Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7472. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ad4812\pictures\Y3TransitionStructures\New folder\Ally l\chairapproximationc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.3839 1.03715 0. H -3.25468 0.46872 0.26146 H -2.48034 2.10625 -0.03079 C -1.17518 0.41735 -0.28857 C -0.01223 1.09342 -0.63338 H -1.13726 -0.65649 -0.24197 H 0.8972 0.56722 -0.84734 H 0.00861 2.1653 -0.6955 C -0.67626 0.61575 -2.67566 H 0.20273 1.17121 -2.93751 H -0.58838 -0.45291 -2.61675 C -1.88459 1.25121 -2.42158 C -3.05782 0.59233 -2.07831 H -1.91367 2.32379 -2.49549 H -3.96645 1.13021 -1.8918 H -3.0877 -0.47749 -1.98987 Add virtual bond connecting atoms C9 and C5 Dist= 4.16D+00. Add virtual bond connecting atoms H10 and C5 Dist= 4.38D+00. Add virtual bond connecting atoms H10 and H7 Dist= 4.32D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.21D+00. Add virtual bond connecting atoms C13 and H2 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3887 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.2297 calculate D2E/DX2 analytically ! ! R5 R(2,13) 2.3513 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.3887 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0755 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.0723 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(5,9) 2.2 calculate D2E/DX2 analytically ! ! R11 R(5,10) 2.3154 calculate D2E/DX2 analytically ! ! R12 R(7,10) 2.2838 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3887 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3887 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0755 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0723 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.505 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.3943 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.1007 calculate D2E/DX2 analytically ! ! A4 A(3,1,13) 98.3223 calculate D2E/DX2 analytically ! ! A5 A(4,1,13) 88.8735 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 124.2802 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 117.8599 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 117.8599 calculate D2E/DX2 analytically ! ! A9 A(4,5,7) 121.3943 calculate D2E/DX2 analytically ! ! A10 A(4,5,8) 121.1007 calculate D2E/DX2 analytically ! ! A11 A(4,5,9) 82.6473 calculate D2E/DX2 analytically ! ! A12 A(4,5,10) 109.9493 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 117.505 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 87.9491 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 99.7227 calculate D2E/DX2 analytically ! ! A16 A(8,5,10) 84.6699 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 98.0734 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 89.6237 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 117.505 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 121.3943 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 121.1007 calculate D2E/DX2 analytically ! ! A22 A(7,10,9) 83.6139 calculate D2E/DX2 analytically ! ! A23 A(9,12,13) 124.2802 calculate D2E/DX2 analytically ! ! A24 A(9,12,14) 117.8599 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 117.8599 calculate D2E/DX2 analytically ! ! A26 A(1,13,12) 83.1308 calculate D2E/DX2 analytically ! ! A27 A(1,13,15) 89.6511 calculate D2E/DX2 analytically ! ! A28 A(1,13,16) 97.4919 calculate D2E/DX2 analytically ! ! A29 A(2,13,12) 109.9778 calculate D2E/DX2 analytically ! ! A30 A(2,13,15) 77.4275 calculate D2E/DX2 analytically ! ! A31 A(2,13,16) 82.1454 calculate D2E/DX2 analytically ! ! A32 A(12,13,15) 121.3943 calculate D2E/DX2 analytically ! ! A33 A(12,13,16) 121.1007 calculate D2E/DX2 analytically ! ! A34 A(15,13,16) 117.505 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) 99.0449 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) -80.9551 calculate D2E/DX2 analytically ! ! D7 D(3,1,13,12) 66.8467 calculate D2E/DX2 analytically ! ! D8 D(3,1,13,15) -54.8508 calculate D2E/DX2 analytically ! ! D9 D(3,1,13,16) -172.5617 calculate D2E/DX2 analytically ! ! D10 D(4,1,13,12) -54.4362 calculate D2E/DX2 analytically ! ! D11 D(4,1,13,15) -176.1338 calculate D2E/DX2 analytically ! ! D12 D(4,1,13,16) 66.1553 calculate D2E/DX2 analytically ! ! D13 D(1,4,5,7) -180.0 calculate D2E/DX2 analytically ! ! D14 D(1,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D15 D(1,4,5,9) -96.9511 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,10) -95.9436 calculate D2E/DX2 analytically ! ! D17 D(6,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D18 D(6,4,5,8) -180.0 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,9) 83.0489 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,10) 84.0564 calculate D2E/DX2 analytically ! ! D21 D(4,5,9,11) -65.2187 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,12) 56.1668 calculate D2E/DX2 analytically ! ! D23 D(7,5,9,11) 56.8004 calculate D2E/DX2 analytically ! ! D24 D(7,5,9,12) 178.1859 calculate D2E/DX2 analytically ! ! D25 D(8,5,9,11) 174.3632 calculate D2E/DX2 analytically ! ! D26 D(8,5,9,12) -64.2513 calculate D2E/DX2 analytically ! ! D27 D(9,7,10,5) 58.197 calculate D2E/DX2 analytically ! ! D28 D(11,9,10,7) -71.0056 calculate D2E/DX2 analytically ! ! D29 D(12,9,10,7) 108.9944 calculate D2E/DX2 analytically ! ! D30 D(5,9,12,13) -99.2103 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,14) 80.7897 calculate D2E/DX2 analytically ! ! D32 D(10,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D36 D(9,12,13,1) 94.6289 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,2) 92.8364 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) -180.0 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,16) 0.0 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,1) -85.3711 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,2) -87.1636 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,15) 0.0 calculate D2E/DX2 analytically ! ! D43 D(14,12,13,16) -180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.383901 1.037152 0.000000 2 1 0 -3.254677 0.468724 0.261463 3 1 0 -2.480341 2.106250 -0.030795 4 6 0 -1.175184 0.417354 -0.288573 5 6 0 -0.012228 1.093417 -0.633381 6 1 0 -1.137263 -0.656486 -0.241973 7 1 0 0.897202 0.567223 -0.847342 8 1 0 0.008607 2.165297 -0.695496 9 6 0 -0.676261 0.615747 -2.675657 10 1 0 0.202726 1.171207 -2.937514 11 1 0 -0.588383 -0.452910 -2.616746 12 6 0 -1.884588 1.251208 -2.421582 13 6 0 -3.057816 0.592326 -2.078314 14 1 0 -1.913675 2.323791 -2.495492 15 1 0 -3.966452 1.130206 -1.891798 16 1 0 -3.087702 -0.477489 -1.989865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072251 0.000000 3 H 1.073881 1.834803 0.000000 4 C 1.388676 2.151620 2.149943 0.000000 5 C 2.455437 3.421178 2.735055 1.388675 0.000000 6 H 2.116853 2.450099 3.079150 1.075520 2.116853 7 H 3.421178 4.298517 3.800415 2.151620 1.072251 8 H 2.735055 3.800415 2.576854 2.149943 1.073881 9 C 3.201993 3.911076 3.531515 2.446723 2.200000 10 H 3.916324 4.762412 4.064747 3.079581 2.315445 11 H 3.505927 4.030212 4.100725 2.553837 2.580081 12 C 2.481772 3.112579 2.608041 2.397560 2.593895 13 C 2.229668 2.351295 2.611087 2.603477 3.408009 14 H 2.846758 3.583344 2.538339 3.008382 2.932026 15 H 2.468203 2.362354 2.573814 3.296918 4.149802 16 H 2.597890 2.447790 3.298871 2.711617 3.710301 6 7 8 9 10 6 H 0.000000 7 H 2.450099 0.000000 8 H 3.079150 1.834803 0.000000 9 C 2.784586 2.412650 2.605991 0.000000 10 H 3.521644 2.283838 2.460192 1.072251 0.000000 11 H 2.445866 2.525555 3.301910 1.073881 1.834803 12 C 2.991402 3.268704 2.720133 1.388675 2.151620 13 C 2.936018 4.142233 3.713405 2.455437 3.421178 14 H 3.816178 3.701751 2.638234 2.116853 2.450099 15 H 3.730751 5.006293 4.278277 3.421178 4.298517 16 H 2.625144 4.275073 4.271633 2.735055 3.800415 11 12 13 14 15 11 H 0.000000 12 C 2.149943 0.000000 13 C 2.735055 1.388675 0.000000 14 H 3.079150 1.075520 2.116853 0.000000 15 H 3.800415 2.151620 1.072251 2.450099 0.000000 16 H 2.576854 2.149943 1.073881 3.079150 1.834803 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 0.622686 1.469067 0.205217 2 1 0 1.453333 1.861138 -0.347981 3 1 0 0.699115 1.462144 1.276353 4 6 0 -0.510957 0.987491 -0.436155 5 6 0 -1.619177 0.467560 0.219542 6 1 0 -0.532023 1.019275 -1.510999 7 1 0 -2.471298 0.107888 -0.322904 8 1 0 -1.653604 0.411114 1.291386 9 6 0 -0.629251 -1.446945 -0.221726 10 1 0 -1.467655 -1.840808 0.318343 11 1 0 -0.701698 -1.410900 -1.292554 12 6 0 0.509131 -0.999370 0.435679 13 6 0 1.627354 -0.479197 -0.202613 14 1 0 0.525836 -1.059529 1.509385 15 1 0 2.482786 -0.146658 0.351802 16 1 0 1.666494 -0.395299 -1.272496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5789675 4.1148649 2.5737701 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.2136599472 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724657. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.542890996 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0012 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700999. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-02 8.39D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-05 9.33D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 7.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.59D-10 4.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-12 2.90D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 302 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17738 -11.17486 -11.16632 -11.16260 -11.15427 Alpha occ. eigenvalues -- -11.15318 -1.10660 -1.02322 -0.95419 -0.87142 Alpha occ. eigenvalues -- -0.76294 -0.76047 -0.65066 -0.63708 -0.61405 Alpha occ. eigenvalues -- -0.58448 -0.54554 -0.51445 -0.51088 -0.49533 Alpha occ. eigenvalues -- -0.49502 -0.28320 -0.26604 Alpha virt. eigenvalues -- 0.12831 0.20362 0.26349 0.26733 0.27371 Alpha virt. eigenvalues -- 0.29984 0.32210 0.33654 0.36808 0.37741 Alpha virt. eigenvalues -- 0.38055 0.38264 0.43532 0.52655 0.55287 Alpha virt. eigenvalues -- 0.57194 0.61938 0.88000 0.88254 0.91978 Alpha virt. eigenvalues -- 0.94736 0.96334 1.01280 1.04035 1.06525 Alpha virt. eigenvalues -- 1.06689 1.08956 1.10740 1.14548 1.18386 Alpha virt. eigenvalues -- 1.22413 1.29420 1.30030 1.32889 1.35178 Alpha virt. eigenvalues -- 1.35232 1.38252 1.41637 1.42065 1.42760 Alpha virt. eigenvalues -- 1.47966 1.55699 1.58667 1.65853 1.74926 Alpha virt. eigenvalues -- 1.82305 1.84214 2.10549 2.22010 2.30500 Alpha virt. eigenvalues -- 2.65069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.377751 0.394930 0.399594 0.484861 -0.093777 -0.037399 2 H 0.394930 0.454923 -0.020405 -0.046314 0.002435 -0.001372 3 H 0.399594 -0.020405 0.466313 -0.052564 0.001613 0.001869 4 C 0.484861 -0.046314 -0.052564 5.423936 0.465885 0.405551 5 C -0.093777 0.002435 0.001613 0.465885 5.350322 -0.039586 6 H -0.037399 -0.001372 0.001869 0.405551 -0.039586 0.450298 7 H 0.002422 -0.000044 0.000012 -0.046119 0.391996 -0.001287 8 H 0.001813 0.000010 0.001431 -0.050626 0.396042 0.001838 9 C -0.025135 0.000167 0.000622 -0.094156 0.038515 0.000194 10 H 0.000173 0.000000 -0.000004 -0.000274 -0.009976 0.000057 11 H 0.000669 -0.000005 0.000001 -0.002628 -0.010002 0.000586 12 C -0.087119 -0.000259 -0.001976 -0.171516 -0.066395 0.000907 13 C 0.031230 -0.008304 -0.008323 -0.063264 -0.011358 0.000706 14 H 0.000639 0.000036 0.000482 0.000940 0.000665 0.000021 15 H -0.005962 -0.001384 -0.000085 0.000785 0.000013 0.000019 16 H -0.008163 -0.000441 0.000428 -0.000947 0.000274 0.000623 7 8 9 10 11 12 1 C 0.002422 0.001813 -0.025135 0.000173 0.000669 -0.087119 2 H -0.000044 0.000010 0.000167 0.000000 -0.000005 -0.000259 3 H 0.000012 0.001431 0.000622 -0.000004 0.000001 -0.001976 4 C -0.046119 -0.050626 -0.094156 -0.000274 -0.002628 -0.171516 5 C 0.391996 0.396042 0.038515 -0.009976 -0.010002 -0.066395 6 H -0.001287 0.001838 0.000194 0.000057 0.000586 0.000907 7 H 0.450637 -0.020286 -0.008319 -0.001810 -0.000081 0.000878 8 H -0.020286 0.457212 -0.008086 -0.000384 0.000462 -0.000624 9 C -0.008319 -0.008086 5.399397 0.394237 0.399078 0.473380 10 H -0.001810 -0.000384 0.394237 0.452914 -0.020026 -0.045675 11 H -0.000081 0.000462 0.399078 -0.020026 0.464276 -0.051835 12 C 0.000878 -0.000624 0.473380 -0.045675 -0.051835 5.415686 13 C 0.000024 0.000268 -0.094324 0.002420 0.001722 0.477301 14 H 0.000022 0.000639 -0.038242 -0.001346 0.001860 0.405612 15 H 0.000000 0.000000 0.002422 -0.000044 0.000013 -0.045996 16 H 0.000000 0.000004 0.001828 0.000009 0.001416 -0.051395 13 14 15 16 1 C 0.031230 0.000639 -0.005962 -0.008163 2 H -0.008304 0.000036 -0.001384 -0.000441 3 H -0.008323 0.000482 -0.000085 0.000428 4 C -0.063264 0.000940 0.000785 -0.000947 5 C -0.011358 0.000665 0.000013 0.000274 6 H 0.000706 0.000021 0.000019 0.000623 7 H 0.000024 0.000022 0.000000 0.000000 8 H 0.000268 0.000639 0.000000 0.000004 9 C -0.094324 -0.038242 0.002422 0.001828 10 H 0.002420 -0.001346 -0.000044 0.000009 11 H 0.001722 0.001860 0.000013 0.001416 12 C 0.477301 0.405612 -0.045996 -0.051395 13 C 5.336453 -0.038508 0.391997 0.396754 14 H -0.038508 0.450190 -0.001348 0.001843 15 H 0.391997 -0.001348 0.450780 -0.020624 16 H 0.396754 0.001843 -0.020624 0.460674 Mulliken charges: 1 1 C -0.436526 2 H 0.226028 3 H 0.210992 4 C -0.253551 5 C -0.416667 6 H 0.216976 7 H 0.231958 8 H 0.220287 9 C -0.441578 10 H 0.229727 11 H 0.214494 12 C -0.250975 13 C -0.414795 14 H 0.216496 15 H 0.229413 16 H 0.217719 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000495 4 C -0.036575 5 C 0.035577 9 C 0.002643 12 C -0.034478 13 C 0.032337 APT charges: 1 1 C -0.871021 2 H 0.482930 3 H 0.377972 4 C -0.469754 5 C -0.843946 6 H 0.432647 7 H 0.504077 8 H 0.388527 9 C -0.861130 10 H 0.482137 11 H 0.374865 12 C -0.477723 13 C -0.849512 14 H 0.436247 15 H 0.511180 16 H 0.382504 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010119 4 C -0.037107 5 C 0.048659 9 C -0.004128 12 C -0.041476 13 C 0.044171 Electronic spatial extent (au): = 557.9854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0780 Y= -0.0437 Z= 0.0054 Tot= 0.0896 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5710 YY= -46.4658 ZZ= -35.6570 XY= 4.3848 XZ= -0.2473 YZ= 0.1273 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9936 YY= -6.9012 ZZ= 3.9076 XY= 4.3848 XZ= -0.2473 YZ= 0.1273 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0885 YYY= -0.0463 ZZZ= 0.0247 XYY= -0.0375 XXY= -0.1446 XXZ= 0.1093 XZZ= -0.0382 YZZ= 0.0205 YYZ= 0.1852 XYZ= -0.1182 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -331.8358 YYYY= -362.7178 ZZZZ= -91.9274 XXXY= 18.9878 XXXZ= 2.2496 YYYX= 17.8004 YYYZ= -0.8994 ZZZX= -0.7006 ZZZY= 0.5713 XXYY= -116.7896 XXZZ= -71.5487 YYZZ= -68.9816 XXYZ= -0.8118 YYXZ= -1.8303 ZZXY= 2.0864 N-N= 2.332136599472D+02 E-N=-1.004645839406D+03 KE= 2.312611215795D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.664 6.109 64.955 -3.417 6.140 51.021 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 0.015676036 -0.026731011 -0.021537183 2 1 0.004461259 0.000754194 0.013132215 3 1 0.000649107 -0.001403713 0.006073807 4 6 0.019769949 0.012551557 0.103724800 5 6 -0.030097433 -0.027661059 -0.020078177 6 1 -0.000082151 0.000728795 -0.000715929 7 1 0.002325288 0.000798723 0.012015840 8 1 0.001829817 -0.001016397 0.005269243 9 6 -0.010939128 0.027843414 0.022143263 10 1 -0.004836812 -0.001107058 -0.015355919 11 1 -0.000503613 0.001381949 -0.007063284 12 6 -0.027943006 -0.013299652 -0.099312512 13 6 0.033131474 0.027647772 0.016485427 14 1 0.000130501 -0.000606609 0.000897400 15 1 -0.001561777 -0.000812769 -0.009638699 16 1 -0.002009511 0.000931866 -0.006040293 ------------------------------------------------------------------- Cartesian Forces: Max 0.103724800 RMS 0.025005064 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026272774 RMS 0.010187337 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06607 -0.00287 0.00934 0.01219 0.01339 Eigenvalues --- 0.01480 0.01599 0.01877 0.02076 0.02528 Eigenvalues --- 0.02916 0.03039 0.03473 0.03510 0.04360 Eigenvalues --- 0.06096 0.06742 0.07149 0.07443 0.07582 Eigenvalues --- 0.08019 0.09253 0.10504 0.12778 0.13840 Eigenvalues --- 0.14645 0.15000 0.17938 0.32756 0.34465 Eigenvalues --- 0.37714 0.38446 0.39077 0.39183 0.39749 Eigenvalues --- 0.39832 0.39915 0.39980 0.40415 0.43331 Eigenvalues --- 0.47365 0.53501 Eigenvectors required to have negative eigenvalues: R4 R10 D1 D2 D32 1 -0.45397 0.41791 0.26555 0.25046 0.24389 D33 D29 D17 R11 D13 1 0.21142 -0.18268 0.16801 0.15638 0.15291 RFO step: Lambda0=3.810128953D-05 Lambda=-6.02288463D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.05493881 RMS(Int)= 0.00347240 Iteration 2 RMS(Cart)= 0.00271742 RMS(Int)= 0.00207227 Iteration 3 RMS(Cart)= 0.00001076 RMS(Int)= 0.00207226 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00207226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02626 -0.01069 0.00000 -0.00833 -0.00705 2.01921 R2 2.02934 -0.00163 0.00000 -0.00193 -0.00193 2.02741 R3 2.62422 -0.02627 0.00000 -0.01382 -0.01376 2.61046 R4 4.21346 0.02348 0.00000 -0.09711 -0.09407 4.11939 R5 4.44330 0.02372 0.00000 0.08547 0.08162 4.52492 R6 2.62422 -0.01845 0.00000 -0.00335 -0.00303 2.62119 R7 2.03244 -0.00076 0.00000 -0.00191 -0.00191 2.03053 R8 2.02626 -0.00519 0.00000 -0.00196 -0.00266 2.02360 R9 2.02934 -0.00128 0.00000 -0.00295 -0.00295 2.02639 R10 4.15740 0.01905 0.00000 -0.09366 -0.08982 4.06757 R11 4.37556 0.01595 0.00000 0.04338 0.04231 4.41787 R12 4.31583 0.01313 0.00000 0.06729 0.06540 4.38123 R13 2.02626 -0.00984 0.00000 -0.00796 -0.00741 2.01885 R14 2.02934 -0.00180 0.00000 -0.00182 -0.00182 2.02752 R15 2.62422 -0.01901 0.00000 -0.01118 -0.01122 2.61299 R16 2.62422 -0.02189 0.00000 -0.00602 -0.00634 2.61787 R17 2.03244 -0.00067 0.00000 -0.00172 -0.00172 2.03072 R18 2.02626 -0.00076 0.00000 0.00091 0.00091 2.02717 R19 2.02934 -0.00137 0.00000 -0.00320 -0.00320 2.02614 A1 2.05085 -0.00372 0.00000 -0.02160 -0.02281 2.02804 A2 2.11873 0.00144 0.00000 0.02465 0.02076 2.13949 A3 2.11361 0.00228 0.00000 -0.00305 -0.00491 2.10870 A4 1.71605 -0.00919 0.00000 -0.03923 -0.04132 1.67473 A5 1.55113 0.00726 0.00000 0.05578 0.06068 1.61181 A6 2.16910 -0.00447 0.00000 -0.04941 -0.05391 2.11518 A7 2.05704 0.00236 0.00000 0.02883 0.02937 2.08641 A8 2.05704 0.00211 0.00000 0.02058 0.02107 2.07812 A9 2.11873 -0.00200 0.00000 0.00119 -0.00185 2.11688 A10 2.11361 0.00231 0.00000 0.00311 0.00118 2.11479 A11 1.44247 0.01534 0.00000 0.09014 0.09470 1.53716 A12 1.91898 0.01120 0.00000 0.08902 0.09123 2.01021 A13 2.05085 -0.00031 0.00000 -0.00430 -0.00470 2.04615 A14 1.53500 0.00047 0.00000 0.04186 0.04128 1.57628 A15 1.74049 -0.00854 0.00000 -0.04099 -0.04254 1.69795 A16 1.47777 -0.00357 0.00000 -0.01317 -0.01311 1.46466 A17 1.71170 -0.00654 0.00000 -0.02919 -0.02991 1.68180 A18 1.56423 0.00659 0.00000 0.04517 0.04832 1.61255 A19 2.05085 -0.00560 0.00000 -0.02283 -0.02311 2.02774 A20 2.11873 0.00368 0.00000 0.02379 0.02133 2.14006 A21 2.11361 0.00192 0.00000 -0.00097 -0.00239 2.11122 A22 1.45934 0.00385 0.00000 -0.03415 -0.03265 1.42669 A23 2.16910 -0.00477 0.00000 -0.04229 -0.04701 2.12209 A24 2.05704 0.00248 0.00000 0.02463 0.02551 2.08256 A25 2.05704 0.00228 0.00000 0.01766 0.01852 2.07556 A26 1.45091 0.01332 0.00000 0.08407 0.08773 1.53864 A27 1.56471 0.00532 0.00000 0.05043 0.04965 1.61436 A28 1.70156 -0.00764 0.00000 -0.03244 -0.03381 1.66774 A29 1.91947 0.00838 0.00000 0.08010 0.08143 2.00090 A30 1.35136 0.00594 0.00000 0.02838 0.02715 1.37852 A31 1.43371 -0.00314 0.00000 -0.00676 -0.00600 1.42771 A32 2.11873 -0.00275 0.00000 -0.00400 -0.00711 2.11162 A33 2.11361 0.00303 0.00000 0.00548 0.00289 2.11650 A34 2.05085 -0.00028 0.00000 -0.00148 -0.00227 2.04857 D1 3.14159 -0.01566 0.00000 -0.01455 -0.01085 3.13074 D2 0.00000 0.00145 0.00000 0.07714 0.07946 0.07946 D3 0.00000 -0.01778 0.00000 -0.14206 -0.14218 -0.14218 D4 3.14159 -0.00067 0.00000 -0.05038 -0.05187 3.08973 D5 1.72866 -0.02395 0.00000 -0.15431 -0.15413 1.57453 D6 -1.41293 -0.00684 0.00000 -0.06262 -0.06382 -1.47675 D7 1.16670 -0.00455 0.00000 -0.05752 -0.05464 1.11205 D8 -0.95733 0.00009 0.00000 -0.03929 -0.04149 -0.99882 D9 -3.01177 0.00007 0.00000 -0.04311 -0.04335 -3.05512 D10 -0.95009 -0.00741 0.00000 -0.06073 -0.05531 -1.00540 D11 -3.07411 -0.00277 0.00000 -0.04250 -0.04215 -3.11627 D12 1.15463 -0.00278 0.00000 -0.04632 -0.04401 1.11062 D13 -3.14159 0.00877 0.00000 0.03119 0.02825 -3.11335 D14 0.00000 0.01837 0.00000 0.14281 0.14251 0.14251 D15 -1.69212 0.01941 0.00000 0.13756 0.13554 -1.55657 D16 -1.67453 0.01461 0.00000 0.10050 0.09819 -1.57634 D17 0.00000 -0.00834 0.00000 -0.06050 -0.06165 -0.06165 D18 -3.14159 0.00126 0.00000 0.05113 0.05262 -3.08897 D19 1.44948 0.00230 0.00000 0.04587 0.04565 1.49512 D20 1.46706 -0.00250 0.00000 0.00882 0.00830 1.47536 D21 -1.13828 0.00464 0.00000 0.06226 0.05947 -1.07881 D22 0.98030 0.00713 0.00000 0.06631 0.06181 1.04210 D23 0.99135 0.00063 0.00000 0.04508 0.04685 1.03820 D24 3.10993 0.00313 0.00000 0.04913 0.04919 -3.12407 D25 3.04321 -0.00001 0.00000 0.04602 0.04613 3.08934 D26 -1.12140 0.00248 0.00000 0.05006 0.04847 -1.07293 D27 1.01573 -0.00416 0.00000 -0.09095 -0.09110 0.92463 D28 -1.23928 0.00211 0.00000 -0.02407 -0.02272 -1.26200 D29 1.90231 0.00372 0.00000 0.07095 0.07459 1.97691 D30 -1.73155 0.02165 0.00000 0.13903 0.13833 -1.59321 D31 1.41005 0.00518 0.00000 0.05399 0.05457 1.46461 D32 3.14159 0.01652 0.00000 0.03388 0.03070 -3.11089 D33 0.00000 0.00005 0.00000 -0.05116 -0.05306 -0.05306 D34 0.00000 0.01818 0.00000 0.13231 0.13256 0.13256 D35 3.14159 0.00171 0.00000 0.04727 0.04880 -3.09279 D36 1.65159 -0.01937 0.00000 -0.12575 -0.12378 1.52781 D37 1.62030 -0.01560 0.00000 -0.09381 -0.09125 1.52905 D38 -3.14159 -0.00431 0.00000 -0.01308 -0.01148 3.13011 D39 0.00000 -0.01814 0.00000 -0.13746 -0.13689 -0.13689 D40 -1.49001 -0.00289 0.00000 -0.04071 -0.04034 -1.53035 D41 -1.52129 0.00087 0.00000 -0.00876 -0.00781 -1.52910 D42 0.00000 0.01216 0.00000 0.07197 0.07196 0.07196 D43 -3.14159 -0.00167 0.00000 -0.05242 -0.05345 3.08814 Item Value Threshold Converged? Maximum Force 0.026273 0.000450 NO RMS Force 0.010187 0.000300 NO Maximum Displacement 0.238283 0.001800 NO RMS Displacement 0.056013 0.001200 NO Predicted change in Energy=-3.561188D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.377861 0.992317 -0.009753 2 1 0 -3.252047 0.471945 0.316976 3 1 0 -2.453171 2.061469 -0.057427 4 6 0 -1.168026 0.358162 -0.215661 5 6 0 -0.054256 1.060038 -0.652537 6 1 0 -1.105950 -0.709900 -0.115878 7 1 0 0.877491 0.565614 -0.837191 8 1 0 -0.063442 2.130282 -0.718594 9 6 0 -0.682058 0.656546 -2.671491 10 1 0 0.206468 1.167185 -2.973315 11 1 0 -0.614613 -0.412218 -2.605579 12 6 0 -1.888891 1.305907 -2.487531 13 6 0 -3.019645 0.628697 -2.061045 14 1 0 -1.935339 2.373174 -2.604029 15 1 0 -3.948497 1.144065 -1.911434 16 1 0 -3.030101 -0.440264 -1.978574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068522 0.000000 3 H 1.072861 1.817957 0.000000 4 C 1.381394 2.154017 2.139600 0.000000 5 C 2.411824 3.392886 2.666798 1.387074 0.000000 6 H 2.127572 2.487941 3.082029 1.074508 2.127615 7 H 3.385860 4.288818 3.733487 2.147901 1.070843 8 H 2.674688 3.740279 2.480460 2.147896 1.072320 9 C 3.173852 3.945865 3.456007 2.521170 2.152468 10 H 3.935992 4.823971 4.046706 3.185656 2.337834 11 H 3.438034 4.034741 3.999063 2.571276 2.509166 12 C 2.544959 3.227839 2.606663 2.565007 2.606443 13 C 2.179886 2.394486 2.527492 2.628141 3.311115 14 H 2.972012 3.725675 2.617345 3.217661 3.011830 15 H 2.471096 2.429527 2.552445 3.350269 4.093531 16 H 2.520706 2.480107 3.206606 2.685641 3.586773 6 7 8 9 10 6 H 0.000000 7 H 2.466023 0.000000 8 H 3.084919 1.829647 0.000000 9 C 2.928825 2.409381 2.523567 0.000000 10 H 3.662080 2.318445 2.466612 1.068330 0.000000 11 H 2.555120 2.511917 3.213847 1.072916 1.817668 12 C 3.209550 3.305228 2.672264 1.382736 2.155402 13 C 3.039366 4.085275 3.577159 2.416140 3.395587 14 H 4.047730 3.781667 2.667932 2.126518 2.485582 15 H 3.839437 4.977827 4.182002 3.388950 4.288573 16 H 2.691597 4.193307 4.122660 2.682617 3.748171 11 12 13 14 15 11 H 0.000000 12 C 2.142353 0.000000 13 C 2.676603 1.385319 0.000000 14 H 3.082650 1.074610 2.124558 0.000000 15 H 3.744147 2.144774 1.072731 2.458292 0.000000 16 H 2.495698 2.147210 1.072189 3.083039 1.832500 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 0.470632 1.501571 0.243635 2 1 0 1.224142 2.074916 -0.251581 3 1 0 0.567488 1.411137 1.308281 4 6 0 -0.651058 1.026588 -0.407865 5 6 0 -1.605299 0.273923 0.260638 6 1 0 -0.748661 1.170617 -1.468193 7 1 0 -2.462454 -0.116651 -0.248716 8 1 0 -1.567504 0.148515 1.324929 9 6 0 -0.479000 -1.484446 -0.261573 10 1 0 -1.252933 -2.036934 0.225370 11 1 0 -0.572996 -1.374414 -1.324685 12 6 0 0.645661 -1.032307 0.403758 13 6 0 1.619272 -0.286718 -0.240671 14 1 0 0.732508 -1.196461 1.462199 15 1 0 2.482965 0.068075 0.287446 16 1 0 1.596193 -0.140461 -1.302587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5365590 4.1439243 2.5751889 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.2181688673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ad4812\pictures\Y3TransitionStructures\New folder\Allyl\chairapproximationc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998265 -0.026221 -0.012089 -0.051316 Ang= -6.