= -70.6214 XXYZ= -0.0024 YYXZ= 3.3223 ZZXY= 0.0011 N-N= 2.306207426679D+02 E-N=-1.003376811361D+03 KE= 2.321959210760D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RB3LYP|6-31G(d)|C6H10|QL811|12-Mar- 2014|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivit y||Title Card Required||0,1|C,-0.1237735255,1.2385798913,-0.0581499029 |H,0.2890192999,2.1737087177,-0.435988828|H,-0.3564641239,1.2846669039 ,1.0042652562|C,0.3855151601,0.030777037,-0.5706586318|H,0.8679140658, 0.0596036375,-1.5482707223|C,-0.1568579504,-1.1968628065,-0.1466129457 |H,0.2303004904,-2.1133705671,-0.5915705888|H,-0.3922112334,-1.3134411 637,0.9097983889|C,-1.9705720951,1.2881542042,-0.7365280724|H,-2.35795 82397,2.2044245077,-0.2913115474|H,-1.7357751423,1.4052104402,-1.79301 17526|C,-2.5128795703,0.0604407154,-0.3128701045|H,-2.995768589,0.0311 701489,0.6644295599|C,-2.0031972836,-1.1471598897,-0.8256537532|H,-2.4 156152396,-2.0828015053,-0.4484715165|H,-1.7701581034,-1.1926390218,-1 .8880159489||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5569829|RMSD=2 .956e-009|RMSF=2.935e-005|Dipole=0.0000269,-0.0002249,-0.0000256|Quadr upole=-2.9349129,1.9191385,1.0157743,0.125427,-1.6248888,0.0551147|PG= C01 [X(C6H10)]||@ Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 7 minutes 37.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 21:56:21 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1237735255,1.2385798913,-0.0581499029 H,0,0.2890192999,2.1737087177,-0.435988828 H,0,-0.3564641239,1.2846669039,1.0042652562 C,0,0.3855151601,0.030777037,-0.5706586318 H,0,0.8679140658,0.0596036375,-1.5482707223 C,0,-0.1568579504,-1.1968628065,-0.1466129457 H,0,0.2303004904,-2.1133705671,-0.5915705888 H,0,-0.3922112334,-1.3134411637,0.9097983889 C,0,-1.9705720951,1.2881542042,-0.7365280724 H,0,-2.3579582397,2.2044245077,-0.2913115474 H,0,-1.7357751423,1.4052104402,-1.7930117526 C,0,-2.5128795703,0.0604407154,-0.3128701045 H,0,-2.995768589,0.0311701489,0.6644295599 C,0,-2.0031972836,-1.1471598897,-0.8256537532 H,0,-2.4156152396,-2.0828015053,-0.4484715165 H,0,-1.7701581034,-1.1926390218,-1.8880159489 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4074 calculate D2E/DX2 analytically ! ! R4 R(2,10) 2.6511 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4075 calculate D2E/DX2 analytically ! ! R7 R(4,12) 2.91 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0886 calculate D2E/DX2 analytically ! ! R10 R(7,15) 2.65 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.4074 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0905 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.4075 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0899 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.5207 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.2333 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 117.9746 calculate D2E/DX2 analytically ! ! A4 A(1,2,10) 67.2213 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 117.6343 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 119.9572 calculate D2E/DX2 analytically ! ! A7 A(1,4,12) 66.3327 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 117.619 calculate D2E/DX2 analytically ! ! A9 A(5,4,12) 121.3144 calculate D2E/DX2 analytically ! ! A10 A(6,4,12) 66.3214 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 118.2664 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 117.9754 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.5161 calculate D2E/DX2 analytically ! ! A14 A(6,7,15) 67.2674 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 112.5024 calculate D2E/DX2 analytically ! ! A16 A(10,9,12) 118.2575 calculate D2E/DX2 analytically ! ! A17 A(11,9,12) 117.9728 calculate D2E/DX2 analytically ! ! A18 A(2,10,9) 67.2371 calculate D2E/DX2 analytically ! ! A19 A(4,12,9) 66.3245 calculate D2E/DX2 analytically ! ! A20 A(4,12,13) 121.3441 calculate D2E/DX2 analytically ! ! A21 A(4,12,14) 66.3155 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 117.6334 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 119.9488 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.635 calculate D2E/DX2 analytically ! ! A25 A(12,14,15) 118.2591 calculate D2E/DX2 analytically ! ! A26 A(12,14,16) 117.9643 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 112.5132 calculate D2E/DX2 analytically ! ! A28 A(7,15,14) 67.2554 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,10) -81.9763 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 134.9877 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -22.6236 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) -177.5446 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,12) -136.8953 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) -163.6512 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 41.4278 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,12) 82.0771 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,9) -45.5916 calculate D2E/DX2 analytically ! ! D10 D(1,4,6,7) 177.5311 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,8) -41.3988 calculate D2E/DX2 analytically ! ! D12 D(5,4,6,7) 22.6064 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,8) 163.6765 calculate D2E/DX2 analytically ! ! D14 D(12,4,6,7) 136.8776 calculate D2E/DX2 analytically ! ! D15 D(12,4,6,8) -82.0524 calculate D2E/DX2 analytically ! ! D16 D(1,4,12,9) 38.0278 calculate D2E/DX2 analytically ! ! D17 D(1,4,12,13) -70.994 calculate D2E/DX2 analytically ! ! D18 D(1,4,12,14) 179.9868 calculate D2E/DX2 analytically ! ! D19 D(5,4,12,9) -71.0066 calculate D2E/DX2 analytically ! ! D20 D(5,4,12,13) 179.9716 calculate D2E/DX2 analytically ! ! D21 D(5,4,12,14) 70.9524 calculate D2E/DX2 analytically ! ! D22 D(6,4,12,9) 179.9829 calculate D2E/DX2 analytically ! ! D23 D(6,4,12,13) 70.9611 calculate D2E/DX2 analytically ! ! D24 D(6,4,12,14) -38.0581 calculate D2E/DX2 analytically ! ! D25 D(4,6,7,15) -134.9557 calculate D2E/DX2 analytically ! ! D26 D(8,6,7,15) 81.967 calculate D2E/DX2 analytically ! ! D27 D(6,7,15,14) 45.5543 calculate D2E/DX2 analytically ! ! D28 D(11,9,10,2) -81.9708 calculate D2E/DX2 analytically ! ! D29 D(12,9,10,2) 134.9889 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,4) -136.887 calculate D2E/DX2 analytically ! ! D31 D(10,9,12,13) -22.5839 calculate D2E/DX2 analytically ! ! D32 D(10,9,12,14) -177.5256 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,4) 82.0863 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -163.6106 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) 41.4476 calculate D2E/DX2 analytically ! ! D36 D(4,12,14,15) 136.9039 calculate D2E/DX2 analytically ! ! D37 D(4,12,14,16) -82.0594 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 177.5459 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -41.4173 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,15) 22.6046 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,16) 163.6413 calculate D2E/DX2 analytically ! ! D42 D(12,14,15,7) -134.9795 calculate D2E/DX2 analytically ! ! D43 D(16,14,15,7) 81.9778 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 -0.123774 1.238580 -0.058150 2 1 0 0.289019 2.173709 -0.435989 3 1 0 -0.356464 1.284667 1.004265 4 6 0 0.385515 0.030777 -0.570659 5 1 0 0.867914 0.059604 -1.548271 6 6 0 -0.156858 -1.196863 -0.146613 7 1 0 0.230300 -2.113371 -0.591571 8 1 0 -0.392211 -1.313441 0.909798 9 6 0 -1.970572 1.288154 -0.736528 10 1 0 -2.357958 2.204425 -0.291312 11 1 0 -1.735775 1.405210 -1.793012 12 6 0 -2.512880 0.060441 -0.312870 13 1 0 -2.995769 0.031170 0.664430 14 6 0 -2.003197 -1.147160 -0.825654 15 1 0 -2.415615 -2.082802 -0.448472 16 1 0 -1.770158 -1.192639 -1.888016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089783 