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724688. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.577550736 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003596206 -0.021385110 -0.020927410 2 1 0.001791678 -0.001810840 0.011507662 3 1 0.001606834 -0.000509160 0.006163852 4 6 0.015609890 0.017744347 0.068660195 5 6 -0.021319460 -0.028072700 -0.021011403 6 1 -0.000181812 0.000571975 -0.000127320 7 1 0.003909438 0.001040601 0.010356343 8 1 0.001992563 -0.000363229 0.005865121 9 6 -0.001006720 0.022716312 0.024345597 10 1 -0.002357763 0.001609486 -0.015009332 11 1 -0.001727387 0.000470557 -0.006906061 12 6 -0.020181508 -0.016984680 -0.067589509 13 6 0.022010400 0.027020873 0.018180417 14 1 0.000310899 -0.000472337 0.000289185 15 1 -0.001943682 -0.001862229 -0.007451775 16 1 -0.002109576 0.000286135 -0.006345562 ------------------------------------------------------------------- Cartesian Forces: Max 0.068660195 RMS 0.018550928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016734027 RMS 0.006622830 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06596 0.00452 0.00926 0.01219 0.01337 Eigenvalues --- 0.01479 0.01603 0.01889 0.02057 0.02525 Eigenvalues --- 0.02915 0.03034 0.03466 0.03532 0.04390 Eigenvalues --- 0.06085 0.06717 0.07128 0.07406 0.07560 Eigenvalues --- 0.08062 0.09224 0.10423 0.12727 0.13974 Eigenvalues --- 0.14581 0.14929 0.17728 0.32690 0.34424 Eigenvalues --- 0.37683 0.38411 0.39079 0.39175 0.39748 Eigenvalues --- 0.39830 0.39915 0.39978 0.40414 0.43291 Eigenvalues --- 0.47383 0.53544 Eigenvectors required to have negative eigenvalues: R4 R10 D1 D2 D32 1 -0.45032 0.41934 0.26786 0.25096 0.24657 D33 D29 D17 R11 D13 1 0.21354 -0.18412 0.16924 0.15594 0.15490 RFO step: Lambda0=2.596079987D-05 Lambda=-3.94943974D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.747 Iteration 1 RMS(Cart)= 0.04918535 RMS(Int)= 0.00261097 Iteration 2 RMS(Cart)= 0.00194960 RMS(Int)= 0.00178825 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.00178824 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00178824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01921 -0.00499 0.00000 -0.00179 -0.00065 2.01856 R2 2.02741 -0.00089 0.00000 -0.00129 -0.00129 2.02613 R3 2.61046 -0.01243 0.00000 -0.00531 -0.00544 2.60501 R4 4.11939 0.01271 0.00000 -0.07200 -0.06998 4.04941 R5 4.52492 0.01617 0.00000 0.10988 0.10725 4.63218 R6 2.62119 -0.00960 0.00000 -0.00540 -0.00530 2.61589 R7 2.03053 -0.00059 0.00000 -0.00103 -0.00103 2.02950 R8 2.02360 -0.00220 0.00000 -0.00026 -0.00063 2.02297 R9 2.02639 -0.00074 0.00000 -0.00173 -0.00173 2.02466 R10 4.06757 0.00972 0.00000 -0.06486 -0.06210 4.00547 R11 4.41787 0.01047 0.00000 0.06690 0.06619 4.48406 R12 4.38123 0.00997 0.00000 0.11088 0.10940 4.49063 R13 2.01885 -0.00441 0.00000 -0.00234 -0.00174 2.01711 R14 2.02752 -0.00100 0.00000 -0.00122 -0.00122 2.02630 R15 2.61299 -0.00865 0.00000 -0.00658 -0.00644 2.60655 R16 2.61787 -0.01138 0.00000 -0.00452 -0.00461 2.61326 R17 2.03072 -0.00051 0.00000 -0.00109 -0.00109 2.02963 R18 2.02717 -0.00025 0.00000 0.00100 0.00100 2.02817 R19 2.02614 -0.00075 0.00000 -0.00192 -0.00192 2.02423 A1 2.02804 -0.00203 0.00000 -0.01586 -0.01828 2.00976 A2 2.13949 0.00100 0.00000 0.00801 0.00308 2.14257 A3 2.10870 0.00048 0.00000 -0.00835 -0.01080 2.09790 A4 1.67473 -0.00555 0.00000 -0.02502 -0.02591 1.64882 A5 1.61181 0.00585 0.00000 0.05641 0.05884 1.67065 A6 2.11518 -0.00282 0.00000 -0.03139 -0.03593 2.07926 A7 2.08641 0.00102 0.00000 0.01390 0.01438 2.10079 A8 2.07812 0.00089 0.00000 0.01037 0.01077 2.08888 A9 2.11688 -0.00046 0.00000 0.00084 -0.00290 2.11398 A10 2.11479 0.00022 0.00000 -0.00502 -0.00779 2.10700 A11 1.53716 0.01143 0.00000 0.09331 0.09568 1.63285 A12 2.01021 0.00906 0.00000 0.08644 0.08755 2.09775 A13 2.04615 -0.00064 0.00000 -0.00823 -0.00923 2.03692 A14 1.57628 0.00124 0.00000 0.04203 0.04153 1.61781 A15 1.69795 -0.00512 0.00000 -0.02573 -0.02624 1.67171 A16 1.46466 -0.00214 0.00000 -0.00611 -0.00576 1.45890 A17 1.68180 -0.00391 0.00000 -0.01972 -0.01991 1.66189 A18 1.61255 0.00533 0.00000 0.04848 0.05032 1.66287 A19 2.02774 -0.00313 0.00000 -0.01551 -0.01631 2.01142 A20 2.14006 0.00256 0.00000 0.01224 0.00911 2.14917 A21 2.11122 0.00022 0.00000 -0.00630 -0.00812 2.10310 A22 1.42669 0.00122 0.00000 -0.04222 -0.04113 1.38556 A23 2.12209 -0.00323 0.00000 -0.03079 -0.03530 2.08678 A24 2.08256 0.00120 0.00000 0.01413 0.01460 2.09716 A25 2.07556 0.00121 0.00000 0.01012 0.01055 2.08611 A26 1.53864 0.01015 0.00000 0.09040 0.09266 1.63129 A27 1.61436 0.00408 0.00000 0.04955 0.04887 1.66323 A28 1.66774 -0.00446 0.00000 -0.01858 -0.01921 1.64853 A29 2.00090 0.00720 0.00000 0.07945 0.08003 2.08094 A30 1.37852 0.00410 0.00000 0.03814 0.03708 1.41560 A31 1.42771 -0.00172 0.00000 0.00068 0.00175 1.42945 A32 2.11162 -0.00122 0.00000 -0.00495 -0.00883 2.10280 A33 2.11650 0.00058 0.00000 -0.00431 -0.00776 2.10873 A34 2.04857 -0.00059 0.00000 -0.00579 -0.00735 2.04122 D1 3.13074 -0.00853 0.00000 0.00661 0.00867 3.13941 D2 0.07946 0.00329 0.00000 0.09841 0.09953 0.17900 D3 -0.14218 -0.01385 0.00000 -0.14676 -0.14639 -0.28858 D4 3.08973 -0.00203 0.00000 -0.05496 -0.05553 3.03419 D5 1.57453 -0.01673 0.00000 -0.14280 -0.14280 1.43173 D6 -1.47675 -0.00491 0.00000 -0.05100 -0.05194 -1.52868 D7 1.11205 -0.00204 0.00000 -0.02894 -0.02648 1.08557 D8 -0.99882 -0.00110 0.00000 -0.02627 -0.02856 -1.02738 D9 -3.05512 -0.00059 0.00000 -0.02515 -0.02534 -3.08046 D10 -1.00540 -0.00277 0.00000 -0.02600 -0.02075 -1.02614 D11 -3.11627 -0.00182 0.00000 -0.02334 -0.02283 -3.13909 D12 1.11062 -0.00132 0.00000 -0.02221 -0.01961 1.09101 D13 -3.11335 0.00487 0.00000 0.01544 0.01351 -3.09983 D14 0.14251 0.01424 0.00000 0.14756 0.14686 0.28937 D15 -1.55657 0.01329 0.00000 0.12137 0.12019 -1.43639 D16 -1.57634 0.01071 0.00000 0.09941 0.09815 -1.47819 D17 -0.06165 -0.00689 0.00000 -0.07574 -0.07651 -0.13816 D18 -3.08897 0.00248 0.00000 0.05638 0.05683 -3.03214 D19 1.49512 0.00153 0.00000 0.03019 0.03016 1.52529 D20 1.47536 -0.00105 0.00000 0.00823 0.00813 1.48349 D21 -1.07881 0.00224 0.00000 0.03345 0.03095 -1.04786 D22 1.04210 0.00284 0.00000 0.03234 0.02796 1.07006 D23 1.03820 0.00158 0.00000 0.03147 0.03317 1.07137 D24 -3.12407 0.00218 0.00000 0.03036 0.03018 -3.09389 D25 3.08934 0.00074 0.00000 0.02745 0.02744 3.11678 D26 -1.07293 0.00134 0.00000 0.02634 0.02444 -1.04849 D27 0.92463 -0.00416 0.00000 -0.07170 -0.07200 0.85263 D28 -1.26200 0.00060 0.00000 -0.03096 -0.03009 -1.29209 D29 1.97691 0.00466 0.00000 0.08056 0.08296 2.05987 D30 -1.59321 0.01517 0.00000 0.13442 0.13393 -1.45929 D31 1.46461 0.00377 0.00000 0.04303 0.04348 1.50809 D32 -3.11089 0.00947 0.00000 0.02299 0.02092 -3.08997 D33 -0.05306 -0.00193 0.00000 -0.06839 -0.06953 -0.12260 D34 0.13256 0.01389 0.00000 0.14016 0.14005 0.27262 D35 -3.09279 0.00249 0.00000 0.04877 0.04960 -3.04319 D36 1.52781 -0.01305 0.00000 -0.11447 -0.11330 1.41451 D37 1.52905 -0.01120 0.00000 -0.09691 -0.09524 1.43381 D38 3.13011 -0.00219 0.00000 -0.00237 -0.00137 3.12875 D39 -0.13689 -0.01400 0.00000 -0.14748 -0.14647 -0.28337 D40 -1.53035 -0.00170 0.00000 -0.02364 -0.02364 -1.55398 D41 -1.52910 0.00015 0.00000 -0.00608 -0.00557 -1.53467 D42 0.07196 0.00916 0.00000 0.08846 0.08830 0.16026 D43 3.08814 -0.00265 0.00000 -0.05665 -0.05681 3.03133 Item Value Threshold Converged? Maximum Force 0.016734 0.000450 NO RMS Force 0.006623 0.000300 NO Maximum Displacement 0.220708 0.001800 NO RMS Displacement 0.049715 0.001200 NO Predicted change in Energy=-2.494513D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.378520 0.953761 -0.012787 2 1 0 -3.242573 0.466072 0.382908 3 1 0 -2.439890 2.023193 -0.058834 4 6 0 -1.159722 0.322900 -0.142575 5 6 0 -0.089385 1.026235 -0.667831 6 1 0 -1.079730 -0.738426 0.000915 7 1 0 0.860944 0.556859 -0.818009 8 1 0 -0.112611 2.095839 -0.725426 9 6 0 -0.684118 0.691360 -2.674538 10 1 0 0.205250 1.171495 -3.017843 11 1 0 -0.632499 -0.377979 -2.614416 12 6 0 -1.895075 1.341408 -2.558083 13 6 0 -2.986829 0.663806 -2.046925 14 1 0 -1.954239 2.403151 -2.708927 15 1 0 -3.933012 1.158732 -1.938874 16 1 0 -2.987930 -0.405387 -1.981818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068177 0.000000 3 H 1.072181 1.806671 0.000000 4 C 1.378513 2.152881 2.129986 0.000000 5 C 2.382115 3.370523 2.624819 1.384267 0.000000 6 H 2.133199 2.504920 3.078985 1.073965 2.131205 7 H 3.361553 4.276599 3.690798 2.143371 1.070510 8 H 2.635629 3.698812 2.421952 2.139970 1.071406 9 C 3.166192 3.993047 3.420296 2.602461 2.119604 10 H 3.969085 4.893895 4.059297 3.294000 2.372861 11 H 3.404496 4.063109 3.945033 2.622822 2.460891 12 C 2.619641 3.351327 2.647244 2.722643 2.633041 13 C 2.142856 2.451243 2.469733 2.661032 3.229310 14 H 3.090294 3.869305 2.720885 3.397774 3.088633 15 H 2.483600 2.519356 2.551717 3.408291 4.050503 16 H 2.468957 2.533025 3.145825 2.693615 3.489652 6 7 8 9 10 6 H 0.000000 7 H 2.472775 0.000000 8 H 3.081550 1.823415 0.000000 9 C 3.059224 2.419093 2.469457 0.000000 10 H 3.796298 2.376339 2.492113 1.067409 0.000000 11 H 2.677666 2.516222 3.155685 1.072272 1.807055 12 C 3.396906 3.352464 2.665516 1.379326 2.156760 13 C 3.130006 4.040673 3.472494 2.386868 3.374878 14 H 4.239990 3.861298 2.724025 2.131811 2.505154 15 H 3.937412 4.959900 4.116563 3.363770 4.276628 16 H 2.771890 4.134514 4.012744 2.643912 3.708949 11 12 13 14 15 11 H 0.000000 12 C 2.133908 0.000000 13 C 2.636329 1.382880 0.000000 14 H 3.080684 1.074035 2.128335 0.000000 15 H 3.702866 2.137751 1.073260 2.461118 0.000000 16 H 2.439054 2.139558 1.071174 3.079787 1.827975 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 -0.371951 1.520915 0.259235 2 1 0 -0.106269 2.452745 -0.190328 3 1 0 -0.202660 1.460243 1.316227 4 6 0 -1.171399 0.590413 -0.369532 5 6 0 -1.466493 -0.594725 0.282054 6 1 0 -1.423040 0.703639 -1.407442 7 1 0 -2.052548 -1.355311 -0.191275 8 1 0 -1.315075 -0.691012 1.338327 9 6 0 0.359835 -1.511991 -0.279971 10 1 0 0.038315 -2.425859 0.168171 11 1 0 0.187105 -1.434616 -1.335407 12 6 0 1.165193 -0.597625 0.366460 13 6 0 1.487432 0.591653 -0.261342 14 1 0 1.407859 -0.731037 1.404182 15 1 0 2.103258 1.318655 0.232737 16 1 0 1.347352 0.710718 -1.316622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5793745 4.0647333 2.5434663 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.7509992260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ad4812\pictures\Y3TransitionStructures\New folder\Allyl\chairapproximationc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.962465 -0.013972 -0.015757 -0.270586 Ang= -31.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724645. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601188932 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004510820 -0.013135191 -0.016328421 2 1 0.000129802 -0.002961312 0.007590924 3 1 0.001737245 0.000190539 0.005357520 4 6 0.010291298 0.017357671 0.036706146 5 6 -0.010625224 -0.022125360 -0.017745608 6 1 -0.000382690 0.000362160 0.000112578 7 1 0.004260057 0.001024576 0.007879249 8 1 0.002180183 0.000170447 0.005314229 9 6 0.005782960 0.015079949 0.021533988 10 1 -0.001011501 0.002857643 -0.012591669 11 1 -0.001973331 -0.000129195 -0.006022643 12 6 -0.012205331 -0.016703955 -0.037756119 13 6 0.010048579 0.020852831 0.016103244 14 1 0.000542520 -0.000278659 0.000057315 15 1 -0.001928584 -0.002292437 -0.004536653 16 1 -0.002335165 -0.000269706 -0.005674080 ------------------------------------------------------------------- Cartesian Forces: Max 0.037756119 RMS 0.012070032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008937085 RMS 0.003529611 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06561 0.00867 0.01208 0.01329 0.01422 Eigenvalues --- 0.01499 0.01663 0.01964 0.02125 0.02517 Eigenvalues --- 0.02908 0.03023 0.03438 0.03577 0.04426 Eigenvalues --- 0.06044 0.06632 0.07060 0.07291 0.07494 Eigenvalues --- 0.08097 0.09095 0.10192 0.12406 0.14067 Eigenvalues --- 0.14356 0.14678 0.17248 0.32504 0.34314 Eigenvalues --- 0.37594 0.38271 0.39080 0.39155 0.39745 Eigenvalues --- 0.39826 0.39911 0.39972 0.40414 0.43185 Eigenvalues --- 0.47383 0.53627 Eigenvectors required to have negative eigenvalues: R4 R10 D1 D32 D2 1 -0.44648 0.42509 0.26700 0.24831 0.24735 D33 D29 D17 R11 D13 1 0.21556 -0.18566 0.16991 0.15579 0.15554 RFO step: Lambda0=2.802216607D-05 Lambda=-2.01630918D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.819 Iteration 1 RMS(Cart)= 0.03595484 RMS(Int)= 0.00191958 Iteration 2 RMS(Cart)= 0.00147318 RMS(Int)= 0.00154632 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00154632 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00154632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01856 -0.00059 0.00000 0.00449 0.00492 2.02348 R2 2.02613 -0.00014 0.00000 0.00030 0.00030 2.02643 R3 2.60501 -0.00175 0.00000 0.00985 0.00980 2.61482 R4 4.04941 0.00474 0.00000 -0.08660 -0.08668 3.96273 R5 4.63218 0.00845 0.00000 0.07275 0.07252 4.70470 R6 2.61589 -0.00256 0.00000 -0.00577 -0.00594 2.60995 R7 2.02950 -0.00037 0.00000 0.00079 0.00079 2.03029 R8 2.02297 0.00013 0.00000 0.00308 0.00334 2.02631 R9 2.02466 -0.00016 0.00000 0.00103 0.00103 2.02569 R10 4.00547 0.00301 0.00000 -0.06123 -0.06068 3.94479 R11 4.48406 0.00555 0.00000 0.07668 0.07676 4.56081 R12 4.49063 0.00679 0.00000 0.16520 0.16443 4.65506 R13 2.01711 -0.00036 0.00000 0.00352 0.00403 2.02114 R14 2.02630 -0.00030 0.00000 0.00001 0.00001 2.02631 R15 2.60655 -0.00066 0.00000 0.00288 0.00292 2.60947 R16 2.61326 -0.00295 0.00000 0.00438 0.00454 2.61781 R17 2.02963 -0.00031 0.00000 0.00035 0.00035 2.02998 R18 2.02817 0.00019 0.00000 0.00113 0.00113 2.02930 R19 2.02423 -0.00007 0.00000 0.00113 0.00113 2.02535 A1 2.00976 -0.00011 0.00000 -0.00064 -0.00516 2.00460 A2 2.14257 0.00003 0.00000 -0.01992 -0.02440 2.11817 A3 2.09790 -0.00113 0.00000 -0.01866 -0.02169 2.07621 A4 1.64882 -0.00145 0.00000 0.01186 0.01223 1.66106 A5 1.67065 0.00315 0.00000 0.04624 0.04585 1.71650 A6 2.07926 0.00044 0.00000 0.00282 -0.00081 2.07845 A7 2.10079 -0.00097 0.00000 -0.01132 -0.01080 2.08999 A8 2.08888 -0.00051 0.00000 -0.00406 -0.00379 2.08510 A9 2.11398 0.00127 0.00000 0.00552 0.00151 2.11549 A10 2.10700 -0.00168 0.00000 -0.02037 -0.02327 2.08372 A11 1.63285 0.00596 0.00000 0.06942 0.06930 1.70214 A12 2.09775 0.00524 0.00000 0.06222 0.06102 2.15877 A13 2.03692 -0.00105 0.00000 -0.01542 -0.01752 2.01940 A14 1.61781 0.00140 0.00000 0.04922 0.04876 1.66657 A15 1.67171 -0.00137 0.00000 0.00655 0.00701 1.67873 A16 1.45890 -0.00047 0.00000 0.00775 0.00908 1.46798 A17 1.66189 -0.00104 0.00000 0.00582 0.00600 1.66789 A18 1.66287 0.00330 0.00000 0.04720 0.04736 1.71023 A19 2.01142 -0.00069 0.00000 0.00063 -0.00224 2.00918 A20 2.14917 0.00115 0.00000 -0.00963 -0.01352 2.13565 A21 2.10310 -0.00132 0.00000 -0.01760 -0.02017 2.08293 A22 1.38556 -0.00040 0.00000 -0.05959 -0.05945 1.32611 A23 2.08678 -0.00016 0.00000 -0.00542 -0.00896 2.07782 A24 2.09716 -0.00074 0.00000 -0.00572 -0.00566 2.09149 A25 2.08611 -0.00007 0.00000 -0.00221 -0.00221 2.08390 A26 1.63129 0.00547 0.00000 0.07757 0.07793 1.70923 A27 1.66323 0.00243 0.00000 0.04760 0.04711 1.71034 A28 1.64853 -0.00098 0.00000 0.01341 0.01368 1.66221 A29 2.08094 0.00438 0.00000 0.06892 0.06769 2.14862 A30 1.41560 0.00238 0.00000 0.04893 0.04840 1.46400 A31 1.42945 -0.00023 0.00000 0.01427 0.01584 1.44529 A32 2.10280 0.00072 0.00000 0.00012 -0.00444 2.09835 A33 2.10873 -0.00150 0.00000 -0.02201 -0.02561 2.08312 A34 2.04122 -0.00107 0.00000 -0.01490 -0.01779 2.02343 D1 3.13941 -0.00369 0.00000 0.02042 0.01962 -3.12415 D2 0.17900 0.00288 0.00000 0.09988 0.09893 0.27792 D3 -0.28858 -0.00883 0.00000 -0.14631 -0.14536 -0.43394 D4 3.03419 -0.00227 0.00000 -0.06685 -0.06605 2.96814 D5 1.43173 -0.00884 0.00000 -0.10802 -0.10848 1.32326 D6 -1.52868 -0.00228 0.00000 -0.02856 -0.02917 -1.55785 D7 1.08557 0.00049 0.00000 0.00658 0.00729 1.09286 D8 -1.02738 -0.00133 0.00000 -0.01079 -0.01252 -1.03990 D9 -3.08046 -0.00043 0.00000 -0.00413 -0.00413 -3.08459 D10 -1.02614 0.00140 0.00000 0.01660 0.01924 -1.00690 D11 -3.13909 -0.00043 0.00000 -0.00077 -0.00056 -3.13965 D12 1.09101 0.00047 0.00000 0.00589 0.00783 1.09884 D13 -3.09983 0.00172 0.00000 -0.00468 -0.00477 -3.10461 D14 0.28937 0.00894 0.00000 0.14320 0.14209 0.43147 D15 -1.43639 0.00716 0.00000 0.09626 0.09661 -1.33978 D16 -1.47819 0.00700 0.00000 0.10221 0.10278 -1.37540 D17 -0.13816 -0.00485 0.00000 -0.08436 -0.08460 -0.22276 D18 -3.03214 0.00237 0.00000 0.06351 0.06227 -2.96987 D19 1.52529 0.00059 0.00000 0.01657 0.01678 1.54207 D20 1.48349 0.00043 0.00000 0.02252 0.02296 1.50644 D21 -1.04786 -0.00040 0.00000 -0.00499 -0.00615 -1.05402 D22 1.07006 -0.00137 0.00000 -0.01424 -0.01710 1.05296 D23 1.07137 0.00157 0.00000 0.01203 0.01318 1.08455 D24 -3.09389 0.00060 0.00000 0.00278 0.00223 -3.09166 D25 3.11678 0.00056 0.00000 0.00392 0.00384 3.12062 D26 -1.04849 -0.00041 0.00000 -0.00533 -0.00710 -1.05559 D27 0.85263 -0.00257 0.00000 -0.04280 -0.04334 0.80929 D28 -1.29209 -0.00081 0.00000 -0.05226 -0.05275 -1.34484 D29 2.05987 0.00394 0.00000 0.09144 0.09132 2.15119 D30 -1.45929 0.00819 0.00000 0.11602 0.11633 -1.34295 D31 1.50809 0.00181 0.00000 0.02803 0.02851 1.53660 D32 -3.08997 0.00384 0.00000 -0.00038 -0.00020 -3.09017 D33 -0.12260 -0.00253 0.00000 -0.08838 -0.08802 -0.21062 D34 0.27262 0.00874 0.00000 0.14842 0.14760 0.42022 D35 -3.04319 0.00237 0.00000 0.06042 0.05978 -2.98341 D36 1.41451 -0.00694 0.00000 -0.09634 -0.09685 1.31766 D37 1.43381 -0.00720 0.00000 -0.10439 -0.10476 1.32905 D38 3.12875 -0.00069 0.00000 0.00616 0.00589 3.13464 D39 -0.28337 -0.00892 0.00000 -0.15630 -0.15493 -0.43830 D40 -1.55398 -0.00054 0.00000 -0.00856 -0.00906 -1.56305 D41 -1.53467 -0.00079 0.00000 -0.01660 -0.01698 -1.55166 D42 0.16026 0.00571 0.00000 0.09395 0.09367 0.25393 D43 3.03133 -0.00252 0.00000 -0.06852 -0.06715 2.96418 Item Value Threshold Converged? Maximum Force 0.008937 0.000450 NO RMS Force 0.003530 0.000300 NO Maximum Displacement 0.151951 0.001800 NO RMS Displacement 0.035753 0.001200 NO Predicted change in Energy=-1.286157D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393636 0.932077 -0.022811 2 1 0 -3.228707 0.446609 0.439303 3 1 0 -2.445428 2.003090 -0.035672 4 6 0 -1.154609 0.320347 -0.095106 5 6 0 -0.104579 0.997944 -0.683163 6 1 0 -1.071232 -0.736908 0.076821 7 1 0 0.861015 0.543511 -0.787544 8 1 0 -0.119574 2.069432 -0.710769 9 6 0 -0.674886 0.713781 -2.671032 10 1 0 0.196468 1.188465 -3.070200 11 1 0 -0.635181 -0.357266 -2.638475 12 6 0 -1.900250 1.347622 -2.611622 13 6 0 -2.969506 0.690938 -2.024704 14 1 0 -1.964087 2.405116 -2.789336 15 1 0 -3.929231 1.168688 -1.962629 16 1 0 -2.976514 -0.380428 -1.996126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070781 0.000000 3 H 1.072342 1.806035 0.000000 4 C 1.383701 2.145558 2.121643 0.000000 5 C 2.383314 3.365127 2.628524 1.381126 0.000000 6 H 2.131711 2.487329 3.067353 1.074383 2.126430 7 H 3.365792 4.270875 3.691646 2.142898 1.072276 8 H 2.634051 3.690925 2.422758 2.123590 1.071949 9 C 3.164622 4.033308 3.426698 2.649588 2.087492 10 H 4.007613 4.959717 4.105069 3.380861 2.413478 11 H 3.405330 4.104304 3.952576 2.682851 2.437494 12 C 2.667968 3.447429 2.713370 2.818533 2.658132 13 C 2.096986 2.489621 2.439805 2.674796 3.178331 14 H 3.163546 3.982352 2.824178 3.501484 3.142272 15 H 2.485344 2.604114 2.571199 3.450486 4.036602 16 H 2.440571 2.584358 3.131548 2.724757 3.445546 6 7 8 9 10 6 H 0.000000 7 H 2.473899 0.000000 8 H 3.066186 1.815457 0.000000 9 C 3.132457 2.436291 2.447201 0.000000 10 H 3.901009 2.463353 2.538287 1.069541 0.000000 11 H 2.776167 2.544789 3.141778 1.072277 1.807571 12 C 3.501466 3.405649 2.702788 1.380870 2.152175 13 C 3.171529 4.028051 3.427650 2.384018 3.371052 14 H 4.345614 3.931151 2.799170 2.129941 2.495421 15 H 3.994848 4.971733 4.109986 3.361479 4.271827 16 H 2.838007 4.128070 3.976941 2.636339 3.699037 11 12 13 14 15 11 H 0.000000 12 C 2.123150 0.000000 13 C 2.631448 1.385285 0.000000 14 H 3.069121 1.074221 2.129304 0.000000 15 H 3.692705 2.137749 1.073858 2.464547 0.000000 16 H 2.427959 2.126813 1.071770 3.068134 1.818943 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 -0.924827 1.261970 0.257087 2 1 0 -1.131160 2.217895 -0.179039 3 1 0 -0.753384 1.276984 1.315528 4 6 0 -1.365010 0.090738 -0.333745 5 6 0 -1.090186 -1.115488 0.280259 6 1 0 -1.693363 0.100373 -1.356677 7 1 0 -1.385623 -2.045367 -0.164506 8 1 0 -0.917639 -1.140095 1.337944 9 6 0 0.916318 -1.255657 -0.278236 10 1 0 1.050226 -2.223712 0.156340 11 1 0 0.730723 -1.252554 -1.334325 12 6 0 1.366701 -0.102281 0.333058 13 6 0 1.102318 1.121030 -0.260764 14 1 0 1.693738 -0.132254 1.355848 15 1 0 1.438145 2.030225 0.201574 16 1 0 0.936457 1.166623 -1.318641 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6135835 4.0073617 2.5077703 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2088571098 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ad4812\pictures\Y3TransitionStructures\New folder\Allyl\chairapproximationc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979583 -0.001685 -0.010326 -0.200768 Ang= -23.