0.000000 3 H 1.088575 1.811457 0.000000 4 C 1.407419 2.149326 2.145497 0.000000 5 H 2.143336 2.457993 3.084692 1.090534 0.000000 6 C 2.437273 3.412228 2.742691 1.407509 2.143248 7 H 3.412547 4.290303 3.799690 2.149860 2.458382 8 H 2.742589 3.799399 2.600071 2.145585 3.084683 9 C 1.968075 2.445462 2.373967 2.675754 3.197697 10 H 2.445159 2.651106 2.555475 3.511328 4.072647 11 H 2.374039 2.555757 3.121184 2.807684 2.941046 12 C 2.675953 3.511652 2.807793 2.909987 3.599442 13 H 3.198174 4.073233 2.941542 3.599795 4.452516 14 C 3.132579 4.053920 3.460363 2.675538 3.197145 15 H 4.054191 5.043122 4.205995 3.511193 4.071980 16 H 3.459742 4.204865 4.062126 2.806974 2.939892 6 7 8 9 10 6 C 0.000000 7 H 1.089892 0.000000 8 H 1.088571 1.811496 0.000000 9 C 3.132550 4.054038 3.459756 0.000000 10 H 4.053953 5.043074 4.205021 1.089879 0.000000 11 H 3.460404 4.205868 4.062193 1.088572 1.811342 12 C 2.675685 3.511149 2.807081 1.407432 2.149682 13 H 3.197697 4.072360 2.940527 2.143296 2.458308 14 C 1.967876 2.444764 2.373756 2.437163 3.412403 15 H 2.444993 2.649959 2.555577 3.412387 4.290493 16 H 2.373866 2.555455 3.121073 2.742339 3.799344 11 12 13 14 15 11 H 0.000000 12 C 2.145487 0.000000 13 H 3.084573 1.090483 0.000000 14 C 2.742606 1.407488 2.143364 0.000000 15 H 3.799500 2.149729 2.458455 1.089853 0.000000 16 H 2.599813 2.145444 3.084608 1.088572 1.811434 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 -0.951672 -1.217928 0.254054 2 1 0 -1.313438 -2.143866 -0.192479 3 1 0 -0.815790 -1.299660 1.331017 4 6 0 -1.431494 0.001147 -0.260199 5 1 0 -1.822530 0.001766 -1.278214 6 6 0 -0.949569 1.219344 0.254415 7 1 0 -1.309270 2.146435 -0.191660 8 1 0 -0.813087 1.300409 1.331349 9 6 0 0.949690 -1.219339 -0.254022 10 1 0 1.309590 -2.146199 0.192340 11 1 0 0.813775 -1.300871 -1.330994 12 6 0 1.431583 -0.001055 0.260203 13 1 0 1.823128 -0.001212 1.277967 14 6 0 0.951398 1.217823 -0.254366 15 1 0 1.312841 2.144293 0.191496 16 1 0 0.815173 1.298942 -1.331330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148292 4.0700155 2.4589929 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6207426679 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlofullstructureOPTDFT.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=19626819. 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(RB3LYP) = -234.556982860 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.85D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.83D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.60D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.16D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.99D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 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) (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 -- -10.18657 -10.18655 -10.18655 -10.18653 -10.16937 Alpha occ. eigenvalues -- -10.16936 -0.80654 -0.74818 -0.69940 -0.62959 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44896 -0.43224 Alpha occ. eigenvalues -- -0.40027 -0.37181 -0.36421 -0.35736 -0.34742 Alpha occ. eigenvalues -- -0.33448 -0.26406 -0.19354 Alpha virt. eigenvalues -- -0.01116 0.06343 0.10944 0.11174 0.13034 Alpha virt. eigenvalues -- 0.14649 0.15193 0.15433 0.18921 0.19151 Alpha virt. eigenvalues -- 0.19794 0.19915 0.22339 0.30423 0.31674 Alpha virt. eigenvalues -- 0.35235 0.35282 0.50259 0.51133 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57499 0.57618 0.60941 0.62531 Alpha virt. eigenvalues -- 0.63427 0.64908 0.66887 0.74324 0.74753 Alpha virt. eigenvalues -- 0.79549 0.80637 0.81028 0.83905 0.85958 Alpha virt. eigenvalues -- 0.86126 0.87828 0.90602 0.93799 0.94164 Alpha virt. eigenvalues -- 0.94233 0.96054 0.97658 1.04818 1.16481 Alpha virt. eigenvalues -- 1.18000 1.22330 1.24459 1.37555 1.39595 Alpha virt. eigenvalues -- 1.40525 1.52910 1.56380 1.58519 1.71517 Alpha virt. eigenvalues -- 1.73399 1.74581 1.80021 1.80924 1.89187 Alpha virt. eigenvalues -- 1.95342 2.01545 2.03993 2.08504 2.08583 Alpha virt. eigenvalues -- 2.09172 2.24244 2.24513 2.26401 2.27476 Alpha virt. eigenvalues -- 2.28693 2.29601 2.31002 2.47302 2.51653 Alpha virt. eigenvalues -- 2.58625 2.59394 2.76194 2.79164 2.81332 Alpha virt. eigenvalues -- 2.84717 4.14465 4.25305 4.26656 4.42173 Alpha virt. eigenvalues -- 4.42268 4.50736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092073 0.359583 0.375381 0.552933 -0.053272 -0.047621 2 H 0.359583 0.577337 -0.041701 -0.028114 -0.007276 0.005480 3 H 0.375381 -0.041701 0.575559 -0.033087 0.005619 -0.008050 4 C 0.552933 -0.028114 -0.033087 4.831343 0.377848 0.552869 5 H -0.053272 -0.007276 0.005619 0.377848 0.616970 -0.053279 6 C -0.047621 0.005480 -0.008050 0.552869 -0.053279 5.092153 7 H 0.005477 -0.000204 -0.000121 -0.028088 -0.007269 0.359569 8 H -0.008048 -0.000121 0.004808 -0.033089 0.005620 0.375373 9 C 0.148705 -0.009393 -0.023378 -0.040028 -0.001119 -0.021681 10 H -0.009406 -0.000785 -0.002092 0.002170 -0.000048 0.000565 11 H -0.023379 -0.002091 0.002408 -0.007650 0.001523 -0.000150 12 C -0.040017 0.002169 -0.007641 -0.055207 -0.000547 -0.040030 13 H -0.001119 -0.000048 0.001521 -0.000547 0.000027 -0.001124 14 C -0.021673 0.000565 -0.000148 -0.040032 -0.001125 0.148762 15 H 0.000565 -0.000002 -0.000044 0.002171 -0.000048 -0.009417 16 H -0.000150 -0.000044 0.000066 -0.007656 0.001528 -0.023398 7 8 9 10 11 12 1 C 0.005477 -0.008048 0.148705 -0.009406 -0.023379 -0.040017 2 H -0.000204 -0.000121 -0.009393 -0.000785 -0.002091 0.002169 3 H -0.000121 0.004808 -0.023378 -0.002092 0.002408 -0.007641 4 C -0.028088 -0.033089 -0.040028 0.002170 -0.007650 -0.055207 5 H -0.007269 0.005620 -0.001119 -0.000048 0.001523 -0.000547 6 C 0.359569 0.375373 -0.021681 0.000565 -0.000150 -0.040030 7 H 0.577339 -0.041701 0.000565 -0.000002 -0.000044 0.002170 8 H -0.041701 0.575579 -0.000149 -0.000044 0.000066 -0.007646 9 C 0.000565 -0.000149 5.092107 0.359570 0.375386 0.552934 10 H -0.000002 -0.000044 0.359570 0.577384 -0.041721 -0.028100 11 H -0.000044 0.000066 0.375386 -0.041721 0.575597 -0.033089 12 C 0.002170 -0.007646 0.552934 -0.028100 -0.033089 4.831341 13 H -0.000048 0.001526 -0.053275 -0.007274 0.005620 0.377857 14 C -0.009421 -0.023388 -0.047622 0.005479 -0.008052 0.552859 15 H -0.000789 -0.002090 0.005478 -0.000204 -0.000122 -0.028095 16 H -0.002091 0.002411 -0.008049 -0.000122 0.004810 -0.033096 13 14 15 16 1 C -0.001119 -0.021673 0.000565 -0.000150 2 H -0.000048 0.000565 -0.000002 -0.000044 3 H 0.001521 -0.000148 -0.000044 0.000066 4 C -0.000547 -0.040032 0.002171 -0.007656 5 H 0.000027 -0.001125 -0.000048 0.001528 6 C -0.001124 0.148762 -0.009417 -0.023398 7 H -0.000048 -0.009421 -0.000789 -0.002091 8 H 0.001526 -0.023388 -0.002090 0.002411 9 C -0.053275 -0.047622 0.005478 -0.008049 10 H -0.007274 0.005479 -0.000204 -0.000122 11 H 0.005620 -0.008052 -0.000122 0.004810 12 C 0.377857 0.552859 -0.028095 -0.033096 13 H 0.616951 -0.053277 -0.007268 0.005620 14 C -0.053277 5.092167 0.359569 0.375381 15 H -0.007268 0.359569 0.577350 -0.041703 16 H 0.005620 0.375381 -0.041703 0.575603 Mulliken charges: 1 1 C -0.330034 2 H 0.144645 3 H 0.150899 4 C -0.045838 5 H 0.114848 6 C -0.330022 7 H 0.144657 8 H 0.150894 9 C -0.330051 10 H 0.144629 11 H 0.150886 12 C -0.045863 13 H 0.114858 14 C -0.330044 15 H 0.144647 16 H 0.150889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034490 4 C 0.069010 6 C -0.034471 9 C -0.034537 12 C 0.068995 14 C -0.034507 APT charges: 1 1 C 0.126221 2 H -0.001772 3 H -0.029232 4 C -0.199639 5 H 0.009245 6 C 0.126179 7 H -0.001758 8 H -0.029253 9 C 0.126245 10 H -0.001806 11 H -0.029275 12 C -0.199648 13 H 0.009258 14 C 0.126299 15 H -0.001781 16 H -0.029283 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095216 4 C -0.190394 6 C 0.095168 9 C 0.095164 12 C -0.190390 14 C 0.095236 Electronic spatial extent (au): = 571.0997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0006 Z= -0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4020 YY= -35.5126 ZZ= -36.3821 XY= 0.0063 XZ= 1.6704 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3031 YY= 2.5863 ZZ= 1.7168 XY= 0.0063 XZ= 1.6704 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0027 YYY= 0.0057 ZZZ= -0.0001 XYY= -0.0010 XXY= -0.0018 XXZ= 0.0009 XZZ= -0.0001 YZZ= -0.0018 YYZ= -0.0004 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.1039 YYYY= -319.8107 ZZZZ= -91.2965 XXXY= 0.0449 XXXZ= 10.2015 YYYX= 0.0110 YYYZ= -0.0076 ZZZX= 1.4136 ZZZY= -0.0014 XXYY= -111.4333 XXZZ= -73.1222 YYZZ= -70.6214 XXYZ= -0.0024 YYXZ= 3.3223 ZZXY= 0.0011 N-N= 2.306207426679D+02 E-N=-1.003376809189D+03 KE= 2.321959204480D+02 Exact polarizability: 72.854 0.003 75.903 6.011 -0.005 53.237 Approx polarizability: 136.563 -0.011 119.590 14.493 -0.012 78.987 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 --- -565.4781 0.0004 0.0006 0.0010 21.4374 27.2994 Low frequencies --- 39.6851 194.3617 267.8487 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5356448 1.9447764 0.4004052 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 -- -565.4781 194.3617 267.8144 Red. masses -- 10.4812 2.1449 7.9667 Frc consts -- 1.9747 0.0477 0.3367 IR Inten -- 0.0826 0.8682 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 2 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 3 1 -0.11 -0.03 0.01 0.17 0.20 0.15 0.14 -0.04 -0.04 4 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 5 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 6 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 0.38 0.00 -0.08 7 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 8 1 0.11 -0.03 -0.01 -0.17 0.20 -0.14 0.14 0.04 -0.04 9 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 10 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 11 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 -0.14 -0.04 0.04 12 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 13 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 14 6 0.45 -0.04 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 15 1 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 16 1 -0.11 -0.03 0.01 0.17 0.20 0.14 -0.14 0.04 0.04 4 5 6 A A A Frequencies -- 375.6465 387.6730 439.3483 Red. masses -- 1.9547 4.2985 1.7817 Frc consts -- 0.1625 0.3806 0.2026 IR Inten -- 3.3077 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 0.01 0.09 0.06 2 1 -0.03 0.02 -0.18 0.14 0.14 0.06 0.07 -0.04 0.27 3 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 0.03 0.34 0.08 4 6 -0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 -0.11 5 1 -0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 -0.16 6 6 0.04 0.06 -0.06 -0.19 0.17 0.04 0.01 -0.09 0.06 7 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 0.07 0.03 0.27 8 1 0.16 0.26 -0.09 -0.26 0.24 0.05 0.03 -0.34 0.08 9 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 -0.01 0.09 -0.06 10 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 -0.07 -0.03 -0.27 11 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 -0.03 0.34 -0.08 12 6 -0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 0.11 13 1 -0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 0.16 14 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 -0.01 -0.09 -0.06 15 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 -0.07 0.04 -0.27 16 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 -0.03 -0.34 -0.08 7 8 9 A A A Frequencies -- 486.7792 518.1753 780.2735 Red. masses -- 1.5362 2.7507 1.3931 Frc consts -- 0.2145 0.4352 0.4997 IR Inten -- 1.2403 0.0000 0.0054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.01 -0.04 -0.06 0.08 0.00 -0.03 -0.02 2 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 -0.27 -0.01 0.16 3 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 0.12 0.08 -0.03 4 6 0.10 0.00 0.03 0.24 0.00 0.02 0.11 0.00 -0.05 5 1 0.39 0.00 -0.08 0.58 0.00 -0.11 -0.46 0.00 0.17 6 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 0.03 -0.02 7 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 -0.27 0.02 0.16 8 1 -0.20 0.26 0.01 -0.07 0.14 0.08 0.12 -0.08 -0.03 9 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 -0.03 0.02 10 1 0.00 -0.03 -0.23 0.05 0.01 0.04 0.27 -0.02 -0.16 11 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 -0.12 0.08 0.03 12 6 0.10 0.00 0.03 -0.24 0.00 -0.02 -0.11 0.00 0.05 13 1 0.39 0.00 -0.08 -0.58 0.00 0.12 0.46 0.00 -0.17 14 6 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 0.03 0.02 15 1 0.00 0.03 -0.23 0.05 -0.01 0.04 0.27 0.01 -0.16 16 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 -0.12 -0.08 0.03 10 11 12 A A A Frequencies -- 791.4149 828.4374 882.5617 Red. masses -- 1.7474 1.1726 1.1202 Frc consts -- 0.6449 0.4742 0.5141 IR Inten -- 168.1955 0.0012 30.2252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 2 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 -0.40 0.00 0.22 3 1 0.11 0.04 -0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 4 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 5 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 0.16 0.00 6 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 -0.04 0.02 7 1 -0.33 -0.02 0.11 0.19 -0.12 -0.27 0.40 -0.01 -0.22 8 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 9 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 10 1 -0.33 -0.02 0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 11 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 12 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 13 1 -0.39 0.00 0.19 0.00 -0.08 0.00 0.00 0.16 0.00 14 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 -0.04 -0.02 15 1 -0.33 0.03 0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 16 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 13 14 15 A A A Frequencies -- 940.4208 988.8046 990.0625 Red. masses -- 1.2572 1.6842 1.1777 Frc consts -- 0.6551 0.9702 0.6802 IR Inten -- 1.0776 0.0078 18.9632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 2 1 0.19 -0.19 0.16 -0.25 -0.14 0.26 -0.20 -0.07 0.19 3 1 0.20 0.29 -0.08 -0.07 0.09 0.01 0.24 0.07 -0.05 4 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 5 1 0.00 0.19 0.00 0.32 0.00 -0.16 0.43 0.00 -0.14 6 6 0.01 0.00 0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 7 1 -0.19 -0.19 -0.16 -0.24 0.14 0.26 -0.20 0.07 0.19 8 1 -0.20 0.29 0.08 -0.07 -0.10 0.01 0.24 -0.07 -0.05 9 6 0.01 0.00 0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 10 1 -0.19 -0.19 -0.16 0.25 -0.15 -0.27 -0.19 0.07 0.18 11 1 -0.20 0.29 0.08 0.05 0.10 -0.01 0.25 -0.07 -0.05 12 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 13 1 0.00 0.19 0.00 -0.34 0.00 0.16 0.42 0.00 -0.13 14 6 -0.01 0.00 -0.07 -0.02 0.10 0.03 -0.01 -0.04 -0.03 15 1 0.19 -0.19 0.16 0.26 0.14 -0.27 -0.19 -0.07 0.18 16 1 0.20 0.29 -0.08 0.05 -0.10 -0.01 0.25 0.07 -0.05 16 17 18 A A A Frequencies -- 1002.0716 1036.7310 1053.2915 Red. masses -- 1.0374 1.6522 1.2828 Frc consts -- 0.6137 1.0463 0.8385 IR Inten -- 0.0001 0.2403 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.03 -0.11 0.01 -0.02 -0.07 0.01 2 1 -0.26 0.16 -0.07 0.33 -0.30 0.12 0.37 -0.25 0.05 3 1 0.24 -0.23 -0.03 0.08 0.04 0.01 0.19 0.01 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 5 1 0.00 -0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 6 6 -0.01 0.01 -0.02 -0.03 0.11 0.01 -0.02 0.07 0.00 7 1 0.27 0.16 0.07 0.33 0.30 0.12 0.37 0.25 0.05 8 1 -0.24 -0.23 0.03 0.08 -0.04 0.01 0.19 -0.01 -0.02 9 6 0.01 -0.01 0.02 -0.03 0.11 0.01 0.02 -0.07 -0.01 10 1 -0.26 -0.16 -0.07 0.33 0.30 0.12 -0.38 -0.25 -0.05 11 1 0.24 0.23 -0.03 0.08 -0.04 0.01 -0.18 0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 13 1 0.00 0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 14 6 -0.01 -0.01 -0.02 -0.03 -0.11 0.01 0.02 0.07 0.00 15 1 0.26 -0.16 0.07 0.33 -0.30 0.12 -0.37 0.25 -0.05 16 1 -0.24 0.23 0.03 0.07 0.04 0.02 -0.19 -0.01 0.02 19 20 21 A A A Frequencies -- 1055.8106 1126.8947 1127.3489 Red. masses -- 1.0487 1.2298 1.2089 Frc consts -- 0.6888 0.9201 0.9053 IR Inten -- 1.4586 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.06 -0.01 -0.02 -0.03 0.03 -0.04 2 1 0.19 -0.09 0.02 -0.35 0.09 0.08 -0.05 0.04 -0.01 3 1 -0.41 0.12 0.09 -0.30 0.06 0.04 0.45 0.02 -0.12 4 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04 5 1 0.00 0.16 0.00 0.01 0.03 0.00 0.26 0.00 -0.06 6 6 0.01 -0.01 -0.02 -0.06 -0.02 0.02 -0.02 -0.03 -0.05 7 1 -0.20 -0.09 -0.02 0.34 0.08 -0.08 -0.09 -0.05 -0.01 8 1 0.41 0.12 -0.09 0.35 0.06 -0.05 0.41 -0.02 -0.11 9 6 0.01 -0.01 -0.02 0.06 0.02 -0.02 0.02 0.03 0.05 10 1 -0.20 -0.09 -0.02 -0.34 -0.08 0.08 0.09 0.05 0.01 11 1 0.41 0.12 -0.09 -0.35 -0.06 0.05 -0.41 0.02 0.11 12 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04 13 1 0.00 0.16 0.00 -0.02 -0.03 0.00 -0.26 0.00 0.06 14 6 -0.01 -0.01 0.02 -0.06 0.01 0.02 0.03 -0.03 0.04 15 1 0.20 -0.09 0.02 0.35 -0.09 -0.08 0.05 -0.04 0.01 16 1 -0.40 0.12 0.09 0.30 -0.06 -0.04 -0.45 -0.02 0.12 22 23 24 A A A Frequencies -- 1160.5608 1260.0572 1271.6633 Red. masses -- 1.3815 1.4098 1.8648 Frc consts -- 1.0963 1.3188 1.7767 IR Inten -- 0.5174 1.4959 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 2 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 3 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 4 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 5 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 6 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 7 1 -0.18 0.06 0.15 -0.09 -0.07 -0.03 0.12 0.08 0.03 8 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 9 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 10 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 11 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 12 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 13 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 14 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 15 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 16 1 -0.41 0.11 0.06 0.18 -0.22 0.02 0.20 -0.39 0.02 25 26 27 A A A Frequencies -- 1297.1374 1301.6230 1439.5243 Red. masses -- 1.2886 2.0178 1.4084 Frc consts -- 1.2775 2.0142 1.7196 IR Inten -- 0.0000 1.7078 0.5828 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 2 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 3 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 4 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 5 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 6 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 7 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 8 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 9 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 10 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 11 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 12 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 13 1 0.00 -0.61 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 14 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 15 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 16 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 28 29 30 A A A Frequencies -- 1472.4660 1549.4481 1550.4434 Red. masses -- 1.2270 1.2604 1.2373 Frc consts -- 1.5675 1.7828 1.7525 IR Inten -- 0.0000 7.2702 0.0084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.01 0.06 -0.04 0.01 -0.06 0.03 2 1 -0.06 0.19 -0.30 0.07 -0.15 0.33 -0.05 0.14 -0.32 3 1 0.10 0.27 0.02 -0.09 -0.33 -0.05 0.08 0.31 0.05 4 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 5 1 0.00 0.26 0.00 0.01 0.00 0.04 -0.02 0.00 -0.03 6 6 0.01 0.00 -0.02 -0.01 -0.06 -0.04 0.01 0.06 0.03 7 1 0.06 0.19 0.30 0.07 0.15 0.33 -0.05 -0.14 -0.32 8 1 -0.10 0.27 -0.02 -0.09 0.33 -0.05 0.08 -0.31 0.05 9 6 -0.01 0.00 0.02 -0.01 -0.06 -0.03 -0.01 -0.06 -0.04 10 1 -0.06 -0.19 -0.30 0.07 0.14 0.31 0.05 0.15 0.34 11 1 0.10 -0.27 0.02 -0.08 0.31 -0.05 -0.09 0.33 -0.05 12 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 13 1 0.00 -0.26 0.00 0.01 0.00 0.04 0.02 0.00 0.03 14 6 0.01 0.00 -0.02 -0.01 0.06 -0.03 -0.01 0.06 -0.04 15 1 0.06 -0.19 0.30 0.07 -0.14 0.31 0.05 -0.15 0.34 16 1 -0.10 -0.27 -0.02 -0.09 -0.31 -0.05 -0.09 -0.33 -0.05 31 32 33 A A A Frequencies -- 1556.0260 1609.5836 3128.0523 Red. masses -- 1.6164 2.9418 1.0583 Frc consts -- 2.3059 4.4904 6.1013 IR Inten -- 0.0019 0.0000 0.2060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 0.03 -0.01 2 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 -0.10 -0.26 -0.14 3 1 0.11 0.33 0.04 0.04 0.31 0.07 0.04 -0.02 0.30 4 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 5 1 0.00 -0.22 0.00 0.00 -0.33 0.00 -0.01 0.00 -0.02 6 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 -0.01 0.03 0.02 7 1 -0.01 0.07 0.29 0.03 0.01 0.22 0.13 -0.34 0.17 8 1 -0.11 0.34 -0.04 -0.04 0.31 -0.07 -0.06 -0.02 -0.37 9 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 -0.03 -0.02 10 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 -0.11 0.28 -0.15 11 1 -0.11 0.34 -0.04 0.04 -0.31 0.07 0.05 0.02 0.33 12 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 13 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 -0.01 14 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 -0.01 -0.03 0.02 15 1 0.01 0.07 -0.28 0.03 -0.01 0.22 0.12 0.32 0.17 16 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 -0.05 0.02 -0.36 34 35 36 A A A Frequencies -- 3129.1227 3132.2613 3132.8468 Red. masses -- 1.0585 1.0574 1.0601 Frc consts -- 6.1065 6.1122 6.1300 IR Inten -- 25.1453 51.3051 1.3421 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.00 -0.02 0.02 -0.01 -0.03 0.02 2 1 -0.12 -0.32 -0.16 0.10 0.26 0.13 0.13 0.35 0.18 3 1 0.05 -0.02 0.31 -0.05 0.02 -0.32 -0.06 0.02 -0.35 4 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 5 1 0.08 0.00 0.20 0.01 0.00 0.03 -0.11 0.00 -0.28 6 6 0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.02 0.01 7 1 -0.11 0.29 -0.15 -0.13 0.33 -0.17 0.09 -0.24 0.12 8 1 0.04 0.01 0.28 0.06 0.02 0.38 -0.04 -0.01 -0.21 9 6 0.01 -0.03 -0.01 0.00 -0.02 -0.01 0.01 -0.03 -0.01 10 1 -0.13 0.36 -0.18 -0.09 0.23 -0.12 -0.12 0.32 -0.16 11 1 0.05 0.02 0.34 0.04 0.01 0.28 0.05 0.02 0.32 12 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 13 1 0.08 0.00 0.20 -0.02 0.00 -0.05 0.10 0.00 0.27 14 6 0.00 0.03 -0.01 -0.01 -0.03 0.02 0.00 0.02 -0.01 15 1 -0.10 -0.27 -0.14 0.13 0.35 0.18 -0.10 -0.25 -0.13 16 1 0.04 -0.01 0.25 -0.06 0.02 -0.40 0.04 -0.01 0.23 37 38 39 A A A Frequencies -- 3143.9002 3145.2305 3196.6978 Red. masses -- 1.0885 1.0862 1.1149 Frc consts -- 6.3387 6.3308 6.7124 IR Inten -- 21.3571 0.4783 11.2300 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.01 0.01 0.02 0.04 2 1 0.01 0.05 0.02 0.03 0.07 0.03 -0.11 -0.29 -0.14 3 1 -0.03 0.01 -0.22 -0.03 0.01 -0.19 -0.05 0.02 -0.32 4 6 -0.02 0.00 -0.06 -0.02 0.00 -0.04 0.00 0.00 0.00 5 1 0.27 0.00 0.68 0.19 0.00 0.48 0.00 0.00 0.01 6 6 0.00 0.01 0.02 0.00 0.01 0.01 -0.01 0.02 -0.04 7 1 0.01 -0.04 0.02 0.03 -0.07 0.03 0.12 -0.31 0.15 8 1 -0.03 -0.01 -0.22 -0.03 -0.01 -0.19 0.05 0.03 0.35 9 6 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 1 0.00 -0.02 0.01 -0.03 0.07 -0.04 0.12 -0.31 0.15 11 1 -0.02 -0.01 -0.15 0.04 0.02 0.25 0.05 0.03 0.35 12 6 -0.02 0.00 -0.04 0.02 0.00 0.06 0.00 0.00 0.00 13 1 0.20 