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724631. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613632325 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0014 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 -0.002433028 -0.006813991 -0.010635088 2 1 -0.000777410 -0.002095676 0.002718785 3 1 -0.000043025 0.000543944 0.003118049 4 6 0.004219365 0.009144368 0.017533041 5 6 -0.003245319 -0.011465660 -0.010173253 6 1 -0.000233209 0.000055485 0.000302825 7 1 0.002209703 0.000106199 0.005068807 8 1 0.002075255 0.000394788 0.002040585 9 6 0.003247636 0.009009480 0.012743356 10 1 -0.000615414 0.002062187 -0.007961014 11 1 0.000000316 -0.000347833 -0.003476897 12 6 -0.004890741 -0.010164585 -0.016989817 13 6 0.003778857 0.011345873 0.010751594 14 1 0.000345651 0.000002018 -0.000164091 15 1 -0.001200761 -0.001276282 -0.002081221 16 1 -0.002437875 -0.000500315 -0.002795661 ------------------------------------------------------------------- Cartesian Forces: Max 0.017533041 RMS 0.006311249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004355031 RMS 0.001691116 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06505 0.00855 0.01211 0.01331 0.01468 Eigenvalues --- 0.01487 0.01616 0.01918 0.02446 0.02573 Eigenvalues --- 0.02884 0.03079 0.03395 0.03555 0.04388 Eigenvalues --- 0.05958 0.06514 0.06941 0.07137 0.07415 Eigenvalues --- 0.07938 0.08998 0.09964 0.12199 0.13793 Eigenvalues --- 0.14019 0.14318 0.16779 0.32290 0.34171 Eigenvalues --- 0.37463 0.38040 0.39078 0.39130 0.39740 Eigenvalues --- 0.39821 0.39908 0.39967 0.40414 0.43057 Eigenvalues --- 0.47367 0.53724 Eigenvectors required to have negative eigenvalues: R4 R10 D1 D32 D2 1 -0.44996 0.43010 0.26373 0.24690 0.24276 D33 D29 D17 R11 D13 1 0.21359 -0.18397 0.16778 0.15661 0.15405 RFO step: Lambda0=2.833588028D-06 Lambda=-7.84297553D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.886 Iteration 1 RMS(Cart)= 0.02862069 RMS(Int)= 0.00138583 Iteration 2 RMS(Cart)= 0.00116614 RMS(Int)= 0.00099685 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00099685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02348 0.00111 0.00000 0.00816 0.00813 2.03161 R2 2.02643 0.00051 0.00000 0.00214 0.00214 2.02857 R3 2.61482 0.00111 0.00000 0.01246 0.01256 2.62737 R4 3.96273 0.00046 0.00000 -0.09922 -0.09954 3.86319 R5 4.70470 0.00249 0.00000 -0.02065 -0.02014 4.68456 R6 2.60995 0.00154 0.00000 0.00582 0.00583 2.61579 R7 2.03029 -0.00002 0.00000 0.00116 0.00116 2.03145 R8 2.02631 0.00020 0.00000 0.00341 0.00373 2.03004 R9 2.02569 0.00031 0.00000 0.00198 0.00198 2.02767 R10 3.94479 0.00042 0.00000 -0.06380 -0.06454 3.88024 R11 4.56081 0.00255 0.00000 0.07437 0.07459 4.63540 R12 4.65506 0.00411 0.00000 0.20046 0.20038 4.85544 R13 2.02114 0.00053 0.00000 0.00417 0.00442 2.02556 R14 2.02631 0.00024 0.00000 0.00125 0.00125 2.02756 R15 2.60947 0.00091 0.00000 0.00366 0.00357 2.61303 R16 2.61781 0.00081 0.00000 0.00633 0.00632 2.62413 R17 2.02998 0.00001 0.00000 0.00187 0.00187 2.03185 R18 2.02930 0.00039 0.00000 0.00230 0.00230 2.03160 R19 2.02535 0.00044 0.00000 0.00291 0.00291 2.02826 A1 2.00460 -0.00018 0.00000 -0.00855 -0.01067 1.99393 A2 2.11817 -0.00011 0.00000 -0.02485 -0.02616 2.09201 A3 2.07621 -0.00074 0.00000 -0.00848 -0.01009 2.06612 A4 1.66106 -0.00041 0.00000 0.01313 0.01351 1.67457 A5 1.71650 0.00183 0.00000 0.04457 0.04367 1.76017 A6 2.07845 0.00017 0.00000 0.00402 0.00195 2.08040 A7 2.08999 -0.00067 0.00000 -0.01227 -0.01223 2.07776 A8 2.08510 -0.00020 0.00000 -0.00666 -0.00665 2.07845 A9 2.11549 0.00057 0.00000 -0.01181 -0.01489 2.10060 A10 2.08372 -0.00084 0.00000 -0.00760 -0.00873 2.07500 A11 1.70214 0.00236 0.00000 0.05103 0.05071 1.75286 A12 2.15877 0.00219 0.00000 0.04283 0.04080 2.19957 A13 2.01940 -0.00087 0.00000 -0.01864 -0.01973 1.99968 A14 1.66657 0.00111 0.00000 0.05433 0.05444 1.72101 A15 1.67873 -0.00055 0.00000 -0.00702 -0.00715 1.67158 A16 1.46798 -0.00047 0.00000 -0.01887 -0.01761 1.45037 A17 1.66789 -0.00019 0.00000 0.00524 0.00519 1.67308 A18 1.71023 0.00154 0.00000 0.03278 0.03218 1.74241 A19 2.00918 -0.00044 0.00000 -0.00662 -0.00926 1.99992 A20 2.13565 0.00031 0.00000 -0.02813 -0.03114 2.10450 A21 2.08293 -0.00076 0.00000 -0.00518 -0.00684 2.07609 A22 1.32611 -0.00072 0.00000 -0.07256 -0.07294 1.25317 A23 2.07782 0.00077 0.00000 0.01298 0.01095 2.08877 A24 2.09149 -0.00106 0.00000 -0.01615 -0.01576 2.07574 A25 2.08390 -0.00035 0.00000 -0.00928 -0.00905 2.07485 A26 1.70923 0.00206 0.00000 0.04656 0.04601 1.75523 A27 1.71034 0.00129 0.00000 0.03959 0.03982 1.75015 A28 1.66221 0.00003 0.00000 0.01660 0.01668 1.67889 A29 2.14862 0.00202 0.00000 0.04819 0.04694 2.19556 A30 1.46400 0.00102 0.00000 0.04222 0.04211 1.50611 A31 1.44529 -0.00008 0.00000 0.00334 0.00408 1.44938 A32 2.09835 0.00053 0.00000 -0.00882 -0.01105 2.08730 A33 2.08312 -0.00084 0.00000 -0.01092 -0.01262 2.07050 A34 2.02343 -0.00114 0.00000 -0.02357 -0.02530 1.99814 D1 -3.12415 -0.00171 0.00000 -0.01545 -0.01650 -3.14066 D2 0.27792 0.00137 0.00000 0.04973 0.04886 0.32679 D3 -0.43394 -0.00436 0.00000 -0.12355 -0.12303 -0.55697 D4 2.96814 -0.00128 0.00000 -0.05837 -0.05766 2.91048 D5 1.32326 -0.00395 0.00000 -0.08399 -0.08410 1.23916 D6 -1.55785 -0.00087 0.00000 -0.01881 -0.01873 -1.57658 D7 1.09286 0.00094 0.00000 0.02891 0.02932 1.12218 D8 -1.03990 -0.00046 0.00000 0.01626 0.01563 -1.02426 D9 -3.08459 0.00047 0.00000 0.03009 0.03019 -3.05440 D10 -1.00690 0.00144 0.00000 0.02621 0.02711 -0.97979 D11 -3.13965 0.00004 0.00000 0.01356 0.01342 -3.12623 D12 1.09884 0.00098 0.00000 0.02739 0.02798 1.12682 D13 -3.10461 0.00063 0.00000 -0.00876 -0.00773 -3.11234 D14 0.43147 0.00417 0.00000 0.10663 0.10611 0.53758 D15 -1.33978 0.00361 0.00000 0.08607 0.08637 -1.25341 D16 -1.37540 0.00390 0.00000 0.10783 0.10845 -1.26695 D17 -0.22276 -0.00251 0.00000 -0.07462 -0.07397 -0.29673 D18 -2.96987 0.00103 0.00000 0.04078 0.03988 -2.93000 D19 1.54207 0.00047 0.00000 0.02022 0.02013 1.56220 D20 1.50644 0.00076 0.00000 0.04197 0.04221 1.54866 D21 -1.05402 -0.00094 0.00000 -0.03702 -0.03775 -1.09176 D22 1.05296 -0.00146 0.00000 -0.03474 -0.03682 1.01614 D23 1.08455 0.00035 0.00000 -0.02721 -0.02605 1.05850 D24 -3.09166 -0.00016 0.00000 -0.02493 -0.02513 -3.11678 D25 3.12062 -0.00044 0.00000 -0.03813 -0.03791 3.08271 D26 -1.05559 -0.00096 0.00000 -0.03585 -0.03698 -1.09257 D27 0.80929 -0.00117 0.00000 -0.01426 -0.01558 0.79372 D28 -1.34484 -0.00072 0.00000 -0.04279 -0.04294 -1.38778 D29 2.15119 0.00217 0.00000 0.08086 0.07893 2.23012 D30 -1.34295 0.00357 0.00000 0.08259 0.08314 -1.25982 D31 1.53660 0.00075 0.00000 0.02785 0.02815 1.56474 D32 -3.09017 0.00114 0.00000 -0.02210 -0.02110 -3.11127 D33 -0.21062 -0.00168 0.00000 -0.07684 -0.07609 -0.28671 D34 0.42022 0.00407 0.00000 0.10710 0.10674 0.52696 D35 -2.98341 0.00126 0.00000 0.05237 0.05175 -2.93166 D36 1.31766 -0.00328 0.00000 -0.06862 -0.06901 1.24865 D37 1.32905 -0.00369 0.00000 -0.08322 -0.08382 1.24523 D38 3.13464 -0.00029 0.00000 0.00566 0.00490 3.13953 D39 -0.43830 -0.00434 0.00000 -0.11326 -0.11272 -0.55102 D40 -1.56305 -0.00037 0.00000 -0.01306 -0.01302 -1.57607 D41 -1.55166 -0.00077 0.00000 -0.02766 -0.02783 -1.57949 D42 0.25393 0.00263 0.00000 0.06122 0.06088 0.31481 D43 2.96418 -0.00143 0.00000 -0.05770 -0.05673 2.90745 Item Value Threshold Converged? Maximum Force 0.004355 0.000450 NO RMS Force 0.001691 0.000300 NO Maximum Displacement 0.110867 0.001800 NO RMS Displacement 0.028252 0.001200 NO Predicted change in Energy=-4.805427D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.407251 0.918571 -0.041455 2 1 0 -3.224753 0.423718 0.451101 3 1 0 -2.465468 1.990312 -0.023438 4 6 0 -1.150007 0.325290 -0.061886 5 6 0 -0.106983 0.975068 -0.699019 6 1 0 -1.066709 -0.728146 0.135489 7 1 0 0.865433 0.521320 -0.749334 8 1 0 -0.100458 2.047828 -0.720483 9 6 0 -0.661141 0.732545 -2.661233 10 1 0 0.174343 1.219595 -3.123480 11 1 0 -0.607677 -0.339058 -2.658524 12 6 0 -1.902582 1.340856 -2.632924 13 6 0 -2.963443 0.709142 -1.997473 14 1 0 -1.969697 2.395455 -2.831394 15 1 0 -3.927594 1.184194 -1.974630 16 1 0 -2.995951 -0.363672 -1.994382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075082 0.000000 3 H 1.073472 1.804416 0.000000 4 C 1.390346 2.139490 2.122313 0.000000 5 C 2.393076 3.368568 2.655105 1.384214 0.000000 6 H 2.130736 2.466486 3.061339 1.074999 2.125656 7 H 3.371848 4.263824 3.712111 2.138460 1.074249 8 H 2.656613 3.711006 2.466263 2.121895 1.072995 9 C 3.153845 4.044020 3.434463 2.676089 2.053337 10 H 4.031640 4.996489 4.144016 3.453555 2.452947 11 H 3.416014 4.135297 3.977566 2.734596 2.411904 12 C 2.673710 3.478575 2.747371 2.864957 2.664201 13 C 2.044314 2.478964 2.405450 2.679998 3.148978 14 H 3.186911 4.029601 2.880025 3.553541 3.167685 15 H 2.473695 2.637514 2.568032 3.480129 4.033359 16 H 2.409282 2.579287 3.115649 2.759841 3.437488 6 7 8 9 10 6 H 0.000000 7 H 2.465208 0.000000 8 H 3.061431 1.806656 0.000000 9 C 3.181157 2.455688 2.410569 0.000000 10 H 3.994344 2.569390 2.556537 1.071878 0.000000 11 H 2.858079 2.560334 3.116167 1.072940 1.804754 12 C 3.555779 3.446949 2.721193 1.382758 2.137514 13 C 3.195766 4.031553 3.408734 2.396188 3.372559 14 H 4.401666 3.985639 2.840923 2.122862 2.462696 15 H 4.036621 4.991379 4.118946 3.368252 4.259929 16 H 2.896751 4.152546 3.977691 2.664154 3.719188 11 12 13 14 15 11 H 0.000000 12 C 2.121214 0.000000 13 C 2.661831 1.388628 0.000000 14 H 3.059828 1.075209 2.127583 0.000000 15 H 3.716162 2.135080 1.075074 2.456534 0.000000 16 H 2.479021 2.123348 1.073310 3.060485 1.806720 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 -1.009021 1.183288 0.254451 2 1 0 -1.341794 2.107231 -0.183034 3 1 0 -0.851004 1.229575 1.315219 4 6 0 -1.403105 -0.028026 -0.302754 5 6 0 -0.967477 -1.209361 0.272334 6 1 0 -1.770437 -0.042918 -1.312936 7 1 0 -1.238577 -2.155274 -0.158671 8 1 0 -0.788360 -1.235848 1.329941 9 6 0 1.012228 -1.179835 -0.271805 10 1 0 1.310262 -2.113175 0.162907 11 1 0 0.835680 -1.216158 -1.329497 12 6 0 1.396955 0.018057 0.301831 13 6 0 0.970242 1.215934 -0.256107 14 1 0 1.761324 0.017022 1.313417 15 1 0 1.268609 2.146450 0.192113 16 1 0 0.815367 1.262749 -1.317152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175472 4.0108871 2.4883015 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9882739678 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ad4812\pictures\Y3TransitionStructures\New folder\Allyl\chairapproximationc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998988 0.000146 -0.006999 -0.044420 Ang= 5.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724677. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618362509 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001717607 -0.003128817 -0.004793861 2 1 -0.000076709 -0.000530308 -0.000072428 3 1 -0.000524866 0.000238015 0.001640119 4 6 0.001191406 0.005171129 0.003852886 5 6 0.000192200 -0.004643002 -0.001652860 6 1 0.000116980 0.000122955 0.000497120 7 1 0.000709294 -0.000393955 0.001721989 8 1 0.001232984 0.000209843 0.001052003 9 6 -0.000080155 0.002828850 0.003960278 10 1 0.000717690 0.001384562 -0.002749317 11 1 0.000405420 -0.000300571 -0.001560966 12 6 -0.001189160 -0.003702826 -0.006732422 13 6 0.000690980 0.003161085 0.006342204 14 1 -0.000121299 -0.000090271 -0.000297491 15 1 -0.000287758 -0.000033795 -0.000114363 16 1 -0.001259400 -0.000292896 -0.001092892 ------------------------------------------------------------------- Cartesian Forces: Max 0.006732422 RMS 0.002343121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001837222 RMS 0.000715304 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06456 0.00880 0.01189 0.01313 0.01381 Eigenvalues --- 0.01490 0.01711 0.01874 0.02424 0.02591 Eigenvalues --- 0.02865 0.03048 0.03381 0.03573 0.04350 Eigenvalues --- 0.05838 0.06408 0.06820 0.07006 0.07353 Eigenvalues --- 0.07764 0.08935 0.09779 0.12050 0.13538 Eigenvalues --- 0.13729 0.14003 0.16411 0.32112 0.34020 Eigenvalues --- 0.37333 0.37747 0.39076 0.39110 0.39736 Eigenvalues --- 0.39817 0.39903 0.39961 0.40413 0.42958 Eigenvalues --- 0.47349 0.53723 Eigenvectors required to have negative eigenvalues: R4 R10 D1 D2 D32 1 0.46426 -0.42822 -0.25881 -0.24154 -0.24096 D33 D29 R11 D17 R5 1 -0.20316 0.17306 -0.16447 -0.15744 0.15191 RFO step: Lambda0=5.159248849D-05 Lambda=-1.80398743D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02431277 RMS(Int)= 0.00073234 Iteration 2 RMS(Cart)= 0.00067432 RMS(Int)= 0.00045801 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00045801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03161 0.00027 0.00000 0.00080 0.00086 2.03247 R2 2.02857 0.00029 0.00000 0.00182 0.00182 2.03039 R3 2.62737 0.00093 0.00000 -0.00616 -0.00613 2.62124 R4 3.86319 -0.00081 0.00000 -0.04524 -0.04504 3.81815 R5 4.68456 -0.00023 0.00000 -0.05560 -0.05557 4.62900 R6 2.61579 0.00027 0.00000 0.00099 0.00099 2.61677 R7 2.03145 -0.00002 0.00000 0.00225 0.00225 2.03370 R8 2.03004 0.00011 0.00000 0.00134 0.00144 2.03148 R9 2.02767 0.00020 0.00000 0.00175 0.00175 2.02941 R10 3.88024 0.00088 0.00000 -0.05103 -0.05152 3.82872 R11 4.63540 0.00098 0.00000 0.03922 0.03930 4.67470 R12 4.85544 0.00163 0.00000 0.14417 0.14419 4.99963 R13 2.02556 0.00131 0.00000 0.00804 0.00816 2.03372 R14 2.02756 0.00032 0.00000 0.00163 0.00163 2.02919 R15 2.61303 0.00112 0.00000 0.01549 0.01546 2.62850 R16 2.62413 0.00184 0.00000 0.00814 0.00814 2.63227 R17 2.03185 -0.00003 0.00000 0.00022 0.00022 2.03207 R18 2.03160 0.00024 0.00000 0.00176 0.00176 2.03335 R19 2.02826 0.00033 0.00000 0.00200 0.00200 2.03026 A1 1.99393 -0.00014 0.00000 0.00009 -0.00005 1.99389 A2 2.09201 -0.00007 0.00000 -0.01714 -0.01683 2.07517 A3 2.06612 -0.00035 0.00000 0.01061 0.01044 2.07656 A4 1.67457 0.00046 0.00000 0.02398 0.02395 1.69852 A5 1.76017 0.00036 0.00000 -0.00100 -0.00136 1.75881 A6 2.08040 0.00145 0.00000 0.03051 0.02996 2.11036 A7 2.07776 -0.00094 0.00000 -0.01794 -0.01770 2.06006 A8 2.07845 -0.00072 0.00000 -0.01533 -0.01505 2.06340 A9 2.10060 0.00038 0.00000 -0.01755 -0.01822 2.08238 A10 2.07500 -0.00035 0.00000 -0.00202 -0.00247 2.07253 A11 1.75286 -0.00003 0.00000 0.00679 0.00674 1.75960 A12 2.19957 0.00021 0.00000 0.00169 0.00070 2.20027 A13 1.99968 -0.00043 0.00000 -0.01088 -0.01168 1.98799 A14 1.72101 0.00059 0.00000 0.04098 0.04130 1.76231 A15 1.67158 0.00027 0.00000 0.01545 0.01506 1.68664 A16 1.45037 0.00008 0.00000 0.00136 0.00209 1.45246 A17 1.67308 0.00011 0.00000 0.00433 0.00447 1.67755 A18 1.74241 0.00076 0.00000 0.03902 0.03870 1.78111 A19 1.99992 -0.00024 0.00000 -0.01377 -0.01530 1.98462 A20 2.10450 0.00047 0.00000 -0.01990 -0.02201 2.08249 A21 2.07609 -0.00051 0.00000 -0.01031 -0.01146 2.06462 A22 1.25317 0.00011 0.00000 -0.05392 -0.05404 1.19913 A23 2.08877 -0.00019 0.00000 -0.00166 -0.00260 2.08617 A24 2.07574 0.00000 0.00000 -0.00515 -0.00512 2.07061 A25 2.07485 -0.00013 0.00000 -0.00584 -0.00593 2.06892 A26 1.75523 0.00073 0.00000 0.03271 0.03250 1.78773 A27 1.75015 0.00001 0.00000 0.00544 0.00539 1.75554 A28 1.67889 0.00025 0.00000 0.00679 0.00693 1.68582 A29 2.19556 0.00079 0.00000 0.03918 0.03872 2.23429 A30 1.50611 0.00004 0.00000 0.01279 0.01281 1.51892 A31 1.44938 -0.00001 0.00000 -0.01294 -0.01284 1.43653 A32 2.08730 0.00031 0.00000 -0.00865 -0.00901 2.07829 A33 2.07050 -0.00045 0.00000 -0.00193 -0.00238 2.06812 A34 1.99814 -0.00041 0.00000 -0.01362 -0.01389 1.98424 D1 -3.14066 -0.00036 0.00000 -0.03522 -0.03535 3.10718 D2 0.32679 0.00049 0.00000 -0.02297 -0.02295 0.30384 D3 -0.55697 -0.00148 0.00000 -0.04757 -0.04762 -0.60459 D4 2.91048 -0.00063 0.00000 -0.03532 -0.03523 2.87525 D5 1.23916 -0.00083 0.00000 -0.01645 -0.01657 1.22259 D6 -1.57658 0.00002 0.00000 -0.00420 -0.00417 -1.58075 D7 1.12218 0.00076 0.00000 0.03135 0.03133 1.15351 D8 -1.02426 0.00018 0.00000 0.02774 0.02765 -0.99661 D9 -3.05440 0.00053 0.00000 0.03899 0.03914 -3.01526 D10 -0.97979 0.00091 0.00000 0.01369 0.01372 -0.96607 D11 -3.12623 0.00032 0.00000 0.01008 0.01004 -3.11620 D12 1.12682 0.00068 0.00000 0.02134 0.02153 1.14834 D13 -3.11234 0.00043 0.00000 -0.02080 -0.02018 -3.13252 D14 0.53758 0.00145 0.00000 0.04888 0.04867 0.58625 D15 -1.25341 0.00126 0.00000 0.02709 0.02749 -1.22592 D16 -1.26695 0.00148 0.00000 0.04744 0.04731 -1.21964 D17 -0.29673 -0.00046 0.00000 -0.03354 -0.03307 -0.32980 D18 -2.93000 0.00056 0.00000 0.03614 0.03578 -2.89422 D19 1.56220 0.00037 0.00000 0.01435 0.01460 1.57680 D20 1.54866 0.00059 0.00000 0.03470 0.03442 1.58308 D21 -1.09176 -0.00072 0.00000 -0.04202 -0.04212 -1.13389 D22 1.01614 -0.00106 0.00000 -0.04291 -0.04366 0.97248 D23 1.05850 -0.00014 0.00000 -0.04552 -0.04550 1.01300 D24 -3.11678 -0.00048 0.00000 -0.04640 -0.04703 3.11937 D25 3.08271 -0.00042 0.00000 -0.04571 -0.04544 3.03728 D26 -1.09257 -0.00075 0.00000 -0.04660 -0.04697 -1.13954 D27 0.79372 -0.00020 0.00000 0.00525 0.00434 0.79806 D28 -1.38778 -0.00010 0.00000 -0.02111 -0.02096 -1.40874 D29 2.23012 0.00066 0.00000 0.07664 0.07552 2.30564 D30 -1.25982 0.00123 0.00000 0.06695 0.06731 -1.19250 D31 1.56474 0.00010 0.00000 0.02147 0.02168 1.58642 D32 -3.11127 0.00096 0.00000 -0.01043 -0.00976 -3.12103 D33 -0.28671 -0.00017 0.00000 -0.05591 -0.05539 -0.34210 D34 0.52696 0.00166 0.00000 0.09256 0.09230 0.61926 D35 -2.93166 0.00054 0.00000 0.04708 0.04667 -2.88500 D36 1.24865 -0.00104 0.00000 -0.05575 -0.05550 1.19315 D37 1.24523 -0.00145 0.00000 -0.07469 -0.07511 1.17012 D38 3.13953 -0.00043 0.00000 -0.03089 -0.03102 3.10852 D39 -0.55102 -0.00163 0.00000 -0.08293 -0.08279 -0.63380 D40 -1.57607 0.00006 0.00000 -0.01042 -0.01005 -1.58613 D41 -1.57949 -0.00035 0.00000 -0.02936 -0.02967 -1.60916 D42 0.31481 0.00068 0.00000 0.01444 0.01443 0.32924 D43 2.90745 -0.00053 0.00000 -0.03760 -0.03734 2.87011 Item Value Threshold Converged? Maximum Force 0.001837 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.092336 0.001800 NO RMS Displacement 0.024088 0.001200 NO Predicted change in Energy=-9.836453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.414687 0.923466 -0.044525 2 1 0 -3.220648 0.398271 0.436497 3 1 0 -2.494278 1.993834 0.004406 4 6 0 -1.154810 0.343538 -0.065597 5 6 0 -0.096732 0.963920 -0.708320 6 1 0 -1.079917 -0.710854 0.136479 7 1 0 0.866857 0.487384 -0.715866 8 1 0 -0.051596 2.036887 -0.711131 9 6 0 -0.649094 0.747686 -2.645613 10 1 0 0.162998 1.238901 -3.152973 11 1 0 -0.584571 -0.324017 -2.664042 12 6 0 -1.911103 1.332460 -2.654750 13 6 0 -2.959688 0.713026 -1.978699 14 1 0 -1.991382 2.381591 -2.876567 15 1 0 -3.925439 1.187272 -1.964652 16 1 0 -3.005847 -0.360347 -1.977711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075539 0.000000 3 H 1.074437 1.805584 0.000000 4 C 1.387102 2.126683 2.126629 0.000000 5 C 2.411467 3.374821 2.704982 1.384737 0.000000 6 H 2.117870 2.429588 3.055028 1.076190 2.117830 7 H 3.377780 4.247773 3.753053 2.128539 1.075011 8 H 2.695972 3.747666 2.545691 2.121610 1.073919 9 C 3.148631 4.029191 3.461242 2.659994 2.026071 10 H 4.050483 5.004000 4.195245 3.474217 2.473743 11 H 3.430366 4.133273 4.017466 2.742758 2.391991 12 C 2.689638 3.484741 2.801539 2.872919 2.686328 13 C 2.020481 2.449559 2.406196 2.655949 3.142185 14 H 3.213375 4.052288 2.950130 3.571424 3.209483 15 H 2.457409 2.623884 2.564363 3.463335 4.035747 16 H 2.394756 2.539692 3.119721 2.752811 3.439184 6 7 8 9 10 6 H 0.000000 7 H 2.439711 0.000000 8 H 3.053844 1.801260 0.000000 9 C 3.170644 2.467749 2.400263 0.000000 10 H 4.020806 2.645692 2.577872 1.076197 0.000000 11 H 2.870180 2.561329 3.109950 1.073801 1.800174 12 C 3.557663 3.491488 2.780583 1.390940 2.135153 13 C 3.167799 4.035852 3.437489 2.405165 3.377370 14 H 4.412758 4.052923 2.927576 2.127140 2.454281 15 H 4.014303 5.001541 4.159306 3.375112 4.257945 16 H 2.881295 4.160377 4.009807 2.688516 3.739039 11 12 13 14 15 11 H 0.000000 12 C 2.122190 0.000000 13 C 2.680734 1.392937 0.000000 14 H 3.056894 1.075325 2.127884 0.000000 15 H 3.732900 2.134213 1.076003 2.449196 0.000000 16 H 2.516932 2.126603 1.074366 3.058645 1.800262 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 -1.016065 1.179694 0.257795 2 1 0 -1.356026 2.086096 -0.210871 3 1 0 -0.880731 1.256678 1.320891 4 6 0 -1.396466 -0.038919 -0.284723 5 6 0 -0.949899 -1.230863 0.260569 6 1 0 -1.768369 -0.048965 -1.294561 7 1 0 -1.254046 -2.160378 -0.185687 8 1 0 -0.795609 -1.287590 1.321833 9 6 0 1.007894 -1.176423 -0.258130 10 1 0 1.366379 -2.094937 0.173171 11 1 0 0.846912 -1.231196 -1.318382 12 6 0 1.418463 0.036670 0.284595 13 6 0 0.937797 1.227718 -0.254513 14 1 0 1.809791 0.047071 1.286133 15 1 0 1.235913 2.160974 0.190394 16 1 0 0.785443 1.284985 -1.316479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5976348 4.0352766 2.4787323 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8814592738 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ad4812\pictures\Y3TransitionStructures\New folder\Allyl\chairapproximationc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000057 -0.001908 -0.005317 Ang= 0.65 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619083594 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001211453 -0.000828694 -0.003499353 2 1 -0.000220565 0.000485929 0.000548457 3 1 -0.000329751 -0.000270612 -0.000272709 4 6 0.001291871 -0.001841121 0.005428043 5 6 0.000172564 0.001553804 -0.001329164 6 1 0.000217100 0.000180522 0.000160468 7 1 0.000203783 -0.000748272 -0.000829102 8 1 0.000342201 0.000278472 -0.000001696 9 6 -0.001646769 0.001030159 -0.002800514 10 1 0.000117225 0.000571591 0.001038461 11 1 0.000631547 -0.000313949 -0.000189643 12 6 0.000857398 -0.002820531 0.003243410 13 6 -0.000206080 0.002447593 -0.001546773 14 1 -0.000045708 -0.000006750 -0.000340748 15 1 -0.000048506 0.000193405 0.000014645 16 1 -0.000124856 0.000088454 0.000376217 ------------------------------------------------------------------- Cartesian Forces: Max 0.005428043 RMS 0.001422227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002515601 RMS 0.000693269 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06381 0.00658 0.01140 0.01252 0.01393 Eigenvalues --- 0.01561 0.01842 0.02111 0.02373 0.02586 Eigenvalues --- 0.02861 0.03076 0.03369 0.03590 0.04432 Eigenvalues --- 0.05732 0.06419 0.06744 0.06950 0.07312 Eigenvalues --- 0.07644 0.08900 0.09750 0.12005 0.13366 Eigenvalues --- 0.13594 0.13896 0.16525 0.32041 0.33962 Eigenvalues --- 0.37262 0.37534 0.39075 0.39100 0.39735 Eigenvalues --- 0.39818 0.39900 0.39959 0.40412 0.42983 Eigenvalues --- 0.47343 0.53718 Eigenvectors required to have negative eigenvalues: R4 R10 D1 D32 D2 1 -0.47439 0.42709 0.25479 0.23736 0.23609 D33 R11 D29 R5 D17 1 0.19397 0.17089 -0.16219 -0.15645 0.15181 RFO step: Lambda0=1.375015899D-05 Lambda=-9.55358696D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02627706 RMS(Int)= 0.00091272 Iteration 2 RMS(Cart)= 0.00085769 RMS(Int)= 0.00033191 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00033191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03247 0.00029 0.00000 0.00458 0.00470 2.03718 R2 2.03039 -0.00026 0.00000 -0.00070 -0.00070 2.02969 R3 2.62124 0.00209 0.00000 0.01384 0.01381 2.63505 R4 3.81815 -0.00032 0.00000 -0.02856 -0.02790 3.79026 R5 4.62900 -0.00006 0.00000 -0.01790 -0.01837 4.61063 R6 2.61677 0.00244 0.00000 0.02270 0.02267 2.63945 R7 2.03370 -0.00013 0.00000 -0.00184 -0.00184 2.03186 R8 2.03148 0.00065 0.00000 0.00548 0.00556 2.03704 R9 2.02941 0.00029 0.00000 0.00040 0.00040 2.02981 R10 3.82872 0.00064 0.00000 -0.04204 -0.04179 3.78693 R11 4.67470 0.00007 0.00000 -0.00772 -0.00797 4.66673 R12 4.99963 -0.00019 0.00000 0.05180 0.05160 5.05123 R13 2.03372 -0.00019 0.00000 -0.00201 -0.00178 2.03193 R14 2.02919 0.00035 0.00000 0.00158 0.00158 2.03077 R15 2.62850 -0.00124 0.00000 -0.00857 -0.00852 2.61997 R16 2.63227 -0.00163 0.00000 -0.01722 -0.01720 2.61507 R17 2.03207 0.00007 0.00000 0.00310 0.00310 2.03517 R18 2.03335 0.00013 0.00000 0.00117 0.00117 2.03452 R19 2.03026 -0.00008 0.00000 0.00064 0.00064 2.03090 A1 1.99389 -0.00040 0.00000 -0.01546 -0.01552 1.97837 A2 2.07517 0.00041 0.00000 0.00086 0.00039 2.07557 A3 2.07656 -0.00025 0.00000 -0.00491 -0.00526 2.07131 A4 1.69852 -0.00107 0.00000 -0.01727 -0.01716 1.68136 A5 1.75881 0.00137 0.00000 0.04740 0.04780 1.80661 A6 2.11036 -0.00252 0.00000 -0.02943 -0.03051 2.07985 A7 2.06006 0.00114 0.00000 0.00994 0.00980 2.06985 A8 2.06340 0.00111 0.00000 0.00521 0.00531 2.06871 A9 2.08238 -0.00020 0.00000 -0.01994 -0.02079 2.06159 A10 2.07253 0.00010 0.00000 -0.00327 -0.00382 2.06871 A11 1.75960 0.00064 0.00000 0.04467 0.04525 1.80485 A12 2.20027 0.00061 0.00000 0.04290 0.04299 2.24326 A13 1.98799 0.00015 0.00000 -0.00522 -0.00546 1.98253 A14 1.76231 -0.00034 0.00000 0.01492 0.01488 1.77719 A15 1.68664 -0.00042 0.00000 -0.00940 -0.00938 1.67726 A16 1.45246 -0.00042 0.00000 -0.02527 -0.02515 1.42731 A17 1.67755 0.00024 0.00000 0.00903 0.00902 1.68657 A18 1.78111 -0.00058 0.00000 -0.01709 -0.01676 1.76435 A19 1.98462 -0.00017 0.00000 -0.00032 -0.00031 1.98431 A20 2.08249 0.00009 0.00000 -0.02290 -0.02286 2.05964 A21 2.06462 0.00042 0.00000 0.01824 0.01807 2.08269 A22 1.19913 0.00030 0.00000 -0.02834 -0.02822 1.17091 A23 2.08617 0.00235 0.00000 0.04161 0.04076 2.12693 A24 2.07061 -0.00116 0.00000 -0.01840 -0.01828 2.05233 A25 2.06892 -0.00107 0.00000 -0.01239 -0.01220 2.05673 A26 1.78773 -0.00052 0.00000 -0.02531 -0.02475 1.76298 A27 1.75554 0.00031 0.00000 0.00739 0.00711 1.76265 A28 1.68582 -0.00018 0.00000 0.00388 0.00395 1.68977 A29 2.23429 -0.00043 0.00000 -0.02252 -0.02183 2.21246 A30 1.51892 0.00002 0.00000 0.00640 0.00604 1.52495 A31 1.43653 0.00001 0.00000 0.00061 0.00061 1.43715 A32 2.07829 0.00015 0.00000 -0.00131 -0.00119 2.07710 A33 2.06812 0.00013 0.00000 0.01417 0.01376 2.08188 A34 1.98424 -0.00006 0.00000 -0.00408 -0.00407 1.98017 D1 3.10718 0.00014 0.00000 -0.02979 -0.02931 3.07787 D2 0.30384 0.00081 0.00000 0.01626 0.01655 0.32039 D3 -0.60459 -0.00042 0.00000 -0.07154 -0.07133 -0.67592 D4 2.87525 0.00024 0.00000 -0.02548 -0.02547 2.84978 D5 1.22259 -0.00094 0.00000 -0.06433 -0.06389 1.15869 D6 -1.58075 -0.00027 0.00000 -0.01827 -0.01803 -1.59879 D7 1.15351 0.00016 0.00000 0.01467 0.01497 1.16848 D8 -0.99661 0.00006 0.00000 0.02255 0.02257 -0.97404 D9 -3.01526 0.00010 0.00000 0.02416 0.02418 -2.99108 D10 -0.96607 0.00037 0.00000 0.01240 0.01311 -0.95297 D11 -3.11620 0.00028 0.00000 0.02027 0.02071 -3.09548 D12 1.14834 0.00032 0.00000 0.02189 0.02232 1.17066 D13 -3.13252 0.00095 0.00000 0.02790 0.02778 -3.10473 D14 0.58625 0.00081 0.00000 0.08270 0.08239 0.66864 D15 -1.22592 0.00089 0.00000 0.06761 0.06700 -1.15892 D16 -1.21964 0.00089 0.00000 0.09030 0.09074 -1.12890 D17 -0.32980 0.00029 0.00000 -0.01737 -0.01720 -0.34700 D18 -2.89422 0.00015 0.00000 0.03743 0.03741 -2.85681 D19 1.57680 0.00022 0.00000 0.02234 0.02202 1.59882 D20 1.58308 0.00023 0.00000 0.04503 0.04576 1.62884 D21 -1.13389 -0.00016 0.00000 -0.03637 -0.03676 -1.17064 D22 0.97248 0.00021 0.00000 -0.01865 -0.01925 0.95323 D23 1.01300 -0.00027 0.00000 -0.03673 -0.03650 0.97650 D24 3.11937 0.00010 0.00000 -0.01900 -0.01899 3.10037 D25 3.03728 -0.00030 0.00000 -0.04139 -0.04152 2.99576 D26 -1.13954 0.00007 0.00000 -0.02367 -0.02401 -1.16355 D27 0.79806 0.00024 0.00000 0.02116 0.02102 0.81908 D28 -1.40874 0.00004 0.00000 -0.00884 -0.00900 -1.41775 D29 2.30564 -0.00069 0.00000 -0.00692 -0.00696 2.29868 D30 -1.19250 -0.00020 0.00000 -0.01212 -0.01220 -1.20470 D31 1.58642 -0.00007 0.00000 0.01801 0.01809 1.60451 D32 -3.12103 0.00045 0.00000 -0.01416 -0.01462 -3.13564 D33 -0.34210 0.00058 0.00000 0.01597 0.01567 -0.32643 D34 0.61926 -0.00012 0.00000 -0.00533 -0.00550 0.61376 D35 -2.88500 0.00002 0.00000 0.02480 0.02478 -2.86021 D36 1.19315 -0.00021 0.00000 0.00947 0.00969 1.20284 D37 1.17012 0.00009 0.00000 0.01261 0.01266 1.18278 D38 3.10852 -0.00012 0.00000 0.00099 0.00144 3.10996 D39 -0.63380 0.00027 0.00000 0.01525 0.01548 -0.61832 D40 -1.58613 -0.00033 0.00000 -0.01938 -0.01945 -1.60557 D41 -1.60916 -0.00003 0.00000 -0.01623 -0.01647 -1.62563 D42 0.32924 -0.00023 0.00000 -0.02785 -0.02769 0.30155 D43 2.87011 0.00016 0.00000 -0.01360 -0.01365 2.85646 Item Value Threshold Converged? Maximum Force 0.002516 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.131186 0.001800 NO RMS Displacement 0.026050 0.001200 NO Predicted change in Energy=-5.044675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415100 0.913389 -0.064103 2 1 0 -3.230508 0.405167 0.424734 3 1 0 -2.497428 1.983671 -0.027593 4 6 0 -1.145187 0.338430 -0.030703 5 6 0 -0.101479 0.952373 -0.726847 6 1 0 -1.059661 -0.706937 0.205900 7 1 0 0.865003 0.475070 -0.718156 8 1 0 -0.050991 2.025292 -0.734204 9 6 0 -0.641496 0.751437 -2.646183 10 1 0 0.140951 1.277790 -3.162804 11 1 0 -0.545106 -0.317930 -2.690957 12 6 0 -1.906238 1.319144 -2.628205 13 6 0 -2.969472 0.714066 -1.981352 14 1 0 -1.984345 2.370253 -2.849403 15 1 0 -3.925086 1.209868 -1.971345 16 1 0 -3.043794 -0.358067 -1.981843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078028 0.000000 3 H 1.074064 1.798244 0.000000 4 C 1.394407 2.135518 2.129644 0.000000 5 C 2.406988 3.378816 2.700574 1.396736 0.000000 6 H 2.129689 2.448926 3.059586 1.075215 2.131066 7 H 3.373275 4.252564 3.749493 2.128880 1.077953 8 H 2.697104 3.751969 2.546779 2.130184 1.074131 9 C 3.136723 4.031553 3.438008 2.695370 2.003957 10 H 4.033377 4.999864 4.157988 3.513775 2.469525 11 H 3.451577 4.176336 4.025225 2.804970 2.380798 12 C 2.645410 3.451012 2.748506 2.878892 2.647043 13 C 2.005717 2.439838 2.377372 2.697063 3.139419 14 H 3.172680 4.016773 2.894013 3.574572 3.171878 15 H 2.450618 2.621293 2.532814 3.500476 4.029274 16 H 2.385285 2.531601 3.098604 2.810118 3.456803 6 7 8 9 10 6 H 0.000000 7 H 2.440359 0.000000 8 H 3.060438 1.800692 0.000000 9 C 3.230494 2.462358 2.372144 0.000000 10 H 4.090083 2.672998 2.548274 1.075253 0.000000 11 H 2.967806 2.551314 3.092526 1.074635 1.799899 12 C 3.585227 3.469946 2.743688 1.386429 2.116244 13 C 3.232754 4.044253 3.433980 2.421335 3.374662 14 H 4.433849 4.031466 2.886334 2.113080 2.410100 15 H 4.077401 5.005534 4.147776 3.383420 4.237552 16 H 2.974006 4.191625 4.024161 2.728256 3.770053 11 12 13 14 15 11 H 0.000000 12 C 2.129936 0.000000 13 C 2.728754 1.383837 0.000000 14 H 3.053333 1.076968 2.113515 0.000000 15 H 3.778396 2.125831 1.076624 2.425687 0.000000 16 H 2.597671 2.127171 1.074706 3.052675 1.798669 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 -0.945042 1.215378 0.254964 2 1 0 -1.252376 2.146225 -0.193603 3 1 0 -0.787357 1.285247 1.315090 4 6 0 -1.432320 0.019735 -0.271694 5 6 0 -0.978148 -1.191382 0.255368 6 1 0 -1.845019 0.025114 -1.264538 7 1 0 -1.339447 -2.105442 -0.187282 8 1 0 -0.816802 -1.261362 1.315003 9 6 0 0.958767 -1.224260 -0.257590 10 1 0 1.304682 -2.131895 0.203616 11 1 0 0.804989 -1.309991 -1.317704 12 6 0 1.394877 -0.018619 0.270067 13 6 0 0.994283 1.196814 -0.256481 14 1 0 1.791793 -0.026762 1.271191 15 1 0 1.337703 2.105527 0.207658 16 1 0 0.847328 1.287335 -1.317237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5926527 4.0559958 2.4761866 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9502125555 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ad4812\pictures\Y3TransitionStructures\New folder\Allyl\chairapproximationc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 -0.000126 -0.002954 0.020554 Ang= -2.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618717285 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221854 -0.002382803 0.006136823 2 1 0.001136610 0.000509373 0.000106516 3 1 0.000147776 0.000196518 -0.000444264 4 6 -0.003107981 0.004514427 -0.008587761 5 6 0.001947301 -0.001936362 0.005300956 6 1 0.000007720 -0.000058017 -0.000070251 7 1 -0.000553782 0.000924548 -0.001565659 8 1 0.000273001 0.000126155 0.000369085 9 6 0.000771951 -0.003558678 0.001706634 10 1 0.001960222 0.000238031 0.001696333 11 1 -0.000797118 0.000105589 -0.000325398 12 6 -0.002318799 0.004470032 -0.006969668 13 6 -0.001194298 -0.003346350 0.001929792 14 1 -0.000068536 -0.000330586 0.000401666 15 1 0.000718446 0.000400236 0.000310108 16 1 0.000855633 0.000127885 0.000005089 ------------------------------------------------------------------- Cartesian Forces: Max 0.008587761 RMS 0.002517719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005211213 RMS 0.001237806 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06349 -0.00019 0.01105 0.01248 0.01426 Eigenvalues --- 0.01600 0.01861 0.02313 0.02577 0.02644 Eigenvalues --- 0.02890 0.03211 0.03539 0.03603 0.04610 Eigenvalues --- 0.05684 0.06535 0.06722 0.06997 0.07395 Eigenvalues --- 0.07646 0.08884 0.09641 0.11948 0.13348 Eigenvalues --- 0.13479 0.13882 0.17749 0.32022 0.34243 Eigenvalues --- 0.37205 0.37437 0.39075 0.39098 0.39734 Eigenvalues --- 0.39816 0.39899 0.39956 0.40421 0.43153 Eigenvalues --- 0.47332 0.53714 Eigenvectors required to have negative eigenvalues: R4 R10 D1 D2 D32 1 -0.47849 0.42655 0.25206 0.23592 0.23350 D33 R11 D29 R5 R3 1 0.19287 0.17277 -0.16215 -0.16071 0.14930 RFO step: Lambda0=2.363076593D-06 Lambda=-1.19456732D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.877 Iteration 1 RMS(Cart)= 0.06056729 RMS(Int)= 0.00335403 Iteration 2 RMS(Cart)= 0.00333757 RMS(Int)= 0.00124873 Iteration 3 RMS(Cart)= 0.00000445 RMS(Int)= 0.00124873 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00124873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03718 -0.00177 0.00000 -0.00876 -0.00845 2.02873 R2 2.02969 0.00017 0.00000 0.00186 0.00186 2.03155 R3 2.63505 -0.00317 0.00000 -0.02411 -0.02365 2.61139 R4 3.79026 0.00091 0.00000 -0.06309 -0.06165 3.72860 R5 4.61063 0.00096 0.00000 -0.00262 -0.00271 4.60792 R6 2.63945 -0.00284 0.00000 -0.00951 -0.00952 2.62993 R7 2.03186 0.00004 0.00000 0.00659 0.00659 2.03846 R8 2.03704 -0.00070 0.00000 0.00304 0.00398 2.04102 R9 2.02981 0.00014 0.00000 0.00309 0.00309 2.03290 R10 3.78693 0.00101 0.00000 -0.10381 -0.10681 3.68012 R11 4.66673 -0.00040 0.00000 -0.06015 -0.05992 4.60681 R12 5.05123 -0.00117 0.00000 0.14618 0.14665 5.19788 R13 2.03193 0.00188 0.00000 0.01732 0.01738 2.04931 R14 2.03077 -0.00016 0.00000 0.00064 0.00064 2.03141 R15 2.61997 0.00336 0.00000 0.03116 0.03066 2.65063 R16 2.61507 0.00333 0.00000 0.02113 0.02116 2.63623 R17 2.03517 -0.00040 0.00000 -0.00254 -0.00254 2.03264 R18 2.03452 -0.00045 0.00000 0.00035 0.00035 2.03487 R19 2.03090 -0.00019 0.00000 -0.00142 -0.00142 2.02948 A1 1.97837 0.00015 0.00000 -0.01670 -0.01695 1.96143 A2 2.07557 -0.00006 0.00000 -0.02836 -0.02788 2.04768 A3 2.07131 0.00028 0.00000 0.03345 0.03353 2.10484 A4 1.68136 0.00088 0.00000 0.01443 0.01493 1.69629 A5 1.80661 -0.00209 0.00000 -0.02770 -0.02822 1.77839 A6 2.07985 0.00521 0.00000 0.09472 0.09266 2.17251 A7 2.06985 -0.00241 0.00000 -0.03735 -0.03732 2.03254 A8 2.06871 -0.00232 0.00000 -0.03857 -0.03828 2.03043 A9 2.06159 0.00082 0.00000 -0.05624 -0.05653 2.00506 A10 2.06871 0.00011 0.00000 0.02524 0.02511 2.09383 A11 1.80485 -0.00190 0.00000 -0.00494 -0.00541 1.79944 A12 2.24326 -0.00126 0.00000 0.00001 -0.00454 2.23871 A13 1.98253 -0.00045 0.00000 -0.01786 -0.01916 1.96337 A14 1.77719 0.00018 0.00000 0.05559 0.05526 1.83245 A15 1.67726 0.00099 0.00000 0.03463 0.03340 1.71066 A16 1.42731 0.00063 0.00000 -0.02899 -0.02687 1.40044 A17 1.68657 0.00003 0.00000 0.01448 0.01239 1.69896 A18 1.76435 0.00126 0.00000 0.07207 0.07178 1.83613 A19 1.98431 0.00034 0.00000 -0.01040 -0.01247 1.97184 A20 2.05964 0.00064 0.00000 -0.05014 -0.05042 2.00921 A21 2.08269 -0.00091 0.00000 0.00169 -0.00061 2.08208 A22 1.17091 0.00090 0.00000 -0.06686 -0.06876 1.10215 A23 2.12693 -0.00424 0.00000 -0.01596 -0.01858 2.10835 A24 2.05233 0.00229 0.00000 0.00521 0.00625 2.05859 A25 2.05673 0.00162 0.00000 0.00048 0.00112 2.05785 A26 1.76298 0.00131 0.00000 0.04600 0.04569 1.80867 A27 1.76265 -0.00076 0.00000 -0.00056 -0.00035 1.76230 A28 1.68977 -0.00038 0.00000 -0.02000 -0.02011 1.66966 A29 2.21246 0.00072 0.00000 0.04013 0.03901 2.25147 A30 1.52495 -0.00014 0.00000 0.02406 0.02463 1.54958 A31 1.43715 -0.00012 0.00000 -0.03861 -0.03823 1.39892 A32 2.07710 -0.00034 0.00000 -0.02680 -0.02670 2.05041 A33 2.08188 -0.00047 0.00000 0.00940 0.00939 2.09127 A34 1.98017 0.00068 0.00000 0.00240 0.00217 1.98234 D1 3.07787 0.00043 0.00000 -0.00774 -0.00804 3.06983 D2 0.32039 -0.00042 0.00000 -0.05237 -0.05222 0.26817 D3 -0.67592 0.00113 0.00000 -0.03358 -0.03356 -0.70948 D4 2.84978 0.00029 0.00000 -0.07821 -0.07774 2.77204 D5 1.15869 0.00099 0.00000 -0.02038 -0.02070 1.13799 D6 -1.59879 0.00014 0.00000 -0.06502 -0.06489 -1.66367 D7 1.16848 -0.00002 0.00000 0.05317 0.05336 1.22183 D8 -0.97404 0.00015 0.00000 0.06591 0.06570 -0.90834 D9 -2.99108 -0.00029 0.00000 0.06899 0.06889 -2.92219 D10 -0.95297 -0.00004 0.00000 0.02018 0.02058 -0.93239 D11 -3.09548 0.00013 0.00000 0.03292 0.03293 -3.06255 D12 1.17066 -0.00031 0.00000 0.03599 0.03612 1.20678 D13 -3.10473 -0.00015 0.00000 0.01394 0.01607 -3.08866 D14 0.66864 -0.00078 0.00000 0.10095 0.10063 0.76927 D15 -1.15892 -0.00082 0.00000 0.05255 0.05333 -1.10559 D16 -1.12890 -0.00087 0.00000 0.11999 0.12029 -1.00860 D17 -0.34700 0.00067 0.00000 0.05879 0.06037 -0.28663 D18 -2.85681 0.00004 0.00000 0.14580 0.14494 -2.71188 D19 1.59882 0.00000 0.00000 0.09740 0.09763 1.69645 D20 1.62884 -0.00005 0.00000 0.16484 0.16460 1.79343 D21 -1.17064 0.00011 0.00000 -0.12631 -0.12659 -1.29723 D22 0.95323 -0.00051 0.00000 -0.10159 -0.10178 0.85145 D23 0.97650 0.00033 0.00000 -0.16707 -0.16830 0.80820 D24 3.10037 -0.00029 0.00000 -0.14235 -0.14349 2.95689 D25 2.99576 0.00017 0.00000 -0.16371 -0.16378 2.83198 D26 -1.16355 -0.00045 0.00000 -0.13899 -0.13896 -1.30251 D27 0.81908 0.00010 0.00000 0.09704 0.09365 0.91272 D28 -1.41775 0.00033 0.00000 0.01300 0.01080 -1.40695 D29 2.29868 0.00053 0.00000 0.10849 0.10279 2.40147 D30 -1.20470 0.00042 0.00000 0.10483 0.10613 -1.09857 D31 1.60451 -0.00034 0.00000 0.07009 0.07058 1.67508 D32 -3.13564 0.00119 0.00000 0.06171 0.06408 -3.07156 D33 -0.32643 0.00043 0.00000 0.02697 0.02852 -0.29791 D34 0.61376 0.00094 0.00000 0.16809 0.16770 0.78146 D35 -2.86021 0.00019 0.00000 0.13335 0.13214 -2.72807 D36 1.20284 -0.00013 0.00000 -0.07478 -0.07461 1.12823 D37 1.18278 -0.00039 0.00000 -0.10064 -0.10139 1.08139 D38 3.10996 -0.00032 0.00000 -0.05603 -0.05670 3.05326 D39 -0.61832 -0.00034 0.00000 -0.08299 -0.08317 -0.70149 D40 -1.60557 0.00051 0.00000 -0.04080 -0.04000 -1.64557 D41 -1.62563 0.00024 0.00000 -0.06667 -0.06679 -1.69242 D42 0.30155 0.00031 0.00000 -0.02206 -0.02210 0.27945 D43 2.85646 0.00029 0.00000 -0.04902 -0.04856 2.80790 Item Value Threshold Converged? Maximum Force 0.005211 0.000450 NO RMS Force 0.001238 0.000300 NO Maximum Displacement 0.279578 0.001800 NO RMS Displacement 0.059878 0.001200 NO Predicted change in Energy=-7.215328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.438908 0.923246 -0.069996 2 1 0 -3.205875 0.376538 0.445170 3 1 0 -2.584198 1.986779 -0.010689 4 6 0 -1.165751 0.385957 -0.066577 5 6 0 -0.081629 0.924359 -0.753330 6 1 0 -1.081927 -0.649584 0.223649 7 1 0 0.830502 0.350062 -0.684560 8 1 0 0.096955 1.984918 -0.728897 9 6 0 -0.626174 0.783632 -2.617779 10 1 0 0.125035 1.363807 -3.142290 11 1 0 -0.485768 -0.277001 -2.722242 12 6 0 -1.924848 1.311721 -2.662528 13 6 0 -2.966549 0.706864 -1.958874 14 1 0 -2.040130 2.343308 -2.944501 15 1 0 -3.922435 1.202628 -1.962745 16 1 0 -3.038234 -0.364218 -1.926876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073557 0.000000 3 H 1.075048 1.785263 0.000000 4 C 1.381891 2.103350 2.139567 0.000000 5 C 2.454325 3.390785 2.818351 1.391699 0.000000 6 H 2.097956 2.369209 3.043377 1.078704 2.105322 7 H 3.375688 4.191579 3.846183 2.090028 1.080060 8 H 2.826996 3.856684 2.775682 2.142375 1.075767 9 C 3.129967 4.025201 3.475390 2.637787 1.947435 10 H 4.025778 4.993950 4.187477 3.475965 2.437818 11 H 3.505676 4.225944 4.108605 2.820364 2.341626 12 C 2.671403 3.489038 2.814728 2.858712 2.681892 13 C 1.973091 2.438406 2.362160 2.631852 3.134231 14 H 3.230848 4.088645 3.005058 3.588623 3.263491 15 H 2.421034 2.644606 2.493249 3.444084 4.036324 16 H 2.337681 2.490668 3.066774 2.744024 3.432077 6 7 8 9 10 6 H 0.000000 7 H 2.341265 0.000000 8 H 3.039360 1.792431 0.000000 9 C 3.214893 2.459111 2.352420 0.000000 10 H 4.103663 2.750601 2.492195 1.084449 0.000000 11 H 3.028614 2.505579 3.070712 1.074974 1.800492 12 C 3.589882 3.525493 2.877467 1.402653 2.105921 13 C 3.186716 4.021043 3.539961 2.432571 3.374898 14 H 4.462369 4.161838 3.099110 2.130401 2.384635 15 H 4.034786 4.995102 4.276665 3.386733 4.218923 16 H 2.921186 4.125611 4.096707 2.759156 3.803889 11 12 13 14 15 11 H 0.000000 12 C 2.144425 0.000000 13 C 2.775788 1.395034 0.000000 14 H 3.054745 1.075626 2.123125 0.000000 15 H 3.817961 2.119422 1.076808 2.409993 0.000000 16 H 2.674940 2.142332 1.073955 3.059815 1.799473 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 -0.917789 1.249449 0.263941 2 1 0 -1.259091 2.147394 -0.215361 3 1 0 -0.756798 1.384035 1.318312 4 6 0 -1.392611 0.048321 -0.227442 5 6 0 -0.987199 -1.203594 0.225521 6 1 0 -1.858852 0.077508 -1.199744 7 1 0 -1.420456 -2.040168 -0.302648 8 1 0 -0.891690 -1.388116 1.281033 9 6 0 0.905764 -1.246045 -0.229880 10 1 0 1.266041 -2.132490 0.280461 11 1 0 0.789139 -1.389704 -1.288809 12 6 0 1.425619 -0.032923 0.245008 13 6 0 0.980726 1.185047 -0.269521 14 1 0 1.892960 -0.029554 1.213797 15 1 0 1.353459 2.084565 0.190320 16 1 0 0.798227 1.285000 -1.323126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5435177 4.1418470 2.4694820 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1534511370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ad4812\pictures\Y3TransitionStructures\New folder\Allyl\chairapproximationc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000068 -0.004047 0.007581 Ang= 0.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724595. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615973852 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002481715 0.008858013 0.007103712 2 1 -0.002612674 -0.001762903 -0.000083823 3 1 0.002305639 0.000343547 -0.002929187 4 6 -0.001230780 -0.011462375 0.009185828 5 6 0.003389125 0.006255574 0.000317634 6 1 -0.000827088 0.000125140 -0.002556112 7 1 -0.000019291 0.002360389 -0.005091589 8 1 -0.002889671 0.000374711 -0.001097994 9 6 0.002949765 0.003234164 -0.007800589 10 1 0.000064228 -0.005038232 0.003857515 11 1 -0.001204908 -0.000304119 0.001057272 12 6 -0.003266429 -0.003974931 0.008825464 13 6 0.000311934 0.002005215 -0.012030398 14 1 0.000581801 0.000456665 0.001985924 15 1 -0.000967706 -0.001429008 0.000046743 16 1 0.000934340 -0.000041849 -0.000790399 ------------------------------------------------------------------- Cartesian Forces: Max 0.012030398 RMS 0.004234248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006929955 RMS 0.001955545 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06279 0.00742 0.01100 0.01258 0.01426 Eigenvalues --- 0.01693 0.01871 0.02285 0.02584 0.02598 Eigenvalues --- 0.02865 0.03188 0.03571 0.03722 0.04582 Eigenvalues --- 0.05531 0.06518 0.06585 0.06957 0.07382 Eigenvalues --- 0.07571 0.08835 0.09644 0.12004 0.13146 Eigenvalues --- 0.13555 0.13958 0.18406 0.31975 0.34376 Eigenvalues --- 0.36737 0.37205 0.39071 0.39075 0.39731 Eigenvalues --- 0.39814 0.39896 0.39951 0.40422 0.43244 Eigenvalues --- 0.47346 0.53699 Eigenvectors required to have negative eigenvalues: R4 R10 D1 D2 D32 1 0.46974 -0.44910 -0.25006 -0.24032 -0.21676 D33 R11 D29 R5 R15 1 -0.18108 -0.18080 0.17035 0.15729 0.15401 RFO step: Lambda0=3.440013750D-04 Lambda=-5.07709413D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04041464 RMS(Int)= 0.00171318 Iteration 2 RMS(Cart)= 0.00162419 RMS(Int)= 0.00084075 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00084075 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02873 0.00269 0.00000 0.00507 0.00510 2.03382 R2 2.03155 -0.00013 0.00000 -0.00125 -0.00125 2.03030 R3 2.61139 0.00273 0.00000 0.01428 0.01437 2.62577 R4 3.72860 0.00550 0.00000 0.05613 0.05672 3.78532 R5 4.60792 0.00064 0.00000 0.01153 0.01186 4.61978 R6 2.62993 0.00675 0.00000 0.00095 0.00079 2.63072 R7 2.03846 -0.00087 0.00000 -0.00465 -0.00465 2.03380 R8 2.04102 0.00022 0.00000 -0.00583 -0.00515 2.03587 R9 2.03290 -0.00014 0.00000 -0.00214 -0.00214 2.03076 R10 3.68012 0.00184 0.00000 0.10126 0.09914 3.77926 R11 4.60681 0.00040 0.00000 0.03024 0.03059 4.63740 R12 5.19788 -0.00375 0.00000 -0.15293 -0.15274 5.04514 R13 2.04931 -0.00294 0.00000 -0.01294 -0.01281 2.03650 R14 2.03141 0.00004 0.00000 -0.00060 -0.00060 2.03081 R15 2.65063 -0.00088 0.00000 -0.02034 -0.02043 2.63020 R16 2.63623 -0.00686 0.00000 -0.01054 -0.01039 2.62585 R17 2.03264 -0.00014 0.00000 0.00063 0.00063 2.03327 R18 2.03487 0.00020 0.00000 -0.00095 -0.00095 2.03392 R19 2.02948 -0.00004 0.00000 0.00056 0.00056 2.03004 A1 1.96143 0.00092 0.00000 0.01763 0.01734 1.97877 A2 2.04768 0.00102 0.00000 0.02135 0.02165 2.06933 A3 2.10484 -0.00021 0.00000 -0.02170 -0.02162 2.08322 A4 1.69629 -0.00149 0.00000 -0.01079 -0.01047 1.68582 A5 1.77839 0.00208 0.00000 0.00651 0.00543 1.78382 A6 2.17251 -0.00693 0.00000 -0.05491 -0.05595 2.11656 A7 2.03254 0.00346 0.00000 0.02501 0.02530 2.05783 A8 2.03043 0.00303 0.00000 0.02586 0.02636 2.05679 A9 2.00506 0.00104 0.00000 0.05098 0.04994 2.05501 A10 2.09383 -0.00090 0.00000 -0.01211 -0.01245 2.08138 A11 1.79944 0.00145 0.00000 -0.01003 -0.01063 1.78881 A12 2.23871 0.00078 0.00000 -0.00378 -0.00702 2.23169 A13 1.96337 0.00083 0.00000 0.01810 0.01681 1.98018 A14 1.83245 -0.00207 0.00000 -0.05840 -0.05765 1.77480 A15 1.71066 -0.00099 0.00000 -0.01896 -0.01982 1.69083 A16 1.40044 0.00020 0.00000 0.01958 0.02111 1.42155 A17 1.69896 0.00050 0.00000 -0.00385 -0.00502 1.69394 A18 1.83613 -0.00152 0.00000 -0.04179 -0.04213 1.79400 A19 1.97184 -0.00091 0.00000 0.00767 0.00651 1.97835 A20 2.00921 0.00119 0.00000 0.04679 0.04595 2.05517 A21 2.08208 0.00014 0.00000 -0.00172 -0.00247 2.07961 A22 1.10215 0.00090 0.00000 0.06675 0.06581 1.16797 A23 2.10835 0.00567 0.00000 0.00387 0.00292 2.11127 A24 2.05859 -0.00287 0.00000 0.00001 0.00048 2.05907 A25 2.05785 -0.00248 0.00000 0.00112 0.00129 2.05914 A26 1.80867 -0.00241 0.00000 -0.02485 -0.02515 1.78352 A27 1.76230 0.00105 0.00000 -0.00083 -0.00069 1.76161 A28 1.66966 0.00093 0.00000 0.01777 0.01764 1.68729 A29 2.25147 -0.00138 0.00000 -0.02033 -0.02126 2.23021 A30 1.54958 -0.00015 0.00000 -0.02023 -0.01985 1.52973 A31 1.39892 0.00089 0.00000 0.03351 0.03382 1.43274 A32 2.05041 0.00033 0.00000 0.01722 0.01729 2.06770 A33 2.09127 0.00046 0.00000 -0.01296 -0.01277 2.07850 A34 1.98234 -0.00046 0.00000 0.00073 0.00064 1.98298 D1 3.06983 -0.00241 0.00000 0.02008 0.01941 3.08925 D2 0.26817 -0.00163 0.00000 0.02777 0.02765 0.29582 D3 -0.70948 0.00083 0.00000 0.05584 0.05574 -0.65374 D4 2.77204 0.00160 0.00000 0.06354 0.06398 2.83602 D5 1.13799 0.00032 0.00000 0.03863 0.03838 1.17637 D6 -1.66367 0.00110 0.00000 0.04632 0.04662 -1.61706 D7 1.22183 -0.00150 0.00000 -0.04819 -0.04820 1.17363 D8 -0.90834 -0.00137 0.00000 -0.05728 -0.05741 -0.96574 D9 -2.92219 -0.00134 0.00000 -0.06252 -0.06262 -2.98481 D10 -0.93239 -0.00138 0.00000 -0.02341 -0.02333 -0.95572 D11 -3.06255 -0.00125 0.00000 -0.03250 -0.03254 -3.09509 D12 1.20678 -0.00123 0.00000 -0.03774 -0.03775 1.16903 D13 -3.08866 0.00072 0.00000 -0.00404 -0.00211 -3.09078 D14 0.76927 -0.00101 0.00000 -0.09180 -0.09198 0.67730 D15 -1.10559 -0.00039 0.00000 -0.05654 -0.05577 -1.16136 D16 -1.00860 -0.00107 0.00000 -0.10671 -0.10634 -1.11494 D17 -0.28663 0.00002 0.00000 -0.01185 -0.01052 -0.29715 D18 -2.71188 -0.00171 0.00000 -0.09961 -0.10038 -2.81226 D19 1.69645 -0.00109 0.00000 -0.06435 -0.06418 1.63227 D20 1.79343 -0.00177 0.00000 -0.11452 -0.11475 1.67869 D21 -1.29723 0.00036 0.00000 0.08888 0.08884 -1.20839 D22 0.85145 0.00022 0.00000 0.07160 0.07125 0.92270 D23 0.80820 0.00129 0.00000 0.11646 0.11602 0.92422 D24 2.95689 0.00115 0.00000 0.09917 0.09843 3.05532 D25 2.83198 0.00123 0.00000 0.11220 0.11237 2.94436 D26 -1.30251 0.00109 0.00000 0.09491 0.09478 -1.20773 D27 0.91272 -0.00069 0.00000 -0.05450 -0.05657 0.85615 D28 -1.40695 -0.00036 0.00000 0.00266 0.00127 -1.40568 D29 2.40147 -0.00095 0.00000 -0.06431 -0.06804 2.33343 D30 -1.09857 -0.00100 0.00000 -0.06728 -0.06622 -1.16479 D31 1.67508 -0.00062 0.00000 -0.05191 -0.05144 1.62364 D32 -3.07156 -0.00109 0.00000 -0.02411 -0.02259 -3.09415 D33 -0.29791 -0.00071 0.00000 -0.00874 -0.00781 -0.30572 D34 0.78146 -0.00134 0.00000 -0.10109 -0.10119 0.68028 D35 -2.72807 -0.00096 0.00000 -0.08572 -0.08641 -2.81448 D36 1.12823 0.00019 0.00000 0.04889 0.04875 1.17698 D37 1.08139 0.00119 0.00000 0.07103 0.07059 1.15198 D38 3.05326 0.00006 0.00000 0.03964 0.03915 3.09241 D39 -0.70149 0.00046 0.00000 0.04874 0.04853 -0.65295 D40 -1.64557 -0.00010 0.00000 0.03375 0.03413 -1.61144 D41 -1.69242 0.00089 0.00000 0.05590 0.05598 -1.63644 D42 0.27945 -0.00024 0.00000 0.02450 0.02454 0.30399 D43 2.80790 0.00016 0.00000 0.03360 0.03392 2.84182 Item Value Threshold Converged? Maximum Force 0.006930 0.000450 NO RMS Force 0.001956 0.000300 NO Maximum Displacement 0.177871 0.001800 NO RMS Displacement 0.040710 0.001200 NO Predicted change in Energy=-2.978014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.422382 0.922039 -0.058301 2 1 0 -3.223475 0.402230 0.438055 3 1 0 -2.520349 1.991299 -0.020895 4 6 0 -1.154644 0.353320 -0.048395 5 6 0 -0.091661 0.945560 -0.724640 6 1 0 -1.072738 -0.690378 0.201167 7 1 0 0.855083 0.431465 -0.719097 8 1 0 0.002830 2.016018 -0.719709 9 6 0 -0.640947 0.762445 -2.638890 10 1 0 0.145187 1.302099 -3.141026 11 1 0 -0.534561 -0.304874 -2.705224 12 6 0 -1.916853 1.318511 -2.647850 13 6 0 -2.967555 0.708098 -1.973879 14 1 0 -2.010565 2.362965 -2.888737 15 1 0 -3.926655 1.196497 -1.968922 16 1 0 -3.030652 -0.364276 -1.966721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076253 0.000000 3 H 1.074389 1.797265 0.000000 4 C 1.389496 2.125814 2.132810 0.000000 5 C 2.424215 3.384571 2.736302 1.392116 0.000000 6 H 2.118667 2.423959 3.055532 1.076241 2.120359 7 H 3.379214 4.239633 3.783399 2.120130 1.077334 8 H 2.741515 3.788638 2.618279 2.134239 1.074632 9 C 3.139812 4.033212 3.449077 2.672439 1.999900 10 H 4.029895 4.996746 4.161165 3.486274 2.454005 11 H 3.474965 4.196481 4.052330 2.806503 2.383791 12 C 2.668054 3.474139 2.778082 2.875712 2.677527 13 C 2.003103 2.444683 2.379231 2.668333 3.144479 14 H 3.202690 4.047614 2.936414 3.583129 3.220954 15 H 2.447169 2.630372 2.530654 3.476120 4.039602 16 H 2.380476 2.531336 3.097641 2.777467 3.449073 6 7 8 9 10 6 H 0.000000 7 H 2.412864 0.000000 8 H 3.054414 1.799206 0.000000 9 C 3.219171 2.456270 2.380998 0.000000 10 H 4.077201 2.669775 2.528383 1.077670 0.000000 11 H 2.980832 2.533379 3.101225 1.074657 1.798428 12 C 3.586790 3.491499 2.808812 1.391843 2.120260 13 C 3.205759 4.032811 3.479481 2.420392 3.377016 14 H 4.444089 4.080437 2.979733 2.121306 2.415854 15 H 4.051472 5.001235 4.203926 3.381292 4.238499 16 H 2.939304 4.157969 4.052512 2.726170 3.773825 11 12 13 14 15 11 H 0.000000 12 C 2.132933 0.000000 13 C 2.735039 1.389538 0.000000 14 H 3.054444 1.075961 2.119288 0.000000 15 H 3.781872 2.124884 1.076304 2.424481 0.000000 16 H 2.603725 2.129850 1.074253 3.054265 1.799678 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 -0.934814 1.234200 0.261184 2 1 0 -1.243461 2.157572 -0.197556 3 1 0 -0.773904 1.317281 1.320201 4 6 0 -1.412175 0.039496 -0.263704 5 6 0 -1.001250 -1.189057 0.245986 6 1 0 -1.834430 0.057256 -1.253493 7 1 0 -1.369940 -2.080012 -0.234549 8 1 0 -0.867166 -1.299301 1.306506 9 6 0 0.936511 -1.235380 -0.246495 10 1 0 1.258171 -2.146617 0.230531 11 1 0 0.800616 -1.335202 -1.307842 12 6 0 1.413451 -0.032346 0.265817 13 6 0 0.998156 1.184179 -0.261833 14 1 0 1.831189 -0.036260 1.257367 15 1 0 1.356650 2.090585 0.194610 16 1 0 0.843001 1.268142 -1.321500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5748441 4.0624136 2.4687788 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7987779549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ad4812\pictures\Y3TransitionStructures\New folder\Allyl\chairapproximationc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000032 0.003981 -0.001559 Ang= -0.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724608. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618985484 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000883535 0.000953775 0.002395109 2 1 -0.000038994 -0.000088306 0.000122766 3 1 0.000776534 0.000076659 -0.000726939 4 6 -0.000665931 -0.000892799 0.000623179 5 6 0.000313264 0.000275820 0.001186737 6 1 -0.000399620 -0.000152287 -0.001192458 7 1 -0.000080345 0.000912198 -0.001103855 8 1 -0.001085272 0.000005123 -0.000588561 9 6 0.000832963 -0.000004250 -0.002491292 10 1 0.000409323 -0.000943291 0.001062616 11 1 -0.000549238 -0.000068811 0.001308810 12 6 -0.000678221 0.000560229 0.000866789 13 6 -0.000313671 -0.000526913 -0.003139751 14 1 0.000283272 0.000239716 0.000948913 15 1 -0.000199236 -0.000258569 0.000300867 16 1 0.000511637 -0.000088293 0.000427070 ------------------------------------------------------------------- Cartesian Forces: Max 0.003139751 RMS 0.000930265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001098842 RMS 0.000341662 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06217 0.00746 0.01125 0.01240 0.01431 Eigenvalues --- 0.01538 0.01877 0.02321 0.02523 0.02606 Eigenvalues --- 0.02873 0.03233 0.03597 0.03875 0.04613 Eigenvalues --- 0.05671 0.06530 0.06691 0.07007 0.07437 Eigenvalues --- 0.07662 0.08880 0.09662 0.11996 0.13313 Eigenvalues --- 0.13612 0.13878 0.18730 0.32018 0.34667 Eigenvalues --- 0.37168 0.37452 0.39076 0.39095 0.39734 Eigenvalues --- 0.39816 0.39899 0.39956 0.40423 0.43375 Eigenvalues --- 0.47347 0.53727 Eigenvectors required to have negative eigenvalues: R4 R10 D1 D2 D32 1 0.47092 -0.44080 -0.24784 -0.24539 -0.21795 R11 D33 D29 R5 R15 1 -0.18616 -0.18393 0.17693 0.16148 0.15178 RFO step: Lambda0=1.514908800D-05 Lambda=-7.75408555D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02285978 RMS(Int)= 0.00054203 Iteration 2 RMS(Cart)= 0.00046845 RMS(Int)= 0.00025895 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00025895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03382 -0.00001 0.00000 -0.00125 -0.00130 2.03252 R2 2.03030 -0.00002 0.00000 -0.00043 -0.00043 2.02988 R3 2.62577 -0.00098 0.00000 -0.00308 -0.00304 2.62273 R4 3.78532 0.00110 0.00000 0.03154 0.03166 3.81698 R5 4.61978 0.00030 0.00000 0.03182 0.03199 4.65177 R6 2.63072 0.00000 0.00000 -0.00660 -0.00668 2.62404 R7 2.03380 -0.00016 0.00000 -0.00086 -0.00086 2.03294 R8 2.03587 -0.00016 0.00000 -0.00295 -0.00286 2.03301 R9 2.03076 -0.00009 0.00000 -0.00112 -0.00112 2.02964 R10 3.77926 0.00021 0.00000 0.03535 0.03467 3.81394 R11 4.63740 0.00004 0.00000 0.00402 0.00396 4.64135 R12 5.04514 -0.00101 0.00000 -0.06842 -0.06813 4.97701 R13 2.03650 -0.00029 0.00000 -0.00335 -0.00330 2.03321 R14 2.03081 -0.00007 0.00000 -0.00117 -0.00117 2.02964 R15 2.63020 0.00020 0.00000 -0.00392 -0.00395 2.62625 R16 2.62585 -0.00058 0.00000 -0.00013 -0.00005 2.62579 R17 2.03327 0.00000 0.00000 -0.00032 -0.00032 2.03295 R18 2.03392 0.00006 0.00000 -0.00019 -0.00019 2.03373 R19 2.03004 0.00006 0.00000 0.00014 0.00014 2.03019 A1 1.97877 0.00031 0.00000 0.00822 0.00816 1.98692 A2 2.06933 0.00003 0.00000 0.00475 0.00489 2.07422 A3 2.08322 -0.00011 0.00000 -0.01077 -0.01074 2.07248 A4 1.68582 -0.00012 0.00000 0.00225 0.00224 1.68807 A5 1.78382 0.00012 0.00000 -0.00810 -0.00840 1.77542 A6 2.11656 -0.00046 0.00000 -0.01475 -0.01512 2.10144 A7 2.05783 0.00026 0.00000 0.00593 0.00606 2.06389 A8 2.05679 0.00016 0.00000 0.00655 0.00670 2.06350 A9 2.05501 0.00028 0.00000 0.02027 0.02018 2.07518 A10 2.08138 -0.00025 0.00000 -0.00682 -0.00694 2.07443 A11 1.78881 0.00026 0.00000 -0.01078 -0.01099 1.77782 A12 2.23169 0.00020 0.00000 -0.00801 -0.00905 2.22264 A13 1.98018 0.00021 0.00000 0.00824 0.00803 1.98821 A14 1.77480 -0.00038 0.00000 -0.01417 -0.01416 1.76064 A15 1.69083 -0.00032 0.00000 -0.01205 -0.01228 1.67855 A16 1.42155 -0.00004 0.00000 0.01186 0.01231 1.43386 A17 1.69394 -0.00033 0.00000 -0.02271 -0.02300 1.67094 A18 1.79400 -0.00029 0.00000 -0.01740 -0.01758 1.77642 A19 1.97835 0.00003 0.00000 0.01046 0.00985 1.98820 A20 2.05517 0.00034 0.00000 0.02521 0.02497 2.08013 A21 2.07961 -0.00001 0.00000 -0.00231 -0.00299 2.07662 A22 1.16797 0.00020 0.00000 0.03427 0.03387 1.20183 A23 2.11127 0.00021 0.00000 -0.01052 -0.01082 2.10045 A24 2.05907 -0.00016 0.00000 0.00507 0.00524 2.06431 A25 2.05914 -0.00006 0.00000 0.00492 0.00499 2.06412 A26 1.78352 -0.00034 0.00000 -0.00665 -0.00682 1.77670 A27 1.76161 -0.00004 0.00000 -0.01099 -0.01090 1.75071 A28 1.68729 -0.00012 0.00000 -0.01154 -0.01150 1.67579 A29 2.23021 -0.00033 0.00000 -0.01019 -0.01040 2.21981 A30 1.52973 -0.00012 0.00000 -0.01512 -0.01499 1.51474 A31 1.43274 -0.00005 0.00000 -0.00261 -0.00257 1.43017 A32 2.06770 0.00010 0.00000 0.01288 0.01281 2.08050 A33 2.07850 0.00018 0.00000 0.00025 0.00014 2.07864 A34 1.98298 0.00001 0.00000 0.00335 0.00314 1.98612 D1 3.08925 -0.00020 0.00000 0.02210 0.02186 3.11111 D2 0.29582 -0.00012 0.00000 0.02798 0.02792 0.32373 D3 -0.65374 0.00032 0.00000 0.02882 0.02873 -0.62501 D4 2.83602 0.00041 0.00000 0.03469 0.03478 2.87080 D5 1.17637 0.00021 0.00000 0.02234 0.02222 1.19859 D6 -1.61706 0.00030 0.00000 0.02821 0.02827 -1.58878 D7 1.17363 -0.00045 0.00000 -0.02117 -0.02121 1.15242 D8 -0.96574 -0.00042 0.00000 -0.02855 -0.02856 -0.99431 D9 -2.98481 -0.00039 0.00000 -0.02647 -0.02650 -3.01131 D10 -0.95572 -0.00033 0.00000 -0.00831 -0.00833 -0.96405 D11 -3.09509 -0.00030 0.00000 -0.01569 -0.01569 -3.11078 D12 1.16903 -0.00027 0.00000 -0.01361 -0.01362 1.15541 D13 -3.09078 -0.00013 0.00000 -0.02196 -0.02142 -3.11219 D14 0.67730 -0.00061 0.00000 -0.06137 -0.06141 0.61589 D15 -1.16136 -0.00030 0.00000 -0.03728 -0.03717 -1.19853 D16 -1.11494 -0.00047 0.00000 -0.06653 -0.06635 -1.18129 D17 -0.29715 -0.00019 0.00000 -0.02795 -0.02760 -0.32474 D18 -2.81226 -0.00068 0.00000 -0.06736 -0.06759 -2.87985 D19 1.63227 -0.00037 0.00000 -0.04327 -0.04334 1.58892 D20 1.67869 -0.00053 0.00000 -0.07252 -0.07253 1.60616 D21 -1.20839 0.00025 0.00000 0.05406 0.05405 -1.15435 D22 0.92270 0.00005 0.00000 0.03873 0.03873 0.96143 D23 0.92422 0.00051 0.00000 0.06654 0.06649 0.99071 D24 3.05532 0.00030 0.00000 0.05121 0.05117 3.10648 D25 2.94436 0.00055 0.00000 0.06839 0.06830 3.01266 D26 -1.20773 0.00034 0.00000 0.05306 0.05298 -1.15475 D27 0.85615 -0.00028 0.00000 -0.03863 -0.03913 0.81702 D28 -1.40568 0.00028 0.00000 0.01643 0.01632 -1.38936 D29 2.33343 -0.00027 0.00000 -0.03442 -0.03548 2.29794 D30 -1.16479 -0.00014 0.00000 -0.03197 -0.03171 -1.19650 D31 1.62364 -0.00017 0.00000 -0.03256 -0.03248 1.59117 D32 -3.09415 -0.00011 0.00000 -0.01251 -0.01200 -3.10615 D33 -0.30572 -0.00014 0.00000 -0.01309 -0.01277 -0.31849 D34 0.68028 -0.00072 0.00000 -0.07157 -0.07156 0.60871 D35 -2.81448 -0.00075 0.00000 -0.07215 -0.07233 -2.88681 D36 1.17698 0.00009 0.00000 0.02107 0.02101 1.19799 D37 1.15198 0.00023 0.00000 0.02774 0.02762 1.17960 D38 3.09241 -0.00014 0.00000 0.00884 0.00863 3.10103 D39 -0.65295 0.00038 0.00000 0.03906 0.03905 -0.61390 D40 -1.61144 0.00014 0.00000 0.02162 0.02173 -1.58971 D41 -1.63644 0.00028 0.00000 0.02829 0.02834 -1.60810 D42 0.30399 -0.00009 0.00000 0.00939 0.00934 0.31333 D43 2.84182 0.00043 0.00000 0.03961 0.03977 2.88158 Item Value Threshold Converged? Maximum Force 0.001099 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.098003 0.001800 NO RMS Displacement 0.022952 0.001200 NO Predicted change in Energy=-4.123736D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.416085 0.919329 -0.053179 2 1 0 -3.220735 0.406881 0.443585 3 1 0 -2.494085 1.989983 -0.015170 4 6 0 -1.154115 0.341695 -0.054620 5 6 0 -0.100243 0.957259 -0.716886 6 1 0 -1.074807 -0.709109 0.161803 7 1 0 0.861215 0.474651 -0.725591 8 1 0 -0.049030 2.030045 -0.725082 9 6 0 -0.647271 0.751299 -2.648638 10 1 0 0.162463 1.261873 -3.139822 11 1 0 -0.563897 -0.319281 -2.670292 12 6 0 -1.911541 1.328384 -2.648614 13 6 0 -2.965113 0.710836 -1.985774 14 1 0 -1.992265 2.378843 -2.866205 15 1 0 -3.927312 1.192485 -1.965660 16 1 0 -3.017114 -0.362156 -1.972919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075565 0.000000 3 H 1.074164 1.801301 0.000000 4 C 1.387887 2.126823 2.124601 0.000000 5 C 2.409371 3.374475 2.699889 1.388583 0.000000 6 H 2.120625 2.435127 3.054630 1.075786 2.121002 7 H 3.374992 4.246632 3.749529 2.128247 1.075820 8 H 2.699646 3.749687 2.546345 2.126325 1.074039 9 C 3.145369 4.037720 3.446768 2.674621 2.018248 10 H 4.036534 5.001784 4.165434 3.478301 2.456099 11 H 3.437155 4.157202 4.013476 2.761700 2.379144 12 C 2.675477 3.482076 2.777066 2.876814 2.673969 13 C 2.019858 2.461609 2.396114 2.673076 3.142974 14 H 3.197330 4.043820 2.920862 3.571762 3.196908 15 H 2.452755 2.630758 2.548441 3.473693 4.032521 16 H 2.385129 2.544086 3.104657 2.765148 3.438984 6 7 8 9 10 6 H 0.000000 7 H 2.436583 0.000000 8 H 3.056426 1.802164 0.000000 9 C 3.195959 2.459710 2.386032 0.000000 10 H 4.039347 2.633720 2.542791 1.075926 0.000000 11 H 2.904092 2.538333 3.093260 1.074040 1.802250 12 C 3.570706 3.480669 2.767897 1.389750 2.132417 13 C 3.193993 4.035423 3.439941 2.411103 3.378935 14 H 4.421087 4.043578 2.912427 2.122556 2.442405 15 H 4.034718 4.998305 4.157116 3.379316 4.255553 16 H 2.906883 4.159028 4.011140 2.704170 3.756174 11 12 13 14 15 11 H 0.000000 12 C 2.128712 0.000000 13 C 2.701027 1.389510 0.000000 14 H 3.059165 1.075791 2.122225 0.000000 15 H 3.754265 2.132658 1.076205 2.441891 0.000000 16 H 2.550773 2.129973 1.074329 3.059633 1.801506 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 -0.994987 1.189383 0.258305 2 1 0 -1.339819 2.102417 -0.193691 3 1 0 -0.845039 1.259920 1.319610 4 6 0 -1.409764 -0.021578 -0.278131 5 6 0 -0.955651 -1.219666 0.257152 6 1 0 -1.799550 -0.027533 -1.280801 7 1 0 -1.270998 -2.143658 -0.194715 8 1 0 -0.794760 -1.285927 1.317002 9 6 0 0.995731 -1.190660 -0.257232 10 1 0 1.333636 -2.107126 0.193906 11 1 0 0.828811 -1.262137 -1.315812 12 6 0 1.412370 0.022162 0.278381 13 6 0 0.957324 1.220137 -0.258765 14 1 0 1.803582 0.029184 1.280494 15 1 0 1.261837 2.147821 0.193883 16 1 0 0.792163 1.288372 -1.318128 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5961220 4.0402206 2.4765169 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9008839673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ad4812\pictures\Y3TransitionStructures\New folder\Allyl\chairapproximationc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 0.000030 0.001447 -0.020872 Ang= 2.