0.00 0.51 -0.26 0.00 -0.66 0.00 0.00 0.00 14 6 0.00 0.00 0.01 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.00 0.02 0.01 -0.03 -0.07 -0.04 -0.12 -0.31 -0.15 16 1 -0.02 0.01 -0.15 0.04 -0.02 0.25 -0.05 0.03 -0.35 40 41 42 A A A Frequencies -- 3199.9871 3200.8636 3203.0688 Red. masses -- 1.1144 1.1140 1.1121 Frc consts -- 6.7231 6.7245 6.7223 IR Inten -- 0.0317 0.1393 61.7805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 -0.02 -0.03 -0.05 0.01 0.02 0.04 2 1 0.09 0.23 0.11 0.13 0.34 0.16 -0.12 -0.31 -0.15 3 1 0.04 -0.02 0.26 0.05 -0.03 0.40 -0.05 0.03 -0.38 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.05 0.00 0.14 0.01 0.00 0.02 -0.06 0.00 -0.16 6 6 -0.01 0.03 -0.05 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.12 -0.33 0.16 -0.10 0.25 -0.12 -0.10 0.27 -0.13 8 1 0.06 0.03 0.39 -0.04 -0.02 -0.31 -0.05 -0.03 -0.33 9 6 0.02 -0.03 0.05 -0.01 0.02 -0.03 0.01 -0.02 0.04 10 1 -0.13 0.36 -0.17 0.08 -0.21 0.10 -0.10 0.28 -0.13 11 1 -0.06 -0.03 -0.41 0.03 0.02 0.26 -0.05 -0.03 -0.34 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 -0.15 -0.01 0.00 -0.03 -0.06 0.00 -0.15 14 6 0.01 0.02 0.03 0.02 0.03 0.05 0.01 0.02 0.04 15 1 -0.09 -0.23 -0.11 -0.13 -0.35 -0.17 -0.10 -0.27 -0.13 16 1 -0.04 0.02 -0.26 -0.06 0.03 -0.42 -0.04 0.03 -0.33 ------------------- - 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 -- 399.73632 443.42367 733.93511 X 0.99990 0.00063 0.01410 Y -0.00063 1.00000 -0.00001 Z -0.01410 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21668 0.19533 0.11801 Rotational constants (GHZ): 4.51483 4.07002 2.45899 1 imaginary frequencies ignored. Zero-point vibrational energy 372962.6 (Joules/Mol) 89.14021 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.64 385.32 540.47 557.77 632.12 (Kelvin) 700.37 745.54 1122.64 1138.67 1191.94 1269.81 1353.05 1422.67 1424.48 1441.76 1491.62 1515.45 1519.07 1621.35 1622.00 1669.79 1812.94 1829.64 1866.29 1872.74 2071.15 2118.55 2229.31 2230.74 2238.77 2315.83 4500.56 4502.10 4506.62 4507.46 4523.37 4525.28 4599.33 4604.06 4605.32 4608.50 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147976 Thermal correction to Enthalpy= 0.148920 Thermal correction to Gibbs Free Energy= 0.113168 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409007 Sum of electronic and thermal Enthalpies= -234.408063 Sum of electronic and thermal Free Energies= -234.443815 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.856 23.282 75.246 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.079 17.320 9.750 Vibration 1 0.635 1.848 2.186 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.497 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.692 Vibration 7 0.873 1.210 0.614 Q Log10(Q) Ln(Q) Total Bot 0.884141D-52 -52.053478 -119.857564 Total V=0 0.193497D+14 13.286673 30.593696 Vib (Bot) 0.234289D-64 -64.630247 -148.816644 Vib (Bot) 1 0.102808D+01 0.012028 0.027694 Vib (Bot) 2 0.722426D+00 -0.141206 -0.325140 Vib (Bot) 3 0.482778D+00 -0.316252 -0.728198 Vib (Bot) 4 0.463869D+00 -0.333605 -0.768153 Vib (Bot) 5 0.393676D+00 -0.404861 -0.932228 Vib (Bot) 6 0.341575D+00 -0.466515 -1.074189 Vib (Bot) 7 0.312025D+00 -0.505810 -1.164671 Vib (V=0) 0.512749D+01 0.709905 1.634616 Vib (V=0) 1 0.164322D+01 0.215696 0.496658 Vib (V=0) 2 0.137858D+01 0.139431 0.321053 Vib (V=0) 3 0.119504D+01 0.077381 0.178176 Vib (V=0) 4 0.118204D+01 0.072631 0.167239 Vib (V=0) 5 0.113638D+01 0.055524 0.127849 Vib (V=0) 6 0.110554D+01 0.043573 0.100330 Vib (V=0) 7 0.108937D+01 0.037176 0.085602 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129113D+06 5.110971 11.768447 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010203 -0.000028162 -0.000019869 2 1 0.000007155 0.000071046 0.000018074 3 1 0.000006641 0.000010134 -0.000004152 4 6 -0.000035594 -0.000085995 -0.000040543 5 1 0.000019319 0.000013153 0.000012224 6 6 -0.000051260 -0.000007578 -0.000058898 7 1 0.000035969 0.000021056 0.000040661 8 1 0.000025843 -0.000009118 0.000002951 9 6 -0.000001662 0.000070000 0.000015274 10 1 -0.000025063 -0.000005961 -0.000023026 11 1 0.000014350 -0.000002639 0.000000675 12 6 0.000044548 -0.000012728 0.000025530 13 1 -0.000012401 -0.000004679 0.000026885 14 6 0.000016824 -0.000004920 0.000029373 15 1 -0.000028801 -0.000007214 -0.000023739 16 1 -0.000005665 -0.000016396 -0.000001421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085995 RMS 0.000029349 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059626 RMS 0.000016727 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 --- -0.04976 0.00747 0.00970 0.01258 0.01280 Eigenvalues --- 0.01413 0.01467 0.01915 0.02321 0.02576 Eigenvalues --- 0.02671 0.02824 0.03220 0.04086 0.04895 Eigenvalues --- 0.05390 0.06161 0.07978 0.08772 0.09989 Eigenvalues --- 0.10118 0.10542 0.11596 0.11954 0.13195 Eigenvalues --- 0.13693 0.15640 0.19880 0.32382 0.33118 Eigenvalues --- 0.33660 0.34650 0.34985 0.35053 0.35163 Eigenvalues --- 0.35488 0.35576 0.35579 0.36173 0.43138 Eigenvalues --- 0.46693 0.47764 Eigenvectors required to have negative eigenvalues: R4 R10 D25 D2 D29 1 0.33283 -0.33265 -0.16527 -0.16521 -0.16514 D42 D10 D38 D4 D32 1 -0.16514 0.16067 0.16054 0.16049 0.16048 Angle between quadratic step and forces= 57.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039640 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05939 0.00006 0.00000 0.00017 0.00017 2.05956 R2 2.05711 0.00000 0.00000 0.00001 0.00001 2.05712 R3 2.65964 0.00005 0.00000 0.00019 0.00019 2.65983 R4 5.00987 0.00000 0.00000 0.00008 0.00008 5.00994 R5 2.06081 0.00000 0.00000 -0.00003 -0.00003 2.06078 R6 2.65981 0.00000 0.00000 0.00002 0.00002 2.65982 R7 5.49908 -0.00002 0.00000 -0.00048 -0.00048 5.49860 R8 2.05960 -0.00003 0.00000 -0.00004 -0.00004 2.05956 R9 2.05710 0.00000 0.00000 0.00002 0.00002 2.05712 R10 5.00770 0.00001 0.00000 0.00225 0.00225 5.00995 R11 2.05957 -0.00001 0.00000 -0.00001 -0.00001 2.05956 R12 2.05710 0.00000 0.00000 0.00002 0.00002 2.05712 R13 2.65966 0.00005 0.00000 0.00016 0.00016 2.65982 R14 2.06071 0.00003 0.00000 0.00007 0.00007 2.06078 R15 2.65977 0.00003 0.00000 0.00006 0.00006 2.65983 R16 2.05952 0.00000 0.00000 0.00004 0.00004 2.05956 R17 2.05710 0.00000 0.00000 0.00002 0.00002 2.05712 A1 1.96386 -0.00003 0.00000 -0.00044 -0.00044 1.96342 A2 2.06356 0.00005 0.00000 0.00034 0.00034 2.06390 A3 2.05904 -0.00001 0.00000 -0.00018 -0.00018 2.05887 A4 1.17323 0.00002 0.00000 0.00007 0.00007 1.17331 A5 2.05311 0.00000 0.00000 0.00004 0.00004 2.05315 A6 2.09365 0.00000 0.00000 -0.00009 -0.00009 2.09356 A7 1.15772 -0.00001 0.00000 -0.00020 -0.00020 1.15752 A8 2.05284 0.00001 0.00000 0.00030 0.00030 2.05314 A9 2.11734 0.00002 0.00000 0.00080 0.00080 2.11813 A10 1.15753 0.00001 0.00000 0.00001 0.00001 1.15753 A11 2.06414 -0.00001 0.00000 -0.00023 -0.00023 2.06391 A12 2.05906 0.00000 0.00000 -0.00018 -0.00018 2.05888 A13 1.96378 -0.00001 0.00000 -0.00035 -0.00035 1.96342 A14 1.17404 -0.00001 0.00000 -0.00072 -0.00072 1.17332 A15 1.96354 0.00000 0.00000 -0.00011 -0.00011 1.96342 A16 2.06398 -0.00001 0.00000 -0.00007 -0.00007 2.06391 A17 2.05901 0.00001 0.00000 -0.00013 -0.00013 2.05888 A18 1.17351 -0.00001 0.00000 -0.00019 -0.00019 1.17332 A19 1.15758 0.00002 0.00000 -0.00005 -0.00005 1.15753 A20 2.11785 0.00001 0.00000 0.00028 0.00028 2.11813 A21 1.15742 -0.00001 0.00000 0.00010 0.00010 1.15753 A22 2.05309 -0.00001 0.00000 0.00005 0.00005 2.05314 A23 2.09350 0.00002 0.00000 0.00006 0.00006 2.09356 A24 2.05312 0.00000 0.00000 0.00003 0.00003 2.05315 A25 2.06401 0.00000 0.00000 -0.00011 -0.00011 2.06390 A26 2.05887 0.00001 0.00000 0.00000 0.00000 2.05887 A27 1.96373 -0.00002 0.00000 -0.00031 -0.00031 1.96342 A28 1.17383 -0.00001 0.00000 -0.00052 -0.00052 1.17331 