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619272289 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000304505 0.000336302 0.000915040 2 1 -0.000685354 -0.000103127 -0.000366177 3 1 -0.000277808 0.000060362 -0.000254117 4 6 0.000785669 -0.000122013 0.000265616 5 6 0.000545405 0.000454297 0.000267863 6 1 0.000092369 -0.000000241 0.000231128 7 1 0.000193796 0.000063634 -0.000536239 8 1 0.000322384 0.000094838 0.000586015 9 6 -0.000103953 -0.000118999 0.000933501 10 1 -0.000110717 0.000044514 -0.000016866 11 1 -0.000369299 -0.000016111 -0.001304841 12 6 -0.000008110 -0.001275015 -0.000262984 13 6 -0.000286150 0.000498424 0.001149629 14 1 -0.000058029 -0.000130325 -0.000246982 15 1 0.000229536 0.000015592 -0.000459904 16 1 0.000034764 0.000197867 -0.000900679 ------------------------------------------------------------------- Cartesian Forces: Max 0.001304841 RMS 0.000483544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001426653 RMS 0.000319481 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06257 0.00839 0.01028 0.01182 0.01410 Eigenvalues --- 0.01461 0.01876 0.02333 0.02470 0.02564 Eigenvalues --- 0.02879 0.03239 0.03552 0.04241 0.04632 Eigenvalues --- 0.05747 0.06561 0.06747 0.07043 0.07473 Eigenvalues --- 0.07723 0.08892 0.09661 0.11898 0.13374 Eigenvalues --- 0.13607 0.13843 0.19029 0.32068 0.34807 Eigenvalues --- 0.37257 0.37554 0.39078 0.39102 0.39735 Eigenvalues --- 0.39817 0.39901 0.39958 0.40424 0.43421 Eigenvalues --- 0.47351 0.53762 Eigenvectors required to have negative eigenvalues: R4 R10 D1 D2 R11 1 -0.47212 0.43772 0.24031 0.24007 0.20774 D32 R5 D29 D33 R3 1 0.20676 -0.17848 -0.17478 0.16833 0.15084 RFO step: Lambda0=3.735334020D-07 Lambda=-1.33739922D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00617153 RMS(Int)= 0.00004338 Iteration 2 RMS(Cart)= 0.00003646 RMS(Int)= 0.00001841 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03252 0.00049 0.00000 0.00158 0.00158 2.03411 R2 2.02988 0.00007 0.00000 0.00027 0.00027 2.03014 R3 2.62273 0.00143 0.00000 0.00321 0.00321 2.62594 R4 3.81698 0.00060 0.00000 0.00688 0.00688 3.82385 R5 4.65177 -0.00012 0.00000 -0.00503 -0.00503 4.64673 R6 2.62404 0.00068 0.00000 0.00152 0.00152 2.62556 R7 2.03294 0.00005 0.00000 0.00004 0.00004 2.03298 R8 2.03301 0.00022 0.00000 0.00067 0.00067 2.03368 R9 2.02964 0.00011 0.00000 0.00039 0.00039 2.03003 R10 3.81394 0.00069 0.00000 0.00362 0.00363 3.81757 R11 4.64135 0.00012 0.00000 -0.00764 -0.00765 4.63370 R12 4.97701 -0.00007 0.00000 -0.01927 -0.01927 4.95774 R13 2.03321 0.00004 0.00000 -0.00070 -0.00070 2.03251 R14 2.02964 0.00001 0.00000 0.00029 0.00029 2.02993 R15 2.62625 -0.00036 0.00000 -0.00215 -0.00215 2.62409 R16 2.62579 -0.00049 0.00000 -0.00167 -0.00167 2.62412 R17 2.03295 -0.00007 0.00000 0.00007 0.00007 2.03302 R18 2.03373 -0.00021 0.00000 -0.00069 -0.00069 2.03304 R19 2.03019 -0.00021 0.00000 -0.00035 -0.00035 2.02984 A1 1.98692 -0.00016 0.00000 -0.00081 -0.00087 1.98606 A2 2.07422 0.00055 0.00000 0.00542 0.00538 2.07960 A3 2.07248 0.00002 0.00000 0.00305 0.00303 2.07550 A4 1.68807 -0.00016 0.00000 -0.00674 -0.00675 1.68132 A5 1.77542 -0.00003 0.00000 0.00023 0.00023 1.77565 A6 2.10144 -0.00012 0.00000 0.00046 0.00045 2.10190 A7 2.06389 0.00000 0.00000 -0.00022 -0.00022 2.06368 A8 2.06350 0.00006 0.00000 0.00022 0.00022 2.06372 A9 2.07518 0.00030 0.00000 0.00379 0.00378 2.07896 A10 2.07443 -0.00005 0.00000 -0.00059 -0.00060 2.07383 A11 1.77782 -0.00034 0.00000 -0.00067 -0.00066 1.77716 A12 2.22264 -0.00032 0.00000 0.00039 0.00037 2.22302 A13 1.98821 -0.00019 0.00000 -0.00197 -0.00195 1.98625 A14 1.76064 -0.00015 0.00000 -0.00935 -0.00934 1.75130 A15 1.67855 0.00037 0.00000 0.00775 0.00775 1.68630 A16 1.43386 0.00028 0.00000 0.00315 0.00316 1.43702 A17 1.67094 0.00066 0.00000 0.01736 0.01736 1.68830 A18 1.77642 0.00024 0.00000 0.00202 0.00202 1.77844 A19 1.98820 0.00001 0.00000 -0.00055 -0.00056 1.98764 A20 2.08013 -0.00007 0.00000 -0.00296 -0.00296 2.07717 A21 2.07662 -0.00026 0.00000 -0.00336 -0.00344 2.07318 A22 1.20183 0.00028 0.00000 0.00295 0.00293 1.20477 A23 2.10045 0.00050 0.00000 0.00269 0.00268 2.10313 A24 2.06431 -0.00021 0.00000 -0.00147 -0.00147 2.06284 A25 2.06412 -0.00027 0.00000 -0.00196 -0.00195 2.06217 A26 1.77670 -0.00004 0.00000 -0.00173 -0.00172 1.77498 A27 1.75071 0.00025 0.00000 0.00602 0.00601 1.75672 A28 1.67579 0.00044 0.00000 0.01166 0.01166 1.68745 A29 2.21981 0.00014 0.00000 -0.00012 -0.00012 2.21969 A30 1.51474 0.00008 0.00000 0.00483 0.00484 1.51958 A31 1.43017 0.00046 0.00000 0.01204 0.01204 1.44222 A32 2.08050 -0.00004 0.00000 -0.00422 -0.00424 2.07626 A33 2.07864 -0.00042 0.00000 -0.00573 -0.00575 2.07289 A34 1.98612 0.00011 0.00000 0.00159 0.00150 1.98762 D1 3.11111 -0.00053 0.00000 -0.00660 -0.00661 3.10450 D2 0.32373 -0.00037 0.00000 -0.00809 -0.00810 0.31563 D3 -0.62501 0.00016 0.00000 0.00686 0.00687 -0.61814 D4 2.87080 0.00032 0.00000 0.00537 0.00538 2.87618 D5 1.19859 -0.00004 0.00000 0.00003 0.00002 1.19861 D6 -1.58878 0.00012 0.00000 -0.00146 -0.00147 -1.59025 D7 1.15242 0.00024 0.00000 0.00159 0.00157 1.15399 D8 -0.99431 0.00021 0.00000 0.00455 0.00456 -0.98975 D9 -3.01131 -0.00007 0.00000 -0.00127 -0.00130 -3.01260 D10 -0.96405 0.00028 0.00000 0.00043 0.00043 -0.96362 D11 -3.11078 0.00024 0.00000 0.00339 0.00342 -3.10736 D12 1.15541 -0.00004 0.00000 -0.00242 -0.00244 1.15297 D13 -3.11219 0.00043 0.00000 0.01244 0.01245 -3.09975 D14 0.61589 0.00037 0.00000 0.01085 0.01085 0.62673 D15 -1.19853 0.00015 0.00000 0.00222 0.00221 -1.19632 D16 -1.18129 0.00024 0.00000 0.00650 0.00650 -1.17479 D17 -0.32474 0.00025 0.00000 0.01385 0.01385 -0.31089 D18 -2.87985 0.00020 0.00000 0.01225 0.01225 -2.86760 D19 1.58892 -0.00002 0.00000 0.00362 0.00361 1.59254 D20 1.60616 0.00007 0.00000 0.00791 0.00790 1.61407 D21 -1.15435 -0.00006 0.00000 -0.00524 -0.00527 -1.15962 D22 0.96143 -0.00007 0.00000 -0.00298 -0.00296 0.95847 D23 0.99071 0.00009 0.00000 -0.00487 -0.00488 0.98582 D24 3.10648 0.00008 0.00000 -0.00261 -0.00257 3.10391 D25 3.01266 -0.00003 0.00000 -0.00685 -0.00689 3.00577 D26 -1.15475 -0.00004 0.00000 -0.00459 -0.00458 -1.15933 D27 0.81702 0.00016 0.00000 0.00988 0.00988 0.82690 D28 -1.38936 -0.00057 0.00000 -0.01261 -0.01262 -1.40198 D29 2.29794 0.00007 0.00000 0.00073 0.00074 2.29868 D30 -1.19650 -0.00019 0.00000 0.00008 0.00009 -1.19641 D31 1.59117 -0.00020 0.00000 -0.00266 -0.00265 1.58852 D32 -3.10615 0.00007 0.00000 0.00777 0.00777 -3.09838 D33 -0.31849 0.00005 0.00000 0.00503 0.00503 -0.31345 D34 0.60871 0.00066 0.00000 0.02090 0.02088 0.62960 D35 -2.88681 0.00064 0.00000 0.01816 0.01815 -2.86866 D36 1.19799 -0.00001 0.00000 -0.00032 -0.00032 1.19766 D37 1.17960 0.00003 0.00000 0.00111 0.00110 1.18070 D38 3.10103 0.00025 0.00000 0.00411 0.00410 3.10513 D39 -0.61390 -0.00036 0.00000 -0.01118 -0.01117 -0.62507 D40 -1.58971 -0.00001 0.00000 0.00232 0.00232 -1.58739 D41 -1.60810 0.00003 0.00000 0.00375 0.00374 -1.60436 D42 0.31333 0.00025 0.00000 0.00675 0.00674 0.32007 D43 2.88158 -0.00036 0.00000 -0.00854 -0.00852 2.87306 Item Value Threshold Converged? Maximum Force 0.001427 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.030925 0.001800 NO RMS Displacement 0.006167 0.001200 NO Predicted change in Energy=-6.696551D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415059 0.921655 -0.048976 2 1 0 -3.224965 0.411166 0.443056 3 1 0 -2.496372 1.992486 -0.019969 4 6 0 -1.151453 0.343510 -0.049734 5 6 0 -0.097044 0.957555 -0.714234 6 1 0 -1.071955 -0.706499 0.170536 7 1 0 0.863179 0.472035 -0.734104 8 1 0 -0.040594 2.030312 -0.716177 9 6 0 -0.648470 0.749927 -2.646567 10 1 0 0.159337 1.267178 -3.133108 11 1 0 -0.566357 -0.320374 -2.686657 12 6 0 -1.912861 1.323998 -2.646710 13 6 0 -2.966519 0.708287 -1.984152 14 1 0 -1.993972 2.374693 -2.863187 15 1 0 -3.927581 1.191646 -1.971521 16 1 0 -3.019249 -0.364558 -1.981561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076402 0.000000 3 H 1.074305 1.801613 0.000000 4 C 1.389587 2.132339 2.128101 0.000000 5 C 2.411856 3.379608 2.703676 1.389385 0.000000 6 H 2.122027 2.441084 3.057740 1.075805 2.121873 7 H 3.379113 4.254683 3.756108 2.131578 1.076175 8 H 2.704137 3.755752 2.552838 2.126842 1.074244 9 C 3.146077 4.037183 3.443503 2.676137 2.020171 10 H 4.032216 4.997520 4.155779 3.475418 2.452051 11 H 3.452201 4.171144 4.023121 2.781446 2.396624 12 C 2.676248 3.478725 2.772568 2.878434 2.676927 13 C 2.023497 2.458945 2.393370 2.677592 3.147811 14 H 3.195061 4.037576 2.912453 3.570863 3.197596 15 H 2.461055 2.633058 2.549168 3.481305 4.038389 16 H 2.398807 2.553984 3.110772 2.778844 3.448678 6 7 8 9 10 6 H 0.000000 7 H 2.439685 0.000000 8 H 3.056158 1.801487 0.000000 9 C 3.199466 2.453533 2.394850 0.000000 10 H 4.040489 2.623522 2.542421 1.075557 0.000000 11 H 2.927161 2.546359 3.112064 1.074194 1.801741 12 C 3.573082 3.477111 2.780508 1.388611 2.129276 13 C 3.199011 4.035471 3.452035 2.411199 3.376897 14 H 4.421237 4.039359 2.923002 2.120652 2.436429 15 H 4.043013 5.000042 4.169882 3.376887 4.249457 16 H 2.922396 4.162846 4.026038 2.702758 3.753935 11 12 13 14 15 11 H 0.000000 12 C 2.125706 0.000000 13 C 2.704152 1.388625 0.000000 14 H 3.054936 1.075827 2.120250 0.000000 15 H 3.754391 2.128965 1.075841 2.435880 0.000000 16 H 2.552605 2.125497 1.074144 3.054825 1.801926 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 -0.963856 1.216899 0.258343 2 1 0 -1.275204 2.142866 -0.193640 3 1 0 -0.805687 1.283906 1.318826 4 6 0 -1.412139 0.016668 -0.279655 5 6 0 -0.991823 -1.194793 0.255216 6 1 0 -1.802490 0.022476 -1.282126 7 1 0 -1.321223 -2.111559 -0.202155 8 1 0 -0.843472 -1.268652 1.316600 9 6 0 0.962697 -1.216727 -0.255139 10 1 0 1.270475 -2.139232 0.204296 11 1 0 0.814865 -1.287687 -1.316743 12 6 0 1.411439 -0.015930 0.278675 13 6 0 0.992493 1.194286 -0.258113 14 1 0 1.798767 -0.019117 1.282353 15 1 0 1.328654 2.109819 0.196011 16 1 0 0.842452 1.264768 -1.319388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916176 4.0322197 2.4722857 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7623462103 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ad4812\pictures\Y3TransitionStructures\New folder\Allyl\chairapproximationc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.000020 0.000970 0.013867 Ang= -1.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619309897 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087467 -0.000593721 -0.000051509 2 1 0.000403093 -0.000000072 -0.000100498 3 1 0.000113492 -0.000073293 0.000081990 4 6 -0.000651717 0.000355179 0.000397358 5 6 0.000026488 -0.000427251 -0.000562166 6 1 -0.000061949 0.000003092 -0.000047795 7 1 -0.000157467 0.000021434 0.000364174 8 1 -0.000049507 0.000027319 -0.000255382 9 6 0.000579536 0.000048536 0.000249908 10 1 0.000152337 -0.000013953 -0.000472333 11 1 0.000276032 -0.000070751 0.000335394 12 6 -0.000455255 0.000724846 0.000015067 13 6 -0.000058006 0.000054193 -0.000619575 14 1 0.000014768 0.000056147 -0.000062273 15 1 -0.000123046 -0.000015177 0.000265842 16 1 -0.000096267 -0.000096529 0.000461799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724846 RMS 0.000298953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850142 RMS 0.000182381 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06310 0.00691 0.01080 0.01229 0.01406 Eigenvalues --- 0.01502 0.01882 0.02284 0.02456 0.02556 Eigenvalues --- 0.02868 0.03252 0.03571 0.04528 0.05001 Eigenvalues --- 0.05787 0.06673 0.06787 0.07066 0.07478 Eigenvalues --- 0.07948 0.08884 0.09661 0.12028 0.13360 Eigenvalues --- 0.13668 0.13851 0.19110 0.32306 0.35043 Eigenvalues --- 0.37289 0.37642 0.39077 0.39109 0.39735 Eigenvalues --- 0.39820 0.39905 0.39962 0.40426 0.43706 Eigenvalues --- 0.47393 0.53797 Eigenvectors required to have negative eigenvalues: R4 R10 D2 D1 R11 1 0.47989 -0.43012 -0.24225 -0.23564 -0.23191 R5 D32 D29 R12 D33 1 0.18650 -0.18423 0.17046 -0.15701 -0.15065 RFO step: Lambda0=2.223915393D-06 Lambda=-2.66720754D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00263345 RMS(Int)= 0.00000628 Iteration 2 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03411 -0.00038 0.00000 -0.00075 -0.00075 2.03336 R2 2.03014 -0.00008 0.00000 -0.00013 -0.00013 2.03001 R3 2.62594 -0.00072 0.00000 -0.00070 -0.00070 2.62524 R4 3.82385 -0.00011 0.00000 -0.00709 -0.00709 3.81676 R5 4.64673 0.00001 0.00000 -0.00328 -0.00327 4.64346 R6 2.62556 0.00020 0.00000 0.00015 0.00015 2.62570 R7 2.03298 -0.00002 0.00000 0.00005 0.00005 2.03303 R8 2.03368 -0.00020 0.00000 -0.00030 -0.00030 2.03337 R9 2.03003 0.00003 0.00000 0.00006 0.00006 2.03009 R10 3.81757 -0.00037 0.00000 -0.00144 -0.00144 3.81613 R11 4.63370 0.00012 0.00000 0.00866 0.00865 4.64236 R12 4.95774 0.00012 0.00000 0.01472 0.01472 4.97246 R13 2.03251 0.00011 0.00000 0.00092 0.00092 2.03343 R14 2.02993 0.00008 0.00000 0.00014 0.00014 2.03008 R15 2.62409 0.00085 0.00000 0.00162 0.00162 2.62572 R16 2.62412 0.00044 0.00000 0.00126 0.00126 2.62538 R17 2.03302 0.00007 0.00000 0.00004 0.00004 2.03305 R18 2.03304 0.00011 0.00000 0.00031 0.00031 2.03336 R19 2.02984 0.00010 0.00000 0.00015 0.00015 2.02999 A1 1.98606 0.00009 0.00000 0.00001 0.00001 1.98606 A2 2.07960 -0.00018 0.00000 -0.00220 -0.00221 2.07740 A3 2.07550 -0.00004 0.00000 -0.00085 -0.00085 2.07465 A4 1.68132 -0.00007 0.00000 0.00170 0.00170 1.68302 A5 1.77565 0.00010 0.00000 0.00169 0.00169 1.77734 A6 2.10190 0.00017 0.00000 0.00063 0.00063 2.10252 A7 2.06368 -0.00007 0.00000 -0.00044 -0.00043 2.06324 A8 2.06372 -0.00009 0.00000 -0.00063 -0.00063 2.06309 A9 2.07896 -0.00013 0.00000 -0.00188 -0.00189 2.07708 A10 2.07383 0.00002 0.00000 0.00068 0.00068 2.07451 A11 1.77716 0.00021 0.00000 0.00075 0.00075 1.77791 A12 2.22302 0.00020 0.00000 -0.00038 -0.00038 2.22263 A13 1.98625 0.00006 0.00000 -0.00011 -0.00011 1.98615 A14 1.75130 0.00007 0.00000 0.00398 0.00398 1.75528 A15 1.68630 -0.00018 0.00000 -0.00236 -0.00236 1.68394 A16 1.43702 -0.00014 0.00000 -0.00084 -0.00084 1.43618 A17 1.68830 -0.00022 0.00000 -0.00405 -0.00404 1.68426 A18 1.77844 -0.00015 0.00000 -0.00048 -0.00048 1.77795 A19 1.98764 -0.00013 0.00000 -0.00168 -0.00168 1.98596 A20 2.07717 0.00007 0.00000 -0.00018 -0.00018 2.07699 A21 2.07318 0.00013 0.00000 0.00115 0.00115 2.07433 A22 1.20477 -0.00022 0.00000 -0.00414 -0.00414 1.20063 A23 2.10313 -0.00026 0.00000 -0.00048 -0.00048 2.10265 A24 2.06284 0.00005 0.00000 0.00013 0.00013 2.06297 A25 2.06217 0.00020 0.00000 0.00094 0.00093 2.06311 A26 1.77498 0.00007 0.00000 0.00229 0.00229 1.77726 A27 1.75672 -0.00011 0.00000 -0.00138 -0.00138 1.75534 A28 1.68745 -0.00028 0.00000 -0.00446 -0.00446 1.68299 A29 2.21969 -0.00004 0.00000 0.00220 0.00220 2.22188 A30 1.51958 -0.00004 0.00000 -0.00061 -0.00061 1.51897 A31 1.44222 -0.00027 0.00000 -0.00577 -0.00577 1.43644 A32 2.07626 0.00007 0.00000 0.00104 0.00104 2.07730 A33 2.07289 0.00019 0.00000 0.00199 0.00199 2.07488 A34 1.98762 -0.00008 0.00000 -0.00120 -0.00121 1.98642 D1 3.10450 0.00006 0.00000 -0.00001 -0.00001 3.10448 D2 0.31563 0.00007 0.00000 0.00149 0.00149 0.31712 D3 -0.61814 -0.00014 0.00000 -0.00564 -0.00564 -0.62378 D4 2.87618 -0.00014 0.00000 -0.00414 -0.00414 2.87205 D5 1.19861 -0.00018 0.00000 -0.00285 -0.00286 1.19576 D6 -1.59025 -0.00017 0.00000 -0.00135 -0.00135 -1.59160 D7 1.15399 -0.00007 0.00000 0.00231 0.00231 1.15631 D8 -0.98975 -0.00012 0.00000 0.00088 0.00088 -0.98886 D9 -3.01260 0.00006 0.00000 0.00362 0.00361 -3.00899 D10 -0.96362 -0.00003 0.00000 0.00224 0.00224 -0.96138 D11 -3.10736 -0.00009 0.00000 0.00081 0.00081 -3.10655 D12 1.15297 0.00010 0.00000 0.00355 0.00354 1.15651 D13 -3.09975 -0.00017 0.00000 -0.00296 -0.00296 -3.10271 D14 0.62673 -0.00009 0.00000 -0.00051 -0.00051 0.62622 D15 -1.19632 0.00000 0.00000 0.00160 0.00160 -1.19472 D16 -1.17479 -0.00005 0.00000 0.00038 0.00038 -1.17441 D17 -0.31089 -0.00017 0.00000 -0.00442 -0.00442 -0.31532 D18 -2.86760 -0.00009 0.00000 -0.00198 -0.00198 -2.86958 D19 1.59254 -0.00001 0.00000 0.00014 0.00014 1.59267 D20 1.61407 -0.00005 0.00000 -0.00108 -0.00108 1.61298 D21 -1.15962 -0.00004 0.00000 0.00059 0.00059 -1.15903 D22 0.95847 -0.00001 0.00000 0.00039 0.00039 0.95886 D23 0.98582 -0.00008 0.00000 0.00028 0.00028 0.98611 D24 3.10391 -0.00005 0.00000 0.00008 0.00009 3.10399 D25 3.00577 -0.00006 0.00000 0.00042 0.00042 3.00619 D26 -1.15933 -0.00003 0.00000 0.00023 0.00022 -1.15911 D27 0.82690 -0.00014 0.00000 -0.00402 -0.00402 0.82288 D28 -1.40198 0.00013 0.00000 0.00089 0.00090 -1.40108 D29 2.29868 -0.00003 0.00000 0.00176 0.00177 2.30045 D30 -1.19641 0.00009 0.00000 0.00185 0.00185 -1.19456 D31 1.58852 0.00011 0.00000 0.00386 0.00386 1.59238 D32 -3.09838 -0.00013 0.00000 -0.00472 -0.00472 -3.10310 D33 -0.31345 -0.00011 0.00000 -0.00270 -0.00271 -0.31616 D34 0.62960 -0.00022 0.00000 -0.00288 -0.00288 0.62672 D35 -2.86866 -0.00019 0.00000 -0.00087 -0.00087 -2.86953 D36 1.19766 -0.00010 0.00000 -0.00213 -0.00213 1.19553 D37 1.18070 -0.00013 0.00000 -0.00391 -0.00391 1.17679 D38 3.10513 -0.00016 0.00000 -0.00187 -0.00187 3.10326 D39 -0.62507 0.00013 0.00000 0.00107 0.00107 -0.62400 D40 -1.58739 -0.00009 0.00000 -0.00399 -0.00399 -1.59138 D41 -1.60436 -0.00012 0.00000 -0.00576 -0.00576 -1.61012 D42 0.32007 -0.00015 0.00000 -0.00372 -0.00372 0.31635 D43 2.87306 0.00014 0.00000 -0.00079 -0.00078 2.87228 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.010116 0.001800 NO RMS Displacement 0.002634 0.001200 NO Predicted change in Energy=-1.223411D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.416255 0.919716 -0.050997 2 1 0 -3.223973 0.407120 0.441578 3 1 0 -2.498177 1.990313 -0.017928 4 6 0 -1.152213 0.343421 -0.050401 5 6 0 -0.097670 0.957520 -0.714803 6 1 0 -1.072026 -0.706583 0.169769 7 1 0 0.862778 0.472624 -0.729779 8 1 0 -0.041753 2.030333 -0.718864 9 6 0 -0.647303 0.750540 -2.646922 10 1 0 0.159866 1.265068 -3.138462 11 1 0 -0.564494 -0.319928 -2.682927 12 6 0 -1.912215 1.325536 -2.647384 13 6 0 -2.966023 0.710366 -1.983169 14 1 0 -1.993248 2.375598 -2.867036 15 1 0 -3.927173 1.193858 -1.968465 16 1 0 -3.020056 -0.362483 -1.977274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076008 0.000000 3 H 1.074236 1.801229 0.000000 4 C 1.389215 2.130326 2.127188 0.000000 5 C 2.412032 3.378450 2.704575 1.389463 0.000000 6 H 2.121446 2.438255 3.056531 1.075831 2.121573 7 H 3.378267 4.251811 3.755813 2.130360 1.076016 8 H 2.705139 3.756058 2.554787 2.127355 1.074278 9 C 3.145892 4.036830 3.445922 2.676303 2.019411 10 H 4.035852 5.000312 4.162800 3.479526 2.456631 11 H 3.448592 4.167008 4.022258 2.777703 2.392344 12 C 2.675812 3.479350 2.774764 2.878623 2.676355 13 C 2.019743 2.457213 2.391509 2.675845 3.145995 14 H 3.198219 4.041846 2.919044 3.573586 3.199417 15 H 2.456565 2.630922 2.545774 3.478881 4.036411 16 H 2.391475 2.546510 3.105969 2.774883 3.446241 6 7 8 9 10 6 H 0.000000 7 H 2.437864 0.000000 8 H 3.056443 1.801320 0.000000 9 C 3.199585 2.456221 2.392063 0.000000 10 H 4.043434 2.631313 2.545728 1.076045 0.000000 11 H 2.923177 2.545591 3.107174 1.074270 1.801228 12 C 3.573762 3.479261 2.777509 1.389469 2.130337 13 C 3.198454 4.035743 3.448498 2.412186 3.378398 14 H 4.423876 4.043027 2.922701 2.121516 2.437796 15 H 4.041730 4.999815 4.166255 3.378517 4.251805 16 H 2.919421 4.162937 4.022369 2.705033 3.756219 11 12 13 14 15 11 H 0.000000 12 C 2.127244 0.000000 13 C 2.705274 1.389290 0.000000 14 H 3.056321 1.075846 2.121441 0.000000 15 H 3.756276 2.130334 1.076007 2.438033 0.000000 16 H 2.555296 2.127385 1.074225 3.056648 1.801426 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 -0.977040 1.205444 0.257426 2 1 0 -1.302054 2.125545 -0.195975 3 1 0 -0.821856 1.276086 1.318044 4 6 0 -1.412211 -0.000352 -0.277924 5 6 0 -0.976105 -1.206588 0.256317 6 1 0 -1.804202 -0.000074 -1.279800 7 1 0 -1.299318 -2.126264 -0.199248 8 1 0 -0.823085 -1.278700 1.317193 9 6 0 0.977174 -1.205743 -0.256247 10 1 0 1.301651 -2.125063 0.199206 11 1 0 0.824554 -1.278046 -1.317160 12 6 0 1.412257 0.000948 0.277816 13 6 0 0.975963 1.206443 -0.257492 14 1 0 1.803996 0.001624 1.279806 15 1 0 1.299410 2.126741 0.196626 16 1 0 0.820680 1.277247 -1.318073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910955 4.0356617 2.4726698 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7823780491 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ad4812\pictures\Y3TransitionStructures\New folder\Allyl\chairapproximationc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000006 -0.000533 -0.006150 Ang= 0.71 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321916 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030592 0.000006224 0.000201946 2 1 -0.000000386 -0.000058275 -0.000068180 3 1 0.000024201 0.000006719 0.000027966 4 6 0.000041005 0.000122779 0.000048217 5 6 0.000024417 -0.000072417 -0.000066898 6 1 -0.000013594 0.000000103 -0.000004216 7 1 -0.000011457 -0.000012458 0.000026979 8 1 -0.000026171 -0.000016283 -0.000031736 9 6 0.000012395 0.000039376 -0.000047335 10 1 -0.000025848 0.000020869 0.000028684 11 1 0.000007073 0.000000259 0.000073275 12 6 -0.000040611 -0.000111853 -0.000004984 13 6 -0.000017384 0.000070487 -0.000134010 14 1 -0.000016019 -0.000008881 0.000004786 15 1 0.000016580 0.000016629 0.000000808 16 1 -0.000004793 -0.000003279 -0.000055302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201946 RMS 0.000053325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135143 RMS 0.000026065 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06054 0.00828 0.01028 0.01132 0.01396 Eigenvalues --- 0.01462 0.01926 0.02289 0.02485 0.02560 Eigenvalues --- 0.02996 0.03254 0.03620 0.04506 0.04955 Eigenvalues --- 0.05830 0.06658 0.06788 0.07078 0.07474 Eigenvalues --- 0.08029 0.08862 0.09635 0.12057 0.13354 Eigenvalues --- 0.13692 0.13849 0.19146 0.32368 0.35143 Eigenvalues --- 0.37285 0.37625 0.39077 0.39110 0.39737 Eigenvalues --- 0.39822 0.39907 0.39963 0.40426 0.43803 Eigenvalues --- 0.47425 0.53874 Eigenvectors required to have negative eigenvalues: R4 R10 D2 D1 R11 1 0.46873 -0.43669 -0.24492 -0.23813 -0.21157 D32 D29 R5 D33 R3 1 -0.19929 0.17858 0.17554 -0.16017 -0.14888 RFO step: Lambda0=2.114876159D-07 Lambda=-1.00120237D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062646 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R2 2.03001 0.00001 0.00000 0.00003 0.00003 2.03004 R3 2.62524 -0.00002 0.00000 0.00019 0.00019 2.62542 R4 3.81676 0.00014 0.00000 -0.00003 -0.00003 3.81674 R5 4.64346 0.00002 0.00000 -0.00113 -0.00113 4.64233 R6 2.62570 -0.00003 0.00000 -0.00022 -0.00022 2.62549 R7 2.03303 0.00000 0.00000 0.00002 0.00002 2.03305 R8 2.03337 -0.00001 0.00000 0.00009 0.00009 2.03347 R9 2.03009 -0.00002 0.00000 -0.00004 -0.00004 2.03005 R10 3.81613 0.00001 0.00000 0.00108 0.00108 3.81721 R11 4.64236 -0.00002 0.00000 0.00073 0.00073 4.64309 R12 4.97246 0.00001 0.00000 0.00248 0.00248 4.97494 R13 2.03343 -0.00001 0.00000 0.00000 0.00000 2.03343 R14 2.03008 0.00000 0.00000 -0.00003 -0.00003 2.03005 R15 2.62572 0.00000 0.00000 -0.00026 -0.00026 2.62545 R16 2.62538 -0.00009 0.00000 -0.00005 -0.00005 2.62532 R17 2.03305 -0.00001 0.00000 0.00000 0.00000 2.03305 R18 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R19 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 A1 1.98606 0.00003 0.00000 0.00026 0.00026 1.98632 A2 2.07740 0.00002 0.00000 -0.00021 -0.00021 2.07719 A3 2.07465 -0.00002 0.00000 -0.00031 -0.00031 2.07434 A4 1.68302 0.00002 0.00000 0.00103 0.00103 1.68405 A5 1.77734 -0.00001 0.00000 0.00013 0.00013 1.77747 A6 2.10252 0.00001 0.00000 0.00044 0.00044 2.10297 A7 2.06324 -0.00001 0.00000 -0.00028 -0.00028 2.06296 A8 2.06309 -0.00001 0.00000 -0.00028 -0.00028 2.06281 A9 2.07708 0.00000 0.00000 -0.00039 -0.00039 2.07669 A10 2.07451 -0.00001 0.00000 0.00022 0.00022 2.07472 A11 1.77791 0.00000 0.00000 -0.00030 -0.00030 1.77761 A12 2.22263 0.00000 0.00000 -0.00037 -0.00037 2.22227 A13 1.98615 0.00001 0.00000 0.00021 0.00021 1.98635 A14 1.75528 0.00001 0.00000 0.00070 0.00070 1.75598 A15 1.68394 -0.00001 0.00000 -0.00043 -0.00043 1.68351 A16 1.43618 -0.00002 0.00000 -0.00053 -0.00053 1.43565 A17 1.68426 -0.00003 0.00000 -0.00117 -0.00117 1.68309 A18 1.77795 0.00002 0.00000 -0.00018 -0.00018 1.77778 A19 1.98596 0.00003 0.00000 0.00062 0.00062 1.98659 A20 2.07699 -0.00001 0.00000 -0.00031 -0.00032 2.07668 A21 2.07433 0.00000 0.00000 0.00054 0.00054 2.07487 A22 1.20063 0.00000 0.00000 -0.00004 -0.00004 1.20059 A23 2.10265 0.00001 0.00000 0.00041 0.00041 2.10306 A24 2.06297 0.00000 0.00000 -0.00011 -0.00011 2.06286 A25 2.06311 -0.00001 0.00000 -0.00024 -0.00024 2.06287 A26 1.77726 -0.00001 0.00000 0.00016 0.00016 1.77742 A27 1.75534 0.00000 0.00000 0.00027 0.00027 1.75561 A28 1.68299 0.00002 0.00000 0.00096 0.00096 1.68396 A29 2.22188 -0.00001 0.00000 0.00030 0.00030 2.22219 A30 1.51897 0.00001 0.00000 0.00072 0.00072 1.51969 A31 1.43644 0.00002 0.00000 0.00038 0.00038 1.43683 A32 2.07730 0.00000 0.00000 -0.00035 -0.00035 2.07695 A33 2.07488 -0.00002 0.00000 -0.00046 -0.00046 2.07442 A34 1.98642 0.00001 0.00000 0.00005 0.00005 1.98647 D1 3.10448 -0.00009 0.00000 -0.00105 -0.00105 3.10343 D2 0.31712 -0.00007 0.00000 -0.00061 -0.00061 0.31651 D3 -0.62378 -0.00004 0.00000 -0.00144 -0.00144 -0.62522 D4 2.87205 -0.00001 0.00000 -0.00100 -0.00100 2.87104 D5 1.19576 -0.00002 0.00000 -0.00024 -0.00024 1.19551 D6 -1.59160 0.00000 0.00000 0.00019 0.00019 -1.59141 D7 1.15631 0.00001 0.00000 0.00092 0.00092 1.15722 D8 -0.98886 0.00000 0.00000 0.00113 0.00114 -0.98773 D9 -3.00899 -0.00001 0.00000 0.00077 0.00077 -3.00822 D10 -0.96138 0.00002 0.00000 0.00089 0.00089 -0.96048 D11 -3.10655 0.00002 0.00000 0.00111 0.00111 -3.10544 D12 1.15651 0.00000 0.00000 0.00075 0.00075 1.15726 D13 -3.10271 -0.00001 0.00000 -0.00050 -0.00050 -3.10321 D14 0.62622 -0.00001 0.00000 -0.00063 -0.00063 0.62559 D15 -1.19472 0.00001 0.00000 0.00000 0.00000 -1.19472 D16 -1.17441 0.00002 0.00000 0.00023 0.00023 -1.17418 D17 -0.31532 -0.00003 0.00000 -0.00094 -0.00094 -0.31626 D18 -2.86958 -0.00003 0.00000 -0.00107 -0.00107 -2.87064 D19 1.59267 -0.00002 0.00000 -0.00044 -0.00044 1.59223 D20 1.61298 0.00000 0.00000 -0.00021 -0.00021 1.61277 D21 -1.15903 -0.00001 0.00000 -0.00012 -0.00012 -1.15916 D22 0.95886 -0.00001 0.00000 0.00003 0.00003 0.95888 D23 0.98611 -0.00001 0.00000 -0.00039 -0.00039 0.98572 D24 3.10399 -0.00001 0.00000 -0.00024 -0.00024 3.10376 D25 3.00619 0.00000 0.00000 -0.00014 -0.00014 3.00605 D26 -1.15911 0.00000 0.00000 0.00001 0.00001 -1.15909 D27 0.82288 0.00002 0.00000 0.00044 0.00044 0.82332 D28 -1.40108 0.00003 0.00000 0.00116 0.00116 -1.39992 D29 2.30045 0.00001 0.00000 -0.00050 -0.00050 2.29995 D30 -1.19456 0.00000 0.00000 -0.00006 -0.00006 -1.19462 D31 1.59238 -0.00002 0.00000 0.00008 0.00008 1.59246 D32 -3.10310 0.00000 0.00000 0.00037 0.00037 -3.10272 D33 -0.31616 -0.00001 0.00000 0.00051 0.00051 -0.31565 D34 0.62672 -0.00003 0.00000 -0.00138 -0.00138 0.62534 D35 -2.86953 -0.00004 0.00000 -0.00124 -0.00124 -2.87077 D36 1.19553 -0.00002 0.00000 -0.00023 -0.00023 1.19530 D37 1.17679 -0.00004 0.00000 -0.00095 -0.00095 1.17583 D38 3.10326 -0.00002 0.00000 0.00005 0.00005 3.10331 D39 -0.62400 -0.00004 0.00000 -0.00132 -0.00132 -0.62532 D40 -1.59138 -0.00001 0.00000 -0.00040 -0.00040 -1.59178 D41 -1.61012 -0.00003 0.00000 -0.00112 -0.00112 -1.61124 D42 0.31635 -0.00001 0.00000 -0.00011 -0.00011 0.31624 D43 2.87228 -0.00003 0.00000 -0.00149 -0.00148 2.87079 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002764 0.001800 NO RMS Displacement 0.000626 0.001200 YES Predicted change in Energy=-3.948702D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.416297 0.919651 -0.050884 2 1 0 -3.223836 0.406137 0.440996 3 1 0 -2.498300 1.990214 -0.016465 4 6 0 -1.151949 0.343786 -0.050413 5 6 0 -0.097420 0.957759 -0.714712 6 1 0 -1.071688 -0.706298 0.169403 7 1 0 0.863039 0.472753 -0.728897 8 1 0 -0.041636 2.030554 -0.719520 9 6 0 -0.647483 0.750197 -2.647244 10 1 0 0.159440 1.265035 -3.138867 11 1 0 -0.564178 -0.320266 -2.681809 12 6 0 -1.912243 1.325192 -2.647445 13 6 0 -2.966225 0.710603 -1.983029 14 1 0 -1.993179 2.375205 -2.867372 15 1 0 -3.927046 1.194722 -1.968624 16 1 0 -3.020934 -0.362227 -1.978183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 H 1.074251 1.801381 0.000000 4 C 1.389315 2.130278 2.127096 0.000000 5 C 2.412324 3.378524 2.705132 1.389347 0.000000 6 H 2.121370 2.437830 3.056297 1.075843 2.121307 7 H 3.378382 4.251545 3.756175 2.130059 1.076064 8 H 2.705586 3.756584 2.555604 2.127366 1.074256 9 C 3.146189 4.036483 3.447341 2.676413 2.019983 10 H 4.036007 4.999968 4.163995 3.479509 2.457015 11 H 3.448117 4.165736 4.022836 2.776812 2.391795 12 C 2.675942 3.478995 2.776288 2.878503 2.676574 13 C 2.019729 2.456615 2.392432 2.676033 3.146388 14 H 3.198479 4.041911 2.920793 3.573455 3.199531 15 H 2.456777 2.631091 2.546576 3.479193 4.036642 16 H 2.392338 2.546366 3.107324 2.776303 3.447558 6 7 8 9 10 6 H 0.000000 7 H 2.437268 0.000000 8 H 3.056395 1.801463 0.000000 9 C 3.199191 2.457378 2.392172 0.000000 10 H 4.043078 2.632625 2.545524 1.076046 0.000000 11 H 2.921642 2.545525 3.106443 1.074256 1.801584 12 C 3.573250 3.479895 2.777337 1.389329 2.130020 13 C 3.198412 4.036420 3.448470 2.412326 3.378334 14 H 4.423438 4.043560 2.922426 2.121321 2.437202 15 H 4.042042 5.000308 4.165968 3.378411 4.251326 16 H 2.920628 4.164512 4.023165 2.705254 3.756321 11 12 13 14 15 11 H 0.000000 12 C 2.127438 0.000000 13 C 2.705701 1.389261 0.000000 14 H 3.056475 1.075846 2.121268 0.000000 15 H 3.756687 2.130082 1.075990 2.437443 0.000000 16 H 2.555875 2.127085 1.074235 3.056218 1.801449 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 -0.974779 1.207491 0.257150 2 1 0 -1.297395 2.127876 -0.197351 3 1 0 -0.820910 1.278311 1.317962 4 6 0 -1.412169 0.002215 -0.277823 5 6 0 -0.978692 -1.204830 0.256429 6 1 0 -1.803672 0.003075 -1.279903 7 1 0 -1.304435 -2.123663 -0.199150 8 1 0 -0.825268 -1.277290 1.317201 9 6 0 0.975099 -1.207611 -0.256429 10 1 0 1.297844 -2.127356 0.199402 11 1 0 0.821025 -1.279724 -1.317131 12 6 0 1.412214 -0.001851 0.277714 13 6 0 0.978380 1.204712 -0.257115 14 1 0 1.803997 -0.002092 1.279687 15 1 0 1.303879 2.123966 0.197612 16 1 0 0.824618 1.276149 -1.317886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907006 4.0352328 2.4723112 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7746808491 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ad4812\pictures\Y3TransitionStructures\New folder\Allyl\chairapproximationc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000050 0.000977 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322225 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008078 -0.000029435 0.000043075 2 1 0.000004914 -0.000024052 -0.000007629 3 1 -0.000028521 0.000002615 -0.000038616 4 6 0.000060293 0.000037227 0.000013961 5 6 0.000010619 -0.000052857 0.000140154 6 1 -0.000004877 -0.000000304 0.000010386 7 1 -0.000039742 0.000018860 -0.000058143 8 1 -0.000017703 -0.000005973 -0.000017726 9 6 -0.000021040 0.000067934 -0.000069983 10 1 -0.000000927 -0.000040002 0.000029403 11 1 -0.000009886 0.000015488 -0.000012792 12 6 0.000082822 -0.000012307 -0.000070081 13 6 -0.000029870 0.000028895 -0.000027281 14 1 0.000004386 -0.000000333 -0.000001350 15 1 -0.000006854 0.000005019 0.000020575 16 1 -0.000011692 -0.000010772 0.000046048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140154 RMS 0.000038145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072670 RMS 0.000018720 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06351 0.00635 0.00881 0.01204 0.01389 Eigenvalues --- 0.01502 0.01953 0.02319 0.02501 0.02552 Eigenvalues --- 0.03074 0.03148 0.03957 0.04821 0.05106 Eigenvalues --- 0.05933 0.06630 0.06782 0.07118 0.07501 Eigenvalues --- 0.08137 0.08805 0.09511 0.11830 0.13376 Eigenvalues --- 0.13697 0.13828 0.19158 0.32428 0.35177 Eigenvalues --- 0.37289 0.37616 0.39077 0.39112 0.39738 Eigenvalues --- 0.39823 0.39907 0.39964 0.40427 0.43829 Eigenvalues --- 0.47453 0.53897 Eigenvectors required to have negative eigenvalues: R4 R10 R11 D2 D1 1 -0.45666 0.44513 0.22880 0.22181 0.20454 D32 R5 D29 R12 D33 1 0.19594 -0.18804 -0.17380 0.16324 0.15507 RFO step: Lambda0=4.065245052D-08 Lambda=-4.57927261D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052513 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R3 2.62542 0.00001 0.00000 -0.00009 -0.00009 2.62533 R4 3.81674 0.00001 0.00000 0.00047 0.00047 3.81720 R5 4.64233 0.00001 0.00000 -0.00038 -0.00038 4.64195 R6 2.62549 -0.00004 0.00000 -0.00003 -0.00003 2.62545 R7 2.03305 0.00000 0.00000 0.00002 0.00002 2.03307 R8 2.03347 -0.00003 0.00000 -0.00012 -0.00012 2.03335 R9 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R10 3.81721 0.00006 0.00000 -0.00011 -0.00011 3.81711 R11 4.64309 0.00003 0.00000 0.00050 0.00050 4.64358 R12 4.97494 -0.00003 0.00000 -0.00096 -0.00096 4.97398 R13 2.03343 -0.00004 0.00000 -0.00007 -0.00007 2.03336 R14 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R15 2.62545 -0.00004 0.00000 -0.00001 -0.00001 2.62544 R16 2.62532 0.00007 0.00000 0.00008 0.00008 2.62540 R17 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R18 2.03333 0.00001 0.00000 0.00004 0.00004 2.03337 R19 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 A1 1.98632 0.00001 0.00000 0.00016 0.00016 1.98648 A2 2.07719 -0.00001 0.00000 -0.00026 -0.00026 2.07693 A3 2.07434 0.00002 0.00000 0.00074 0.00074 2.07508 A4 1.68405 -0.00004 0.00000 -0.00083 -0.00083 1.68323 A5 1.77747 0.00001 0.00000 0.00015 0.00015 1.77762 A6 2.10297 0.00000 0.00000 0.00009 0.00009 2.10305 A7 2.06296 -0.00001 0.00000 -0.00014 -0.00014 2.06282 A8 2.06281 0.00001 0.00000 0.00012 0.00012 2.06293 A9 2.07669 0.00000 0.00000 0.00028 0.00028 2.07697 A10 2.07472 0.00000 0.00000 0.00001 0.00001 2.07474 A11 1.77761 0.00003 0.00000 0.00017 0.00017 1.77778 A12 2.22227 0.00001 0.00000 0.00008 0.00008 2.22235 A13 1.98635 0.00001 0.00000 0.00012 0.00012 1.98648 A14 1.75598 -0.00002 0.00000 -0.00050 -0.00050 1.75548 A15 1.68351 -0.00003 0.00000 -0.00044 -0.00044 1.68306 A16 1.43565 -0.00001 0.00000 -0.00008 -0.00008 1.43557 A17 1.68309 0.00000 0.00000 -0.00006 -0.00006 1.68303 A18 1.77778 0.00000 0.00000 0.00008 0.00008 1.77786 A19 1.98659 -0.00002 0.00000 -0.00030 -0.00030 1.98629 A20 2.07668 0.00003 0.00000 0.00027 0.00027 2.07695 A21 2.07487 0.00000 0.00000 -0.00022 -0.00022 2.07464 A22 1.20059 0.00002 0.00000 -0.00005 -0.00005 1.20054 A23 2.10306 -0.00001 0.00000 0.00005 0.00005 2.10311 A24 2.06286 0.00000 0.00000 0.00009 0.00009 2.06294 A25 2.06287 0.00000 0.00000 -0.00003 -0.00003 2.06284 A26 1.77742 0.00001 0.00000 0.00026 0.00026 1.77768 A27 1.75561 -0.00001 0.00000 -0.00020 -0.00020 1.75541 A28 1.68396 -0.00002 0.00000 -0.00070 -0.00070 1.68326 A29 2.22219 0.00001 0.00000 0.00033 0.00033 2.22251 A30 1.51969 -0.00001 0.00000 0.00020 0.00020 1.51989 A31 1.43683 -0.00003 0.00000 -0.00122 -0.00122 1.43561 A32 2.07695 0.00001 0.00000 -0.00014 -0.00014 2.07681 A33 2.07442 0.00001 0.00000 0.00053 0.00053 2.07495 A34 1.98647 -0.00001 0.00000 -0.00004 -0.00004 1.98642 D1 3.10343 -0.00002 0.00000 -0.00116 -0.00116 3.10227 D2 0.31651 -0.00001 0.00000 -0.00140 -0.00140 0.31511 D3 -0.62522 0.00002 0.00000 0.00008 0.00008 -0.62515 D4 2.87104 0.00002 0.00000 -0.00017 -0.00017 2.87087 D5 1.19551 -0.00002 0.00000 -0.00056 -0.00056 1.19496 D6 -1.59141 -0.00001 0.00000 -0.00080 -0.00080 -1.59221 D7 1.15722 0.00001 0.00000 0.00121 0.00121 1.15843 D8 -0.98773 0.00001 0.00000 0.00135 0.00135 -0.98638 D9 -3.00822 0.00002 0.00000 0.00161 0.00161 -3.00660 D10 -0.96048 0.00001 0.00000 0.00065 0.00065 -0.95984 D11 -3.10544 0.00000 0.00000 0.00078 0.00079 -3.10465 D12 1.15726 0.00001 0.00000 0.00105 0.00105 1.15832 D13 -3.10321 0.00003 0.00000 0.00045 0.00045 -3.10276 D14 0.62559 0.00001 0.00000 -0.00035 -0.00035 0.62523 D15 -1.19472 0.00003 0.00000 0.00007 0.00007 -1.19465 D16 -1.17418 0.00001 0.00000 -0.00031 -0.00031 -1.17449 D17 -0.31626 0.00002 0.00000 0.00064 0.00064 -0.31562 D18 -2.87064 -0.00001 0.00000 -0.00016 -0.00016 -2.87081 D19 1.59223 0.00001 0.00000 0.00026 0.00026 1.59249 D20 1.61277 0.00000 0.00000 -0.00012 -0.00012 1.61265 D21 -1.15916 0.00001 0.00000 0.00046 0.00046 -1.15870 D22 0.95888 0.00000 0.00000 0.00023 0.00023 0.95911 D23 0.98572 0.00001 0.00000 0.00064 0.00064 0.98635 D24 3.10376 0.00001 0.00000 0.00041 0.00041 3.10416 D25 3.00605 0.00001 0.00000 0.00054 0.00054 3.00659 D26 -1.15909 0.00001 0.00000 0.00031 0.00031 -1.15878 D27 0.82332 -0.00001 0.00000 -0.00062 -0.00062 0.82269 D28 -1.39992 0.00000 0.00000 -0.00015 -0.00015 -1.40008 D29 2.29995 0.00000 0.00000 0.00036 0.00036 2.30031 D30 -1.19462 0.00002 0.00000 0.00021 0.00021 -1.19441 D31 1.59246 0.00001 0.00000 0.00056 0.00056 1.59302 D32 -3.10272 0.00001 0.00000 -0.00043 -0.00043 -3.10315 D33 -0.31565 0.00000 0.00000 -0.00008 -0.00008 -0.31572 D34 0.62534 0.00002 0.00000 0.00012 0.00012 0.62546 D35 -2.87077 0.00001 0.00000 0.00047 0.00047 -2.87030 D36 1.19530 -0.00001 0.00000 -0.00059 -0.00059 1.19470 D37 1.17583 -0.00001 0.00000 -0.00117 -0.00117 1.17466 D38 3.10331 -0.00001 0.00000 -0.00072 -0.00072 3.10259 D39 -0.62532 0.00001 0.00000 -0.00011 -0.00011 -0.62543 D40 -1.59178 0.00001 0.00000 -0.00097 -0.00097 -1.59274 D41 -1.61124 0.00000 0.00000 -0.00155 -0.00155 -1.61278 D42 0.31624 0.00000 0.00000 -0.00110 -0.00110 0.31514 D43 2.87079 0.00002 0.00000 -0.00049 -0.00049 2.87031 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002279 0.001800 NO RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-2.086316D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.416224 0.919314 -0.050597 2 1 0 -3.223651 0.404931 0.440556 3 1 0 -2.499280 1.989796 -0.016368 4 6 0 -1.151779 0.343781 -0.050194 5 6 0 -0.097408 0.957847 -0.714619 6 1 0 -1.071363 -0.706230 0.169967 7 1 0 0.863085 0.473064 -0.729314 8 1 0 -0.041980 2.030645 -0.719851 9 6 0 -0.647308 0.750235 -2.647132 10 1 0 0.159751 1.264458 -3.139095 11 1 0 -0.564308 -0.320242 -2.681507 12 6 0 -1.912027 1.325310 -2.647587 13 6 0 -2.966174 0.711013 -1.983075 14 1 0 -1.993005 2.375196 -2.868128 15 1 0 -3.926731 1.195693 -1.968419 16 1 0 -3.021533 -0.361792 -1.977701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074245 1.801470 0.000000 4 C 1.389266 2.130077 2.127503 0.000000 5 C 2.412326 3.378393 2.705820 1.389330 0.000000 6 H 2.121248 2.437260 3.056506 1.075853 2.121376 7 H 3.378411 4.251429 3.756896 2.130163 1.076001 8 H 2.705548 3.756664 2.556341 2.127348 1.074242 9 C 3.146370 4.036161 3.447786 2.676525 2.019925 10 H 4.036532 5.000010 4.165091 3.479809 2.457279 11 H 3.447867 4.164765 4.022855 2.776664 2.391685 12 C 2.676453 3.479092 2.776638 2.878859 2.676608 13 C 2.019977 2.456414 2.391906 2.676363 3.146383 14 H 3.199561 4.042750 2.921880 3.574222 3.199963 15 H 2.456839 2.631119 2.545333 3.479325 4.036372 16 H 2.391937 2.544933 3.106371 2.776526 3.447801 6 7 8 9 10 6 H 0.000000 7 H 2.437525 0.000000 8 H 3.056451 1.801469 0.000000 9 C 3.199556 2.456855 2.391712 0.000000 10 H 4.043407 2.632114 2.545678 1.076010 0.000000 11 H 2.921814 2.545161 3.106058 1.074240 1.801367 12 C 3.573860 3.479560 2.776821 1.389325 2.130152 13 C 3.199137 4.036305 3.447909 2.412395 3.378474 14 H 4.424323 4.043498 2.922380 2.121376 2.437523 15 H 4.042664 4.999991 4.165016 3.378417 4.251417 16 H 2.921349 4.164818 4.022894 2.705861 3.756873 11 12 13 14 15 11 H 0.000000 12 C 2.127284 0.000000 13 C 2.705597 1.389303 0.000000 14 H 3.056369 1.075852 2.121292 0.000000 15 H 3.756654 2.130048 1.076011 2.437212 0.000000 16 H 2.556370 2.127454 1.074246 3.056441 1.801451 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 -0.976809 1.206104 0.257000 2 1 0 -1.300360 2.125713 -0.198407 3 1 0 -0.822392 1.278115 1.317647 4 6 0 -1.412409 0.000059 -0.277571 5 6 0 -0.976850 -1.206222 0.256670 6 1 0 -1.804458 0.000278 -1.279449 7 1 0 -1.300796 -2.125716 -0.198706 8 1 0 -0.822619 -1.278226 1.317341 9 6 0 0.976776 -1.206233 -0.256596 10 1 0 1.301172 -2.125708 0.198519 11 1 0 0.822514 -1.278231 -1.317262 12 6 0 1.412430 0.000069 0.277507 13 6 0 0.976693 1.206162 -0.256942 14 1 0 1.804975 0.000287 1.279188 15 1 0 1.300677 2.125709 0.198323 16 1 0 0.822307 1.278139 -1.317597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907292 4.0347377 2.4719931 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7693444019 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ad4812\pictures\Y3TransitionStructures\New folder\Allyl\chairapproximationc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000069 -0.000739 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322356 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032171 -0.000044878 0.000020159 2 1 0.000000852 0.000013289 0.000028263 3 1 0.000028599 -0.000008727 0.000008542 4 6 0.000016401 0.000054318 0.000015975 5 6 0.000003051 0.000010206 0.000004178 6 1 0.000003235 0.000005548 -0.000012021 7 1 -0.000000892 0.000004971 -0.000005421 8 1 0.000004132 -0.000000254 0.000023521 9 6 -0.000019527 -0.000038019 -0.000050008 10 1 0.000006880 0.000012182 0.000036147 11 1 -0.000007917 -0.000007002 -0.000006011 12 6 -0.000017305 -0.000043671 -0.000016447 13 6 -0.000014513 0.000047290 -0.000071932 14 1 0.000011038 0.000000047 0.000022283 15 1 -0.000001231 -0.000012290 0.000006257 16 1 0.000019369 0.000006991 -0.000003485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071932 RMS 0.000023777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037265 RMS 0.000011164 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06248 0.00286 0.00962 0.01263 0.01393 Eigenvalues --- 0.01470 0.01791 0.02492 0.02538 0.02620 Eigenvalues --- 0.03055 0.03123 0.04059 0.04825 0.05218 Eigenvalues --- 0.05989 0.06608 0.06777 0.07127 0.07497 Eigenvalues --- 0.08245 0.08721 0.09365 0.11630 0.13405 Eigenvalues --- 0.13714 0.13812 0.19153 0.32397 0.35187 Eigenvalues --- 0.37289 0.37606 0.39078 0.39112 0.39740 Eigenvalues --- 0.39824 0.39905 0.39965 0.40429 0.43860 Eigenvalues --- 0.47481 0.53919 Eigenvectors required to have negative eigenvalues: R10 R4 R11 D2 D32 1 -0.45339 0.44532 -0.21729 -0.21629 -0.20712 D1 R5 D29 D33 R15 1 -0.20084 0.18156 0.17881 -0.16421 0.15396 RFO step: Lambda0=3.664023286D-10 Lambda=-2.23348490D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043027 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 -0.00001 0.00000 -0.00002 -0.00002 2.03331 R2 2.03003 -0.00001 0.00000 -0.00002 -0.00002 2.03001 R3 2.62533 -0.00001 0.00000 -0.00008 -0.00008 2.62526 R4 3.81720 0.00004 0.00000 0.00099 0.00099 3.81819 R5 4.64195 0.00003 0.00000 0.00152 0.00152 4.64347 R6 2.62545 -0.00002 0.00000 -0.00004 -0.00004 2.62541 R7 2.03307 -0.00001 0.00000 0.00000 0.00000 2.03307 R8 2.03335 0.00000 0.00000 0.00000 0.00000 2.03334 R9 2.03002 0.00000 0.00000 0.00000 0.00000 2.03003 R10 3.81711 0.00003 0.00000 0.00060 0.00060 3.81770 R11 4.64358 -0.00001 0.00000 -0.00021 -0.00021 4.64338 R12 4.97398 -0.00001 0.00000 -0.00056 -0.00056 4.97342 R13 2.03336 0.00001 0.00000 -0.00001 -0.00001 2.03335 R14 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R15 2.62544 -0.00001 0.00000 -0.00004 -0.00004 2.62540 R16 2.62540 -0.00003 0.00000 -0.00016 -0.00016 2.62524 R17 2.03306 -0.00001 0.00000 0.00000 0.00000 2.03307 R18 2.03337 0.00000 0.00000 -0.00002 -0.00002 2.03335 R19 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 A1 1.98648 0.00000 0.00000 -0.00005 -0.00005 1.98644 A2 2.07693 0.00002 0.00000 -0.00004 -0.00004 2.07690 A3 2.07508 -0.00002 0.00000 -0.00023 -0.00023 2.07485 A4 1.68323 0.00001 0.00000 0.00012 0.00012 1.68334 A5 1.77762 0.00000 0.00000 0.00006 0.00006 1.77768 A6 2.10305 0.00001 0.00000 0.00022 0.00022 2.10328 A7 2.06282 0.00000 0.00000 -0.00006 -0.00006 2.06276 A8 2.06293 -0.00001 0.00000 -0.00018 -0.00018 2.06275 A9 2.07697 0.00000 0.00000 0.00005 0.00005 2.07702 A10 2.07474 0.00000 0.00000 -0.00014 -0.00014 2.07459 A11 1.77778 -0.00001 0.00000 -0.00020 -0.00020 1.77758 A12 2.22235 -0.00001 0.00000 -0.00013 -0.00013 2.22221 A13 1.98648 0.00000 0.00000 -0.00001 -0.00001 1.98647 A14 1.75548 0.00000 0.00000 -0.00004 -0.00004 1.75544 A15 1.68306 0.00002 0.00000 0.00044 0.00044 1.68351 A16 1.43557 0.00001 0.00000 0.00054 0.00054 1.43611 A17 1.68303 0.00001 0.00000 0.00035 0.00035 1.68339 A18 1.77786 0.00000 0.00000 -0.00030 -0.00030 1.77756 A19 1.98629 0.00001 0.00000 0.00017 0.00017 1.98646 A20 2.07695 0.00000 0.00000 0.00009 0.00009 2.07704 A21 2.07464 0.00000 0.00000 -0.00003 -0.00003 2.07462 A22 1.20054 0.00002 0.00000 0.00048 0.00048 1.20102 A23 2.10311 0.00001 0.00000 0.00023 0.00023 2.10334 A24 2.06294 -0.00001 0.00000 -0.00015 -0.00015 2.06279 A25 2.06284 0.00000 0.00000 -0.00006 -0.00006 2.06278 A26 1.77768 0.00000 0.00000 -0.00007 -0.00007 1.77762 A27 1.75541 0.00000 0.00000 -0.00019 -0.00019 1.75522 A28 1.68326 0.00000 0.00000 -0.00023 -0.00023 1.68303 A29 2.22251 -0.00001 0.00000 -0.00027 -0.00027 2.22224 A30 1.51989 0.00000 0.00000 0.00017 0.00017 1.52006 A31 1.43561 0.00001 0.00000 -0.00035 -0.00035 1.43526 A32 2.07681 0.00002 0.00000 0.00015 0.00015 2.07696 A33 2.07495 -0.00002 0.00000 0.00004 0.00004 2.07499 A34 1.98642 0.00000 0.00000 0.00007 0.00007 1.98649 D1 3.10227 0.00000 0.00000 0.00018 0.00018 3.10246 D2 0.31511 0.00001 0.00000 0.00028 0.00028 0.31538 D3 -0.62515 -0.00001 0.00000 -0.00041 -0.00041 -0.62555 D4 2.87087 0.00000 0.00000 -0.00031 -0.00031 2.87056 D5 1.19496 -0.00001 0.00000 -0.00031 -0.00031 1.19464 D6 -1.59221 0.00000 0.00000 -0.00022 -0.00022 -1.59243 D7 1.15843 0.00000 0.00000 0.00066 0.00066 1.15909 D8 -0.98638 -0.00002 0.00000 0.00058 0.00058 -0.98580 D9 -3.00660 -0.00002 0.00000 0.00061 0.00061 -3.00599 D10 -0.95984 0.00002 0.00000 0.00085 0.00085 -0.95899 D11 -3.10465 0.00001 0.00000 0.00077 0.00077 -3.10388 D12 1.15832 0.00000 0.00000 0.00080 0.00080 1.15912 D13 -3.10276 0.00000 0.00000 -0.00018 -0.00018 -3.10294 D14 0.62523 0.00001 0.00000 0.00001 0.00001 0.62525 D15 -1.19465 0.00000 0.00000 -0.00034 -0.00034 -1.19499 D16 -1.17449 0.00000 0.00000 -0.00055 -0.00055 -1.17504 D17 -0.31562 0.00000 0.00000 -0.00025 -0.00025 -0.31587 D18 -2.87081 0.00001 0.00000 -0.00006 -0.00006 -2.87086 D19 1.59249 -0.00001 0.00000 -0.00041 -0.00041 1.59208 D20 1.61265 0.00000 0.00000 -0.00062 -0.00062 1.61203 D21 -1.15870 0.00000 0.00000 0.00055 0.00055 -1.15815 D22 0.95911 0.00000 0.00000 0.00055 0.00055 0.95966 D23 0.98635 0.00000 0.00000 0.00051 0.00051 0.98687 D24 3.10416 0.00000 0.00000 0.00052 0.00052 3.10468 D25 3.00659 0.00000 0.00000 0.00061 0.00061 3.00720 D26 -1.15878 0.00000 0.00000 0.00061 0.00061 -1.15817 D27 0.82269 0.00001 0.00000 -0.00010 -0.00010 0.82260 D28 -1.40008 0.00000 0.00000 -0.00033 -0.00033 -1.40041 D29 2.30031 -0.00002 0.00000 -0.00073 -0.00073 2.29958 D30 -1.19441 -0.00001 0.00000 -0.00061 -0.00061 -1.19501 D31 1.59302 -0.00002 0.00000 -0.00055 -0.00055 1.59247 D32 -3.10315 0.00002 0.00000 0.00010 0.00010 -3.10305 D33 -0.31572 0.00001 0.00000 0.00016 0.00016 -0.31557 D34 0.62546 0.00000 0.00000 -0.00038 -0.00038 0.62508 D35 -2.87030 0.00000 0.00000 -0.00032 -0.00032 -2.87062 D36 1.19470 -0.00001 0.00000 -0.00007 -0.00007 1.19464 D37 1.17466 -0.00001 0.00000 -0.00044 -0.00044 1.17422 D38 3.10259 0.00000 0.00000 -0.00027 -0.00027 3.10232 D39 -0.62543 0.00000 0.00000 0.00024 0.00024 -0.62519 D40 -1.59274 0.00000 0.00000 -0.00011 -0.00011 -1.59285 D41 -1.61278 0.00000 0.00000 -0.00049 -0.00049 -1.61327 D42 0.31514 0.00001 0.00000 -0.00031 -0.00031 0.31483 D43 2.87031 0.00001 0.00000 0.00020 0.00020 2.87050 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001294 0.001800 YES RMS Displacement 0.000430 0.001200 YES Predicted change in Energy=-1.114922D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.02 -DE/DX = 0.0 ! ! R5 R(2,13) 2.4564 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R8 R(5,7) 1.076 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(5,9) 2.0199 -DE/DX = 0.0 ! ! R11 R(5,10) 2.4573 -DE/DX = 0.0 ! ! R12 R(7,10) 2.6321 -DE/DX = 0.0 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R18 R(13,15) 1.076 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8171 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.9996 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8933 -DE/DX = 0.0 ! ! A4 A(3,1,13) 96.4417 -DE/DX = 0.0 ! ! A5 A(4,1,13) 101.8501 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.4961 -DE/DX = 0.0 ! ! A7 A(1,4,6) 118.1909 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.1974 -DE/DX = 0.0 ! ! A9 A(4,5,7) 119.0017 -DE/DX = 0.0 ! ! A10 A(4,5,8) 118.8737 -DE/DX = 0.0 ! ! A11 A(4,5,9) 101.8592 -DE/DX = 0.0 ! ! A12 A(4,5,10) 127.3312 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8167 -DE/DX = 0.0 ! ! A14 A(7,5,9) 100.5818 -DE/DX = 0.0 ! ! A15 A(8,5,9) 96.4324 -DE/DX = 0.0 ! ! A16 A(8,5,10) 82.2521 -DE/DX = 0.0 ! ! A17 A(5,9,11) 96.4308 -DE/DX = 0.0 ! ! A18 A(5,9,12) 101.864 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.806 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0003 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8683 -DE/DX = 0.0 ! ! A22 A(7,10,9) 68.7857 -DE/DX = 0.0 ! ! A23 A(9,12,13) 120.4994 -DE/DX = 0.0 ! ! A24 A(9,12,14) 118.1979 -DE/DX = 0.0 ! ! A25 A(13,12,14) 118.1921 -DE/DX = 0.0 ! ! A26 A(1,13,12) 101.8538 -DE/DX = 0.0 ! ! A27 A(1,13,15) 100.5773 -DE/DX = 0.0 ! ! A28 A(1,13,16) 96.4437 -DE/DX = 0.0 ! ! A29 A(2,13,12) 127.3405 -DE/DX = 0.0 ! ! A30 A(2,13,15) 87.0833 -DE/DX = 0.0 ! ! A31 A(2,13,16) 82.2544 -DE/DX = 0.0 ! ! A32 A(12,13,15) 118.9924 -DE/DX = 0.0 ! ! A33 A(12,13,16) 118.8856 -DE/DX = 0.0 ! ! A34 A(15,13,16) 113.8138 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.7472 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 18.0543 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -35.8182 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.4889 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 68.466 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -91.2269 -DE/DX = 0.0 ! ! D7 D(3,1,13,12) 66.3732 -DE/DX = 0.0 ! ! D8 D(3,1,13,15) -56.5156 -DE/DX = 0.0 ! ! D9 D(3,1,13,16) -172.2656 -DE/DX = 0.0 ! ! D10 D(4,1,13,12) -54.9946 -DE/DX = 0.0 ! ! D11 D(4,1,13,15) -177.8833 -DE/DX = 0.0 ! ! D12 D(4,1,13,16) 66.3666 -DE/DX = 0.0 ! ! D13 D(1,4,5,7) -177.7752 -DE/DX = 0.0 ! ! D14 D(1,4,5,8) 35.8233 -DE/DX = 0.0 ! ! D15 D(1,4,5,9) -68.4484 -DE/DX = 0.0 ! ! D16 D(1,4,5,10) -67.2935 -DE/DX = 0.0 ! ! D17 D(6,4,5,7) -18.0836 -DE/DX = 0.0 ! ! D18 D(6,4,5,8) -164.4851 -DE/DX = 0.0 ! ! D19 D(6,4,5,9) 91.2432 -DE/DX = 0.0 ! ! D20 D(6,4,5,10) 92.3981 -DE/DX = 0.0 ! ! D21 D(4,5,9,11) -66.3885 -DE/DX = 0.0 ! ! D22 D(4,5,9,12) 54.953 -DE/DX = 0.0 ! ! D23 D(7,5,9,11) 56.5139 -DE/DX = 0.0 ! ! D24 D(7,5,9,12) 177.8555 -DE/DX = 0.0 ! ! D25 D(8,5,9,11) 172.265 -DE/DX = 0.0 ! ! D26 D(8,5,9,12) -66.3935 -DE/DX = 0.0 ! ! D27 D(9,7,10,5) 47.1368 -DE/DX = 0.0 ! ! D28 D(11,9,10,7) -80.2184 -DE/DX = 0.0 ! ! D29 D(12,9,10,7) 131.7979 -DE/DX = 0.0 ! ! D30 D(5,9,12,13) -68.4345 -DE/DX = 0.0 ! ! D31 D(5,9,12,14) 91.2733 -DE/DX = 0.0 ! ! D32 D(10,9,12,13) -177.7975 -DE/DX = 0.0 ! ! D33 D(10,9,12,14) -18.0897 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) 35.8363 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) -164.4559 -DE/DX = 0.0 ! ! D36 D(9,12,13,1) 68.4515 -DE/DX = 0.0 ! ! D37 D(9,12,13,2) 67.3032 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) 177.7653 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) -35.8346 -DE/DX = 0.0 ! ! D40 D(14,12,13,1) -91.2575 -DE/DX = 0.0 ! ! D41 D(14,12,13,2) -92.4058 -DE/DX = 0.0 ! ! D42 D(14,12,13,15) 18.0563 -DE/DX = 0.0 ! ! D43 D(14,12,13,16) 164.4565 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.416224 0.919314 -0.050597 2 1 0 -3.223651 0.404931 0.440556 3 1 0 -2.499280 1.989796 -0.016368 4 6 0 -1.151779 0.343781 -0.050194 5 6 0 -0.097408 0.957847 -0.714619 6 1 0 -1.071363 -0.706230 0.169967 7 1 0 0.863085 0.473064 -0.729314 8 1 0 -0.041980 2.030645 -0.719851 9 6 0 -0.647308 0.750235 -2.647132 10 1 0 0.159751 1.264458 -3.139095 11 1 0 -0.564308 -0.320242 -2.681507 12 6 0 -1.912027 1.325310 -2.647587 13 6 0 -2.966174 0.711013 -1.983075 14 1 0 -1.993005 2.375196 -2.868128 15 1 0 -3.926731 1.195693 -1.968419 16 1 0 -3.021533 -0.361792 -1.977701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074245 1.801470 0.000000 4 C 1.389266 2.130077 2.127503 0.000000 5 C 2.412326 3.378393 2.705820 1.389330 0.000000 6 H 2.121248 2.437260 3.056506 1.075853 2.121376 7 H 3.378411 4.251429 3.756896 2.130163 1.076001 8 H 2.705548 3.756664 2.556341 2.127348 1.074242 9 C 3.146370 4.036161 3.447786 2.676525 2.019925 10 H 4.036532 5.000010 4.165091 3.479809 2.457279 11 H 3.447867 4.164765 4.022855 2.776664 2.391685 12 C 2.676453 3.479092 2.776638 2.878859 2.676608 13 C 2.019977 2.456414 2.391906 2.676363 3.146383 14 H 3.199561 4.042750 2.921880 3.574222 3.199963 15 H 2.456839 2.631119 2.545333 3.479325 4.036372 16 H 2.391937 2.544933 3.106371 2.776526 3.447801 6 7 8 9 10 6 H 0.000000 7 H 2.437525 0.000000 8 H 3.056451 1.801469 0.000000 9 C 3.199556 2.456855 2.391712 0.000000 10 H 4.043407 2.632114 2.545678 1.076010 0.000000 11 H 2.921814 2.545161 3.106058 1.074240 1.801367 12 C 3.573860 3.479560 2.776821 1.389325 2.130152 13 C 3.199137 4.036305 3.447909 2.412395 3.378474 14 H 4.424323 4.043498 2.922380 2.121376 2.437523 15 H 4.042664 4.999991 4.165016 3.378417 4.251417 16 H 2.921349 4.164818 4.022894 2.705861 3.756873 11 12 13 14 15 11 H 0.000000 12 C 2.127284 0.000000 13 C 2.705597 1.389303 0.000000 14 H 3.056369 1.075852 2.121292 0.000000 15 H 3.756654 2.130048 1.076011 2.437212 0.000000 16 H 2.556370 2.127454 1.074246 3.056441 1.801451 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 -0.976809 1.206104 0.257000 2 1 0 -1.300360 2.125713 -0.198407 3 1 0 -0.822392 1.278115 1.317647 4 6 0 -1.412409 0.000059 -0.277571 5 6 0 -0.976850 -1.206222 0.256670 6 1 0 -1.804458 0.000278 -1.279449 7 1 0 -1.300796 -2.125716 -0.198706 8 1 0 -0.822619 -1.278226 1.317341 9 6 0 0.976776 -1.206233 -0.256596 10 1 0 1.301172 -2.125708 0.198519 11 1 0 0.822514 -1.278231 -1.317262 12 6 0 1.412430 0.000069 0.277507 13 6 0 0.976693 1.206162 -0.256942 14 1 0 1.804975 0.000287 1.279188 15 1 0 1.300677 2.125709 0.198323 16 1 0 0.822307 1.278139 -1.317597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907292 4.0347377 2.4719931 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16991 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10056 -1.03222 -0.95527 -0.87200 Alpha occ. eigenvalues -- -0.76462 -0.74764 -0.65470 -0.63079 -0.60686 Alpha occ. eigenvalues -- -0.57221 -0.52885 -0.50796 -0.50756 -0.50293 Alpha occ. eigenvalues -- -0.47900 -0.33721 -0.28098 Alpha virt. eigenvalues -- 0.14406 0.20692 0.28000 0.28800 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33096 0.34119 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41867 0.53025 0.53983 Alpha virt. eigenvalues -- 0.57306 0.57352 0.88002 0.88846 0.89377 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98263 1.06952 1.07131 Alpha virt. eigenvalues -- 1.07493 1.09165 1.12138 1.14702 1.20027 Alpha virt. eigenvalues -- 1.26122 1.28947 1.29578 1.31543 1.33175 Alpha virt. eigenvalues -- 1.34293 1.38375 1.40630 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45970 1.48845 1.61272 1.62725 1.67695 Alpha virt. eigenvalues -- 1.77738 1.95873 2.00061 2.28246 2.30830 Alpha virt. eigenvalues -- 2.75424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373365 0.387629 0.397092 0.438479 -0.112878 -0.042380 2 H 0.387629 0.471770 -0.024074 -0.044495 0.003387 -0.002379 3 H 0.397092 -0.024074 0.474325 -0.049679 0.000556 0.002272 4 C 0.438479 -0.044495 -0.049679 5.303896 0.438393 0.407704 5 C -0.112878 0.003387 0.000556 0.438393 5.373289 -0.042362 6 H -0.042380 -0.002379 0.002272 0.407704 -0.042362 0.468696 7 H 0.003387 -0.000062 -0.000042 -0.044479 0.387636 -0.002378 8 H 0.000556 -0.000042 0.001853 -0.049714 0.397086 0.002273 9 C -0.018445 0.000187 0.000461 -0.055873 0.093364 0.000217 10 H 0.000187 0.000000 -0.000011 0.001085 -0.010541 -0.000016 11 H 0.000461 -0.000011 -0.000005 -0.006402 -0.021055 0.000398 12 C -0.055864 0.001087 -0.006399 -0.052701 -0.055851 0.000010 13 C 0.093220 -0.010569 -0.021029 -0.055890 -0.018446 0.000218 14 H 0.000217 -0.000016 0.000397 0.000010 0.000217 0.000004 15 H -0.010550 -0.000294 -0.000563 0.001087 0.000187 -0.000016 16 H -0.021036 -0.000564 0.000960 -0.006404 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003387 0.000556 -0.018445 0.000187 0.000461 -0.055864 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001087 3 H -0.000042 0.001853 0.000461 -0.000011 -0.000005 -0.006399 4 C -0.044479 -0.049714 -0.055873 0.001085 -0.006402 -0.052701 5 C 0.387636 0.397086 0.093364 -0.010541 -0.021055 -0.055851 6 H -0.002378 0.002273 0.000217 -0.000016 0.000398 0.000010 7 H 0.471771 -0.024074 -0.010561 -0.000292 -0.000565 0.001085 8 H -0.024074 0.474382 -0.021045 -0.000564 0.000961 -0.006396 9 C -0.010561 -0.021045 5.373339 0.387637 0.397090 0.438378 10 H -0.000292 -0.000564 0.387637 0.471798 -0.024090 -0.044477 11 H -0.000565 0.000961 0.397090 -0.024090 0.474441 -0.049727 12 C 0.001085 -0.006396 0.438378 -0.044477 -0.049727 5.303864 13 C 0.000187 0.000461 -0.112855 0.003386 0.000555 0.438472 14 H -0.000016 0.000397 -0.042365 -0.002379 0.002274 0.407700 15 H 0.000000 -0.000011 0.003387 -0.000062 -0.000042 -0.044500 16 H -0.000011 -0.000005 0.000555 -0.000042 0.001853 -0.049693 13 14 15 16 1 C 0.093220 0.000217 -0.010550 -0.021036 2 H -0.010569 -0.000016 -0.000294 -0.000564 3 H -0.021029 0.000397 -0.000563 0.000960 4 C -0.055890 0.000010 0.001087 -0.006404 5 C -0.018446 0.000217 0.000187 0.000461 6 H 0.000218 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000397 -0.000011 -0.000005 9 C -0.112855 -0.042365 0.003387 0.000555 10 H 0.003386 -0.002379 -0.000062 -0.000042 11 H 0.000555 0.002274 -0.000042 0.001853 12 C 0.438472 0.407700 -0.044500 -0.049693 13 C 5.373420 -0.042377 0.387628 0.397095 14 H -0.042377 0.468700 -0.002380 0.002273 15 H 0.387628 -0.002380 0.471801 -0.024082 16 H 0.397095 0.002273 -0.024082 0.474369 Mulliken charges: 1 1 C -0.433441 2 H 0.218446 3 H 0.223886 4 C -0.225019 5 C -0.433444 6 H 0.207342 7 H 0.218414 8 H 0.223880 9 C -0.433473 10 H 0.218381 11 H 0.223863 12 C -0.224990 13 C -0.433476 14 H 0.207345 15 H 0.218411 16 H 0.223873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008891 4 C -0.017677 5 C 0.008851 9 C 0.008772 12 C -0.017645 13 C 0.008808 Electronic spatial extent (au): = 569.8316 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.0009 Z= 0.0000 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3735 YY= -35.6428 ZZ= -36.8776 XY= -0.0001 XZ= 2.0279 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4089 YY= 3.3218 ZZ= 2.0871 XY= -0.0001 XZ= 2.0279 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0084 YYY= 0.0028 ZZZ= -0.0002 XYY= 0.0017 XXY= -0.0035 XXZ= 0.0021 XZZ= -0.0009 YZZ= 0.0025 YYZ= -0.0012 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5359 YYYY= -308.2402 ZZZZ= -86.4918 XXXY= -0.0008 XXXZ= 13.2513 YYYX= -0.0010 YYYZ= 0.0013 ZZZX= 2.6578 ZZZY= -0.0001 XXYY= -111.4706 XXZZ= -73.4489 YYZZ= -68.8233 XXYZ= 0.0003 YYXZ= 4.0258 ZZXY= 0.0003 N-N= 2.317693444019D+02 E-N=-1.001879658819D+03 KE= 2.312269139104D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RHF|3-21G|C6H10|AD4812|18-Nov-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,-2.416223882,0.9193142231,- 0.0505968637|H,-3.2236508091,0.4049305563,0.4405564947|H,-2.4992797154 ,1.9897964391,-0.0163683658|C,-1.1517792703,0.3437806507,-0.0501935184 |C,-0.0974083752,0.9578472113,-0.7146193371|H,-1.0713634026,-0.7062303 644,0.1699667626|H,0.8630847017,0.4730636907,-0.7293138283|H,-0.041979 9493,2.0306451659,-0.719851426|C,-0.6473082352,0.7502347004,-2.6471321 128|H,0.1597509956,1.2644579122,-3.1390946419|H,-0.5643079832,-0.32024 24403,-2.681507452|C,-1.9120268806,1.3253098257,-2.6475866865|C,-2.966 1741362,0.7110132282,-1.9830751833|H,-1.9930045538,2.375195874,-2.8681 282214|H,-3.92673146,1.1956927751,-1.9684187915|H,-3.0215333545,-0.361 791568,-1.9777013286||Version=EM64W-G09RevD.01|State=1-A|HF=-231.61932 24|RMSD=4.280e-009|RMSF=2.378e-005|Dipole=-0.0003862,0.0000217,-0.0001 075|Quadrupole=1.9579162,1.8777012,-3.8356174,-0.1539876,-1.7960723,-0 .5720393|PG=C01 [X(C6H10)]||@ HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 18 17:33:39 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ad4812\pictures\Y3TransitionStructures\New folder\Allyl\chairapproximationc.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.416223882,0.9193142231,-0.0505968637 H,0,-3.2236508091,0.4049305563,0.4405564947 H,0,-2.4992797154,1.9897964391,-0.0163683658 C,0,-1.1517792703,0.3437806507,-0.0501935184 C,0,-0.0974083752,0.9578472113,-0.7146193371 H,0,-1.0713634026,-0.7062303644,0.1699667626 H,0,0.8630847017,0.4730636907,-0.7293138283 H,0,-0.0419799493,2.0306451659,-0.719851426 C,0,-0.6473082352,0.7502347004,-2.6471321128 H,0,0.1597509956,1.2644579122,-3.1390946419 H,0,-0.5643079832,-0.3202424403,-2.681507452 C,0,-1.9120268806,1.3253098257,-2.6475866865 C,0,-2.9661741362,0.7110132282,-1.9830751833 H,0,-1.9930045538,2.375195874,-2.8681282214 H,0,-3.92673146,1.1956927751,-1.9684187915 H,0,-3.0215333545,-0.361791568,-1.9777013286 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.02 calculate D2E/DX2 analytically ! ! R5 R(2,13) 2.4564 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(5,9) 2.0199 calculate D2E/DX2 analytically ! ! R11 R(5,10) 2.4573 calculate D2E/DX2 analytically ! ! R12 R(7,10) 2.6321 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8171 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.9996 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.8933 calculate D2E/DX2 analytically ! ! A4 A(3,1,13) 96.4417 calculate D2E/DX2 analytically ! ! A5 A(4,1,13) 101.8501 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.4961 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 118.1909 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 118.1974 calculate D2E/DX2 analytically ! ! A9 A(4,5,7) 119.0017 calculate D2E/DX2 analytically ! ! A10 A(4,5,8) 118.8737 calculate D2E/DX2 analytically ! ! A11 A(4,5,9) 101.8592 calculate D2E/DX2 analytically ! ! A12 A(4,5,10) 127.3312 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8167 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 100.5818 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 96.4324 calculate D2E/DX2 analytically ! ! A16 A(8,5,10) 82.2521 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 96.4308 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 101.864 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.806 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0003 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8683 calculate D2E/DX2 analytically ! ! A22 A(7,10,9) 68.7857 calculate D2E/DX2 analytically ! ! A23 A(9,12,13) 120.4994 calculate D2E/DX2 analytically ! ! A24 A(9,12,14) 118.1979 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 118.1921 calculate D2E/DX2 analytically ! ! A26 A(1,13,12) 101.8538 calculate D2E/DX2 analytically ! ! A27 A(1,13,15) 100.5773 calculate D2E/DX2 analytically ! ! A28 A(1,13,16) 96.4437 calculate D2E/DX2 analytically ! ! A29 A(2,13,12) 127.3405 calculate D2E/DX2 analytically ! ! A30 A(2,13,15) 87.0833 calculate D2E/DX2 analytically ! ! A31 A(2,13,16) 82.2544 calculate D2E/DX2 analytically ! ! A32 A(12,13,15) 118.9924 calculate D2E/DX2 analytically ! ! A33 A(12,13,16) 118.8856 calculate D2E/DX2 analytically ! ! A34 A(15,13,16) 113.8138 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.7472 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 18.0543 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -35.8182 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 164.4889 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) 68.466 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) -91.2269 calculate D2E/DX2 analytically ! ! D7 D(3,1,13,12) 66.3732 calculate D2E/DX2 analytically ! ! D8 D(3,1,13,15) -56.5156 calculate D2E/DX2 analytically ! ! D9 D(3,1,13,16) -172.2656 calculate D2E/DX2 analytically ! ! D10 D(4,1,13,12) -54.9946 calculate D2E/DX2 analytically ! ! D11 D(4,1,13,15) -177.8833 calculate D2E/DX2 analytically ! ! D12 D(4,1,13,16) 66.3666 calculate D2E/DX2 analytically ! ! D13 D(1,4,5,7) -177.7752 calculate D2E/DX2 analytically ! ! D14 D(1,4,5,8) 35.8233 calculate D2E/DX2 analytically ! ! D15 D(1,4,5,9) -68.4484 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,10) -67.2935 calculate D2E/DX2 analytically ! ! D17 D(6,4,5,7) -18.0836 calculate D2E/DX2 analytically ! ! D18 D(6,4,5,8) -164.4851 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,9) 91.2432 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,10) 92.3981 calculate D2E/DX2 analytically ! ! D21 D(4,5,9,11) -66.3885 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,12) 54.953 calculate D2E/DX2 analytically ! ! D23 D(7,5,9,11) 56.5139 calculate D2E/DX2 analytically ! ! D24 D(7,5,9,12) 177.8555 calculate D2E/DX2 analytically ! ! D25 D(8,5,9,11) 172.265 calculate D2E/DX2 analytically ! ! D26 D(8,5,9,12) -66.3935 calculate D2E/DX2 analytically ! ! D27 D(9,7,10,5) 47.1368 calculate D2E/DX2 analytically ! ! D28 D(11,9,10,7) -80.2184 calculate D2E/DX2 analytically ! ! D29 D(12,9,10,7) 131.7979 calculate D2E/DX2 analytically ! ! D30 D(5,9,12,13) -68.4345 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,14) 91.2733 calculate D2E/DX2 analytically ! ! D32 D(10,9,12,13) -177.7975 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,14) -18.0897 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) 35.8363 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) -164.4559 calculate D2E/DX2 analytically ! ! D36 D(9,12,13,1) 68.4515 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,2) 67.3032 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) 177.7653 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,16) -35.8346 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,1) -91.2575 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,2) -92.4058 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,15) 18.0563 calculate D2E/DX2 analytically ! ! D43 D(14,12,13,16) 164.4565 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 -2.416224 0.919314 -0.050597 2 1 0 -3.223651 0.404931 0.440556 3 1 0 -2.499280 1.989796 -0.016368 4 6 0 -1.151779 0.343781 -0.050194 5 6 0 -0.097408 0.957847 -0.714619 6 1 0 -1.071363 -0.706230 0.169967 7 1 0 0.863085 0.473064 -0.729314 8 1 0 -0.041980 2.030645 -0.719851 9 6 0 -0.647308 0.750235 -2.647132 10 1 0 0.159751 1.264458 -3.139095 11 1 0 -0.564308 -0.320242 -2.681507 12 6 0 -1.912027 1.325310 -2.647587 13 6 0 -2.966174 0.711013 -1.983075 14 1 0 -1.993005 2.375196 -2.868128 15 1 0 -3.926731 1.195693 -1.968419 16 1 0 -3.021533 -0.361792 -1.977701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074245 1.801470 0.000000 4 C 1.389266 2.130077 2.127503 0.000000 5 C 2.412326 3.378393 2.705820 1.389330 0.000000 6 H 2.121248 2.437260 3.056506 1.075853 2.121376 7 H 3.378411 4.251429 3.756896 2.130163 1.076001 8 H 2.705548 3.756664 2.556341 2.127348 1.074242 9 C 3.146370 4.036161 3.447786 2.676525 2.019925 10 H 4.036532 5.000010 4.165091 3.479809 2.457279 11 H 3.447867 4.164765 4.022855 2.776664 2.391685 12 C 2.676453 3.479092 2.776638 2.878859 2.676608 13 C 2.019977 2.456414 2.391906 2.676363 3.146383 14 H 3.199561 4.042750 2.921880 3.574222 3.199963 15 H 2.456839 2.631119 2.545333 3.479325 4.036372 16 H 2.391937 2.544933 3.106371 2.776526 3.447801 6 7 8 9 10 6 H 0.000000 7 H 2.437525 0.000000 8 H 3.056451 1.801469 0.000000 9 C 3.199556 2.456855 2.391712 0.000000 10 H 4.043407 2.632114 2.545678 1.076010 0.000000 11 H 2.921814 2.545161 3.106058 1.074240 1.801367 12 C 3.573860 3.479560 2.776821 1.389325 2.130152 13 C 3.199137 4.036305 3.447909 2.412395 3.378474 14 H 4.424323 4.043498 2.922380 2.121376 2.437523 15 H 4.042664 4.999991 4.165016 3.378417 4.251417 16 H 2.921349 4.164818 4.022894 2.705861 3.756873 11 12 13 14 15 11 H 0.000000 12 C 2.127284 0.000000 13 C 2.705597 1.389303 0.000000 14 H 3.056369 1.075852 2.121292 0.000000 15 H 3.756654 2.130048 1.076011 2.437212 0.000000 16 H 2.556370 2.127454 1.074246 3.056441 1.801451 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 -0.976809 1.206104 0.257000 2 1 0 -1.300360 2.125713 -0.198407 3 1 0 -0.822392 1.278115 1.317647 4 6 0 -1.412409 0.000059 -0.277571 5 6 0 -0.976850 -1.206222 0.256670 6 1 0 -1.804458 0.000278 -1.279449 7 1 0 -1.300796 -2.125716 -0.198706 8 1 0 -0.822619 -1.278226 1.317341 9 6 0 0.976776 -1.206233 -0.256596 10 1 0 1.301172 -2.125708 0.198519 11 1 0 0.822514 -1.278231 -1.317262 12 6 0 1.412430 0.000069 0.277507 13 6 0 0.976693 1.206162 -0.256942 14 1 0 1.804975 0.000287 1.279188 15 1 0 1.300677 2.125709 0.198323 16 1 0 0.822307 1.278139 -1.317597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907292 4.0347377 2.4719931 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7693444019 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ad4812\pictures\Y3TransitionStructures\New folder\Allyl\chairapproximationc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322356 A.U. after 1 cycles NFock= 1 Conv