D1 -1.43076 0.00001 0.00000 -0.00042 -0.00042 -1.43118 D2 2.35598 0.00000 0.00000 0.00006 0.00006 2.35604 D3 -0.39486 0.00001 0.00000 0.00008 0.00008 -0.39477 D4 -3.09874 -0.00001 0.00000 -0.00061 -0.00061 -3.09934 D5 -2.38927 -0.00001 0.00000 -0.00075 -0.00075 -2.39002 D6 -2.85625 0.00001 0.00000 0.00067 0.00067 -2.85558 D7 0.72305 -0.00001 0.00000 -0.00002 -0.00002 0.72303 D8 1.43252 -0.00001 0.00000 -0.00017 -0.00017 1.43235 D9 -0.79572 0.00002 0.00000 0.00105 0.00105 -0.79468 D10 3.09850 0.00002 0.00000 0.00081 0.00081 3.09931 D11 -0.72255 -0.00001 0.00000 -0.00047 -0.00047 -0.72302 D12 0.39456 0.00001 0.00000 0.00019 0.00018 0.39474 D13 2.85669 -0.00002 0.00000 -0.00110 -0.00110 2.85560 D14 2.38897 0.00003 0.00000 0.00103 0.00103 2.39000 D15 -1.43208 0.00000 0.00000 -0.00025 -0.00025 -1.43233 D16 0.66371 -0.00001 0.00000 0.00020 0.00020 0.66391 D17 -1.23908 -0.00001 0.00000 0.00024 0.00024 -1.23884 D18 3.14136 0.00000 0.00000 0.00023 0.00023 -3.14159 D19 -1.23930 0.00000 0.00000 0.00046 0.00046 -1.23884 D20 3.14110 0.00000 0.00000 0.00050 0.00050 -3.14159 D21 1.23835 0.00001 0.00000 0.00048 0.00048 1.23884 D22 3.14129 0.00000 0.00000 0.00030 0.00030 -3.14159 D23 1.23850 0.00000 0.00000 0.00034 0.00034 1.23884 D24 -0.66424 0.00001 0.00000 0.00033 0.00033 -0.66391 D25 -2.35542 -0.00001 0.00000 -0.00059 -0.00059 -2.35601 D26 1.43059 0.00001 0.00000 0.00056 0.00056 1.43115 D27 0.79507 -0.00001 0.00000 -0.00039 -0.00039 0.79468 D28 -1.43066 -0.00001 0.00000 -0.00049 -0.00049 -1.43115 D29 2.35600 -0.00001 0.00000 0.00001 0.00001 2.35601 D30 -2.38913 -0.00002 0.00000 -0.00087 -0.00087 -2.39000 D31 -0.39416 0.00000 0.00000 -0.00058 -0.00058 -0.39474 D32 -3.09841 -0.00002 0.00000 -0.00091 -0.00091 -3.09931 D33 1.43268 -0.00002 0.00000 -0.00035 -0.00035 1.43233 D34 -2.85554 0.00000 0.00000 -0.00005 -0.00005 -2.85560 D35 0.72340 -0.00002 0.00000 -0.00038 -0.00038 0.72302 D36 2.38942 0.00001 0.00000 0.00060 0.00060 2.39002 D37 -1.43221 0.00000 0.00000 -0.00014 -0.00014 -1.43235 D38 3.09876 0.00002 0.00000 0.00058 0.00058 3.09934 D39 -0.72287 0.00001 0.00000 -0.00016 -0.00016 -0.72303 D40 0.39452 0.00000 0.00000 0.00025 0.00025 0.39477 D41 2.85608 -0.00001 0.00000 -0.00050 -0.00050 2.85558 D42 -2.35584 0.00000 0.00000 -0.00020 -0.00020 -2.35604 D43 1.43078 0.00000 0.00000 0.00039 0.00039 1.43118 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001353 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-1.851436D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4074 -DE/DX = 0.0001 ! ! R4 R(2,10) 2.6511 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4075 -DE/DX = 0.0 ! ! R7 R(4,12) 2.91 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R10 R(7,15) 2.65 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R13 R(9,12) 1.4074 -DE/DX = 0.0001 ! ! R14 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R15 R(12,14) 1.4075 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.5207 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2333 -DE/DX = 0.0 ! ! A3 A(3,1,4) 117.9746 -DE/DX = 0.0 ! ! A4 A(1,2,10) 67.2213 -DE/DX = 0.0 ! ! A5 A(1,4,5) 117.6343 -DE/DX = 0.0 ! ! A6 A(1,4,6) 119.9572 -DE/DX = 0.0 ! ! A7 A(1,4,12) 66.3327 -DE/DX = 0.0 ! ! A8 A(5,4,6) 117.619 -DE/DX = 0.0 ! ! A9 A(5,4,12) 121.3144 -DE/DX = 0.0 ! ! A10 A(6,4,12) 66.3214 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.2664 -DE/DX = 0.0 ! ! A12 A(4,6,8) 117.9754 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.5161 -DE/DX = 0.0 ! ! A14 A(6,7,15) 67.2674 -DE/DX = 0.0 ! ! A15 A(10,9,11) 112.5024 -DE/DX = 0.0 ! ! A16 A(10,9,12) 118.2575 -DE/DX = 0.0 ! ! A17 A(11,9,12) 117.9728 -DE/DX = 0.0 ! ! A18 A(2,10,9) 67.2371 -DE/DX = 0.0 ! ! A19 A(4,12,9) 66.3245 -DE/DX = 0.0 ! ! A20 A(4,12,13) 121.3441 -DE/DX = 0.0 ! ! A21 A(4,12,14) 66.3155 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.6334 -DE/DX = 0.0 ! ! A23 A(9,12,14) 119.9488 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.635 -DE/DX = 0.0 ! ! A25 A(12,14,15) 118.2591 -DE/DX = 0.0 ! ! A26 A(12,14,16) 117.9643 -DE/DX = 0.0 ! ! A27 A(15,14,16) 112.5132 -DE/DX = 0.0 ! ! A28 A(7,15,14) 67.2554 -DE/DX = 0.0 ! ! D1 D(3,1,2,10) -81.9763 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 134.9877 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -22.6236 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) -177.5446 -DE/DX = 0.0 ! ! D5 D(2,1,4,12) -136.8953 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -163.6512 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 41.4278 -DE/DX = 0.0 ! ! D8 D(3,1,4,12) 82.0771 -DE/DX = 0.0 ! ! D9 D(1,2,10,9) -45.5916 -DE/DX = 0.0 ! ! D10 D(1,4,6,7) 177.5311 -DE/DX = 0.0 ! ! D11 D(1,4,6,8) -41.3988 -DE/DX = 0.0 ! ! D12 D(5,4,6,7) 22.6064 -DE/DX = 0.0 ! ! D13 D(5,4,6,8) 163.6765 -DE/DX = 0.0 ! ! D14 D(12,4,6,7) 136.8776 -DE/DX = 0.0 ! ! D15 D(12,4,6,8) -82.0524 -DE/DX = 0.0 ! ! D16 D(1,4,12,9) 38.0278 -DE/DX = 0.0 ! ! D17 D(1,4,12,13) -70.994 -DE/DX = 0.0 ! ! D18 D(1,4,12,14) -180.0132 -DE/DX = 0.0 ! ! D19 D(5,4,12,9) -71.0066 -DE/DX = 0.0 ! ! D20 D(5,4,12,13) -180.0284 -DE/DX = 0.0 ! ! D21 D(5,4,12,14) 70.9524 -DE/DX = 0.0 ! ! D22 D(6,4,12,9) -180.0171 -DE/DX = 0.0 ! ! D23 D(6,4,12,13) 70.9611 -DE/DX = 0.0 ! ! D24 D(6,4,12,14) -38.0581 -DE/DX = 0.0 ! ! D25 D(4,6,7,15) -134.9557 -DE/DX = 0.0 ! ! D26 D(8,6,7,15) 81.967 -DE/DX = 0.0 ! ! D27 D(6,7,15,14) 45.5543 -DE/DX = 0.0 ! ! D28 D(11,9,10,2) -81.9708 -DE/DX = 0.0 ! ! D29 D(12,9,10,2) 134.9889 -DE/DX = 0.0 ! ! D30 D(10,9,12,4) -136.887 -DE/DX = 0.0 ! ! D31 D(10,9,12,13) -22.5839 -DE/DX = 0.0 ! ! D32 D(10,9,12,14) -177.5256 -DE/DX = 0.0 ! ! D33 D(11,9,12,4) 82.0863 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -163.6106 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) 41.4476 -DE/DX = 0.0 ! ! D36 D(4,12,14,15) 136.9039 -DE/DX = 0.0 ! ! D37 D(4,12,14,16) -82.0594 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 177.5459 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -41.4173 -DE/DX = 0.0 ! ! D40 D(13,12,14,15) 22.6046 -DE/DX = 0.0 ! ! D41 D(13,12,14,16) 163.6413 -DE/DX = 0.0 ! ! D42 D(12,14,15,7) -134.9795 -DE/DX = 0.0 ! ! D43 D(16,14,15,7) 81.9778 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RB3LYP|6-31G(d)|C6H10|QL811|12-Mar -2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-0.1237735255,1.2385798913,-0.0581 499029|H,0.2890192999,2.1737087177,-0.435988828|H,-0.3564641239,1.2846 669039,1.0042652562|C,0.3855151601,0.030777037,-0.5706586318|H,0.86791 40658,0.0596036375,-1.5482707223|C,-0.1568579504,-1.1968628065,-0.1466 129457|H,0.2303004904,-2.1133705671,-0.5915705888|H,-0.3922112334,-1.3 134411637,0.9097983889|C,-1.9705720951,1.2881542042,-0.7365280724|H,-2 .3579582397,2.2044245077,-0.2913115474|H,-1.7357751423,1.4052104402,-1 .7930117526|C,-2.5128795703,0.0604407154,-0.3128701045|H,-2.995768589, 0.0311701489,0.6644295599|C,-2.0031972836,-1.1471598897,-0.8256537532| H,-2.4156152396,-2.0828015053,-0.4484715165|H,-1.7701581034,-1.1926390 218,-1.8880159489||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5569829| RMSD=1.270e-009|RMSF=2.935e-005|ZeroPoint=0.142054|Thermal=0.1479756|D ipole=0.0000271,-0.0002249,-0.0000257|DipoleDeriv=0.2120261,0.0375855, -0.0363702,0.1364842,0.0487498,-0.0534814,0.0944999,0.0787262,0.117885 8,0.0522327,-0.1273067,0.0104544,-0.0637404,-0.0809899,0.0249055,0.020 4184,0.0145629,0.0234412,0.0074312,-0.0072146,0.0381181,-0.0295737,0.0 135881,0.013983,-0.0094552,-0.0387799,-0.1087157,-0.6573776,0.012734,- 0.0932087,0.0225546,0.0228987,0.0008465,-0.3642181,0.0045373,0.0355617 ,0.1128294,-0.0035979,0.0616793,-0.0071181,0.0123964,0.0031371,0.15856 13,0.0018283,-0.0974902,0.2069045,-0.038967,-0.037849,-0.1472154,0.056 0213,0.0497692,0.0819408,-0.0858844,0.1156111,0.0573668,0.1223844,0.01 87511,0.0584118,-0.0826923,-0.0328293,0.0243589,-0.0227285,0.0200509,0 .0083948,0.0044035,0.0383816,0.030226,0.0101619,-0.0063579,-0.0061044, 0.0476209,-0.1063154,0.2070844,-0.0389591,-0.0377307,-0.1472272,0.0559 788,0.0498046,0.0818917,-0.0857193,0.1156704,0.0572959,0.1225127,0.018 7789,0.0584507,-0.0827133,-0.0328987,0.0243714,-0.0227689,0.0200004,0. 0083878,0.0045088,0.0382808,0.0302579,0.0101556,-0.0062977,-0.006116,0 .0476909,-0.1063689,-0.6570614,0.0124194,-0.0933405,0.0225419,0.022703 6,0.0007849,-0.3642142,0.0043294,0.0354152,0.1127233,-0.0036075,0.0617 729,-0.0071498,0.0124269,0.0031971,0.1586167,0.0019028,-0.0973772,0.21 2126,0.0374551,-0.0363237,0.136418,0.048909,-0.0534908,0.0945566,0.078 8977,0.1178627,0.0522691,-0.1272479,0.0104102,-0.0637664,-0.0811416,0. 0248618,0.0203682,0.0144956,0.0235301,0.007367,-0.0071027,0.0381955,-0 .0295542,0.013547,0.0140659,-0.009476,-0.038711,-0.1087622|Polar=73.78 42458,0.1794955,75.8672826,-4.1208045,0.9152217,52.3420806|PG=C01 [X(C 6H10)]|NImag=1||0.15003055,0.05168458,0.66932620,-0.18190795,0.0293648 2,0.57593587,-0.07426687,-0.10051542,0.04719606,0.08089131,-0.08922210 ,-0.25664358,0.08275108,0.09749034,0.27437084,0.04815627,0.08137992,-0 .08845714,-0.04706111,-0.09020710,0.08782417,-0.03802542,-0.00687065,0 .06267369,-0.00224932,0.00139327,0.01164318,0.05795223,0.00070994,-0.0 5692010,-0.00579338,-0.00472397,0.00305247,0.02625143,-0.00257388,0.05 423685,0.07230302,-0.01031082,-0.31885993,0.00158028,-0.00124803,-0.00 777976,-0.07113911,0.01031489,0.33645279,-0.08213511,0.07841118,0.0602 2629,0.00775711,-0.01409805,-0.00650890,-0.00542095,0.00649154,0.00197 369,0.32002772,0.02063399,-0.27071871,-0.08922544,0.01742354,-0.019063 50,-0.00784961,0.00945986,0.00241053,0.00357660,0.01281058,0.65331429, 0.05293831,-0.09095719,-0.13815517,-0.00561130,0.01185589,0.00527066,0 .01624018,-0.02795185,-0.00817231,-0.22979284,0.00773615,0.52966051,-0 .00201978,-0.00079558,0.01065063,-0.00291725,0.00054876,-0.00215135,0. 00410669,0.00091525,0.00155679,-0.08877980,-0.00358170,0.11055975,0.08 954756,0.01101168,0.00236746,-0.02792554,-0.00050333,0.00126485,0.0002 8784,0.00313522,-0.00414904,-0.00159280,-0.00397656,-0.05780602,0.0061 5930,0.00437232,0.06035237,0.00450801,0.00144260,-0.00947392,-0.002247 97,0.00005942,0.00009365,0.00345243,-0.00238462,0.00139397,0.12153251, 0.00601050,-0.26928308,-0.13165688,-0.00626388,0.28252406,0.05306013,- 0.02138349,-0.00550029,-0.00011660,0.00368004,0.00055528,-0.00721066,0 .00099522,-0.00245111,-0.08506197,-0.02965650,0.05341147,-0.00230861,- 0.01121355,0.00367497,0.14793762,0.01885428,-0.05251884,0.00574719,0.0 0099153,-0.00369337,-0.00284583,-0.00393399,0.00139834,-0.00028673,-0. 08776879,-0.27984546,0.07901117,0.00009362,0.00069399,-0.00082363,-0.0 2404021,0.67459786,-0.00423394,-0.01024487,0.01099898,0.00329444,-0.00 337597,0.00071093,-0.00156259,-0.00047964,0.00046705,0.05643955,0.0771 7183,-0.12590832,0.01144830,0.02835976,-0.00752104,-0.18534751,-0.0172 7098,0.57245464,-0.00025777,-0.00132615,0.00329844,0.00032437,-0.00067 101,0.00021150,-0.00012294,0.00023251,0.00051869,0.00765590,-0.0176783 6,-0.00723777,-0.00290940,0.00077929,-0.00219948,-0.06923310,0.0918260 1,0.05166680,0.07575551,-0.00381426,-0.00397919,0.00293969,0.00060834, -0.00131839,-0.00076165,0.00002885,0.00016340,-0.00003352,0.01379874,- 0.01852732,-0.01340727,-0.00027564,0.00127116,0.00008804,0.08051281,-0 .24867912,-0.09549480,-0.08856361,0.26524501,0.00035391,0.00248767,0.0 0113406,0.00027659,0.00060202,0.00078374,0.00002940,0.00059435,0.00053 170,-0.00531223,0.00626723,0.00486058,-0.00218494,-0.00014533,0.000080 14,0.05185659,-0.09412741,-0.10126509,-0.05107339,0.10418489,0.1019075 4,-0.00711121,0.00426466,-0.00124680,-0.00013113,-0.00002125,0.0000102 3,0.00155913,-0.00007620,-0.00055251,-0.00586800,-0.01042649,0.0162791 5,0.00398367,-0.00360397,0.00326423,-0.03806825,0.00173109,0.06350894, -0.00216979,-0.00203837,0.01080730,0.05828511,-0.00058273,0.00124533,0 .00057669,-0.00026057,0.00021407,-0.00061809,0.00006185,-0.00039138,-0 .00076486,-0.00641865,0.00105821,0.02815766,-0.00125275,-0.00428284,0. 00187657,-0.00652929,-0.05934920,0.02292355,0.00477151,0.00472915,-0.0 2564669,0.00767579,0.05679931,-0.00250155,0.00041670,0.00053106,0.0005 0098,-0.00000393,0.00048895,-0.00052689,0.00075564,-0.00002184,0.00141 465,-0.00297434,-0.00636541,0.00151758,0.00113395,0.00164889,0.0726591 8,0.02718844,-0.31640697,0.00197300,0.00210730,-0.00953949,-0.07140548 ,-0.02867383,0.33357323,0.09546792,-0.04413186,0.01614391,-0.01113320, 0.00131013,-0.00702704,-0.01420955,-0.00136668,-0.00515313,-0.02651276 ,0.07835733,0.00507149,0.00047444,0.00022047,-0.00039216,-0.04924456,- 0.02605360,-0.00158521,0.00177506,-0.00049857,0.00202186,0.00440393,-0 .00017812,0.00201277,0.14790578,0.03914142,-0.04337338,0.00464495,-0.0 1130891,0.00106984,-0.00623944,-0.00490332,-0.00048092,-0.00194683,0.0 0116012,0.02449913,0.00759627,-0.00002753,0.00028971,-0.00008251,-0.02 605277,-0.01525875,-0.00289799,0.00133178,0.00055981,0.00105162,0.0029 1161,0.00010205,0.00126549,-0.02404054,0.67470316,0.01903321,-0.006005 51,-0.03104356,0.00310494,0.00028447,0.00118274,-0.01856047,0.00011340 ,-0.00585976,0.00119847,0.00702928,0.00166318,0.00049472,0.00003201,-0 .00030149,-0.00156968,-0.00289024,0.00000191,0.00044001,-0.00008536,0. 00031407,0.00063713,-0.00006412,0.00052747,-0.18520777,-0.01733284,0.5 7247160,-0.01086356,0.01137281,0.00391832,0.00046782,-0.00025942,0.000 68292,0.00123482,0.00034725,0.00008213,-0.00111826,-0.00190168,-0.0020 8463,0.00001177,-0.00020577,0.00002660,0.00176837,0.00132849,0.0004405 1,-0.00026258,-0.00003527,-0.00008500,-0.00027013,-0.00002603,-0.00013 112,-0.06929042,0.09186638,0.05171632,0.07578901,-0.00048259,0.0003506 3,-0.00043194,0.00020355,0.00025926,0.00004733,0.00012386,-0.00003874, 0.00037716,0.00040148,-0.00001195,0.00049468,-0.00001591,0.00002997,-0 .00000383,-0.00049853,0.00055981,-0.00008559,-0.00003550,-0.00000672,0 .00000623,0.00004571,-0.00004491,-0.00002571,0.08054236,-0.24858910,-0 .09553220,-0.08859661,0.26515798,-0.00692346,0.00637543,0.00161592,0.0 0069850,-0.00006002,0.00017358,0.00054744,0.00032314,0.00038932,-0.000 69088,-0.00198022,-0.00099926,-0.00004979,0.00005108,0.00022045,0.0020 1950,0.00105059,0.00031441,-0.00008512,0.00000627,-0.00005847,-0.00026 213,0.00001040,-0.00014595,0.05188977,-0.09416688,-0.10132426,-0.05112 815,0.10423149,0.10198075,-0.01401110,0.00660346,-0.01813509,0.0012207 9,-0.00019686,0.00052775,-0.00260625,0.00026679,-0.00068035,0.00130678 ,-0.00733473,-0.00296640,0.00001866,0.00019499,0.00039749,0.00441251,0 .00291790,0.00063964,-0.00027181,0.00004557,-0.00026295,-0.00055231,-0 .00000160,-0.00016703,-0.03798735,0.00174067,0.06335490,-0.00216672,-0 .00204128,0.01081677,0.05821509,0.00210514,-0.00087042,0.00075824,-0.0 0038547,0.00002918,-0.00036451,-0.00014366,0.00008875,0.00019891,0.001 34112,0.00055959,0.00189434,-0.00017641,0.00009313,-0.00020617,-0.0001 8021,0.00010097,-0.00006474,-0.00002588,-0.00004498,0.00001066,-0.0000 0140,0.00002199,-0.00006059,-0.00653935,-0.05936309,0.02304252,0.00476 606,0.00473569,-0.02564547,0.00769122,0.05682108,-0.00496567,0.0024541 8,-0.00567345,0.00004452,-0.00040520,0.00033569,-0.00070072,-0.0001868 6,0.00018204,0.00081656,-0.00316087,0.00081534,-0.00053556,0.00017041, 0.00014145,0.00201034,0.00126393,0.00052815,-0.00013144,-0.00002581,-0 .00014599,-0.00016621,-0.00006075,-0.00007566,0.07252542,0.02730343,-0 .31643875,0.00197566,0.00211074,-0.00955749,-0.07127837,-0.02879509,0. 33360452,-0.02859895,0.00019013,0.00100098,-0.00107665,-0.00032328,-0. 00066325,0.00146525,-0.00142548,0.00079952,-0.01429695,-0.00057924,-0. 00227892,0.00068083,-0.00000997,-0.00014821,-0.02651674,0.00116338,0.0 0120112,-0.00111750,0.00040190,-0.00069152,0.00130481,0.00134236,0.000 81763,-0.08508540,-0.08784636,0.05642574,0.00766028,0.01380615,-0.0053 0570,-0.00586820,-0.00641937,0.00141855,0.32022000,-0.07704997,0.02754 225,-0.00524723,0.00207449,-0.00017041,0.00206095,0.00750417,0.0003016 6,0.00310812,-0.00057494,-0.06305615,-0.00245825,-0.00004071,-0.000484 55,-0.00003260,0.07834437,0.02448934,0.00704500,-0.00190728,-0.0000108 8,-0.00198202,-0.00732313,0.00055564,-0.00316339,-0.02971094,-0.280020 65,0.07715408,-0.01766596,-0.01853646,0.00626831,-0.01045510,0.0010446 1,-0.00296585,0.01291720,0.65327589,-0.00077027,-0.00584232,0.00072268 ,-0.00195239,-0.00037658,-0.00088369,-0.00247722,-0.00185217,0.0009073 5,-0.00227738,-0.00247719,0.00540118,0.00066991,-0.00004393,0.00047087 ,0.00508519,0.00760814,0.00166784,-0.00208638,0.00049476,-0.00100185,- 0.00297021,0.00189535,0.00081570,0.05340946,0.07902737,-0.12587112,-0. 00723803,-0.01341796,0.00486111,0.01627587,0.02816385,-0.00636195,-0.2 2997667,0.00758504,0.52959024,0.00046240,-0.00001159,0.00049323,0.0000 1791,0.00001974,-0.00005006,0.00001934,0.00021643,-0.00052538,0.000681 57,-0.00004259,0.00066913,-0.00039539,0.00001350,-0.00023812,0.0004743 1,-0.00002738,0.00049497,0.00001187,-0.00001596,-0.00004972,0.00001797 ,-0.00017573,-0.00053588,-0.00229916,0.00009698,0.01144563,-0.00291061 ,-0.00027549,-0.00218599,0.00398459,-0.00125080,0.00151166,-0.08890920 ,-0.00363659,0.11070892,0.08968159,-0.00019657,0.00028747,-0.00000227, 0.00020336,0.00002830,-0.00006361,-0.00022167,0.00009098,-0.00015965,- 0.00001053,-0.00048467,-0.00004384,0.00001325,-0.00004857,0.00000373,0 .00022072,0.00028972,0.00003240,-0.00020598,0.00002998,0.00005084,0.00 019482,0.00009326,0.00017062,-0.01121892,0.00068552,0.02835615,0.00077 914,0.00127231,-0.00014479,-0.00360461,-0.00428268,0.00113313,-0.00403 150,-0.05780082,0.00625309,0.00442610,0.06034179,-0.00040752,0.0001383 5,-0.00029517,0.00004176,-0.00001090,0.00021594,0.00038787,0.00019177, 0.00014341,-0.00014825,-0.00003444,0.00047048,-0.00023857,0.00000356,- 0.00006014,-0.00039095,-0.00008215,-0.00030094,0.00002643,-0.00000395, 0.00022053,0.00039763,-0.00020599,0.00014126,0.00367532,-0.00081881,-0 .00749935,-0.00220324,0.00008802,0.00007845,0.00326810,0.00187432,0.00 164782,0.12166879,0.00610541,-0.26924095,-0.13179780,-0.00636430,0.282 47250,-0.04780419,0.02696224,0.00042403,0.00174231,0.00032176,0.002021 57,0.00433049,-0.00007929,0.00197909,-0.02862493,-0.07706216,-0.000759 78,0.00046957,-0.00019657,-0.00040319,0.09545990,0.03912985,0.01907230 ,-0.01088234,-0.00048016,-0.00693307,-0.01399501,0.00210199,-0.0049706 8,0.05306343,0.01887471,-0.00425196,-0.00025032,-0.00381532,0.00035470 ,-0.00712450,-0.00058274,-0.00249761,-0.08219054,0.02064751,0.05296015 ,-0.00202529,0.01102109,0.00451396,0.15008982,0.02696698,-0.01702518,0 .00171549,-0.00138726,0.00065604,-0.00108139,-0.00306870,0.00027270,-0 .00134055,0.00018794,0.02754295,-0.00585255,-0.00001394,0.00028891,0.0 0013533,-0.04413897,-0.04337001,-0.00601677,0.01138437,0.00034643,0.00 638124,0.00659676,-0.00086762,0.00245592,-0.02136685,-0.05253262,-0.01 024667,-0.00133053,-0.00398342,0.00248495,0.00426935,0.00124353,0.0004 1367,0.07839972,-0.27051330,-0.09091211,-0.00080100,0.00238132,0.00144 641,0.05160162,0.66920968,0.00041245,0.00172475,0.00034038,0.00034474, 0.00009870,0.00024359,0.00042237,0.00002844,0.00043606,0.00099298,-0.0 0526517,0.00072299,0.00049601,-0.00000310,-0.00029471,0.01618045,0.004 64748,-0.03105126,0.00391160,-0.00043195,0.00161484,-0.01814590,0.0007 5993,-0.00568753,-0.00548598,0.00573184,0.01100006,0.00329715,0.002936 89,0.00113504,-0.00124950,0.00057865,0.00053119,0.06027169,-0.08921068 ,-0.13816465,0.01065145,-0.02791768,-0.00947984,-0.18195154,0.02936175 ,0.57580038,0.00174624,-0.00139030,0.00034322,-0.00026041,0.00004855,- 0.00008224,-0.00027152,0.00004159,-0.00012817,-0.00107354,0.00207845,- 0.00195262,0.00001786,0.00020404,0.00004121,-0.01115386,-0.01131717,0. 00309354,0.00046880,0.00020232,0.00069945,0.00122076,-0.00038501,0.000 04555,-0.00012357,0.00099106,0.00329844,0.00032483,0.00060965,0.000276 38,-0.00013057,-0.00026132,0.00050119,0.00775894,0.01742851,-0.0056132 7,-0.00291441,-0.00050459,-0.00224885,-0.07418388,-0.10040971,0.047080 92,0.08082696,0.00031996,0.00065694,0.00009899,0.00004824,-0.00000855, -0.00000024,-0.00002018,-0.00004705,0.00003657,-0.00032516,-0.00017143 ,-0.00037724,0.00002010,0.00002829,-0.00001072,0.00130912,0.00106658,0 .00028549,-0.00025865,0.00026117,-0.00005897,-0.00019633,0.00002831,-0 .00040511,0.00368177,-0.00368880,-0.00337641,-0.00067058,-0.00131803,0 .00060167,-0.00002164,0.00021417,-0.00000383,-0.01408831,-0.01903809,0 .01183672,0.00054798,0.00126351,0.00005900,-0.08913156,-0.25673822,0.0 8260291,0.09740112,0.27445632,0.00202267,-0.00108234,0.00024291,-0.000 08217,-0.00000021,-0.00005899,-0.00026547,0.00000388,-0.00014399,-0.00 066345,0.00206290,-0.00088668,-0.00005009,-0.00006328,0.00021628,-0.00 703617,-0.00624361,0.00118031,0.00068397,0.00004652,0.00017463,0.00052 720,-0.00036511,0.00033514,0.00055565,-0.00284651,0.00071035,0.0002114 7,-0.00076192,0.00078410,0.00001111,-0.00061876,0.00048883,-0.00651943 ,-0.00785120,0.00526681,-0.00214914,0.00029063,0.00009278,0.04805069,0 .08121817,-0.08832392,-0.04693652,-0.09004999,0.08768465,0.00432674,-0 .00306402,0.00042133,-0.00027021,-0.00002063,-0.00026475,-0.00055134,0 .00002900,-0.00016344,0.00146317,0.00749971,-0.00248522,0.00001917,-0. 00022179,0.00038856,-0.01419851,-0.00489501,-0.01857083,0.00123572,0.0 0012329,0.00054773,-0.00260954,-0.00014303,-0.00070272,-0.00720458,-0. 00393529,-0.00155964,-0.00012429,0.00002850,0.00002816,0.00156040,0.00 006307,-0.00052833,-0.00542998,0.00944837,0.01625233,0.00410251,0.0031 3589,0.00345532,-0.03807451,-0.00688979,0.06277110,-0.00225263,0.00138 411,0.01163968,0.05800788,-0.00007974,0.00027312,0.00002865,0.00004152 ,-0.00004703,0.00000398,0.00002899,0.00001155,0.00007154,-0.00143003,0 .00030050,-0.00185726,0.00021686,0.00009119,0.00019178,-0.00136876,-0. 00048186,0.00011333,0.00034696,-0.00003951,0.00032368,0.00026670,0.000 08863,-0.00018716,0.00099336,0.00139810,-0.00047855,0.00023171,0.00016 368,0.00059403,-0.00007412,-0.00039153,0.00075477,0.00650266,0.0024219 3,-0.02794207,0.00091641,-0.00414742,-0.00238629,0.00068704,-0.0569111 8,-0.00564275,-0.00473719,0.00303488,0.02626082,-0.00254237,0.05423496 ,0.00198251,-0.00134137,0.00043649,-0.00012787,0.00003638,-0.00014405, -0.00016408,0.00007158,-0.00006608,0.00079923,0.00311279,0.00090531,-0 .00052651,-0.00016005,0.00014463,-0.00515726,-0.00194637,-0.00587060,0 .00008314,0.00037684,0.00038908,-0.00068257,0.00019930,0.00018115,-0.0 0245436,-0.00028915,0.00046693,0.00051910,-0.00003340,0.00053233,-0.00 055196,-0.00076617,-0.00002172,0.00197967,0.00358429,-0.00817956,0.001 55709,-0.00159445,0.00139322,0.07239135,-0.01016287,-0.31882262,0.0015 8178,-0.00123884,-0.00776322,-0.07122927,0.01015150,0.33641871||0.0000 1020,0.00002816,0.00001987,-0.00000716,-0.00007105,-0.00001807,-0.0000 0664,-0.00001013,0.00000415,0.00003559,0.00008599,0.00004054,-0.000019 32,-0.00001315,-0.00001222,0.00005126,0.00000758,0.00005890,-0.0000359 7,-0.00002106,-0.00004066,-0.00002584,0.00000912,-0.00000295,0.0000016 6,-0.00007000,-0.00001527,0.00002506,0.00000596,0.00002303,-0.00001435 ,0.00000264,-0.00000068,-0.00004455,0.00001273,-0.00002553,0.00001240, 0.00000468,-0.00002689,-0.00001682,0.00000492,-0.00002937,0.00002880,0 .00000721,0.00002374,0.00000566,0.00001640,0.00000142|||@ Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 21:57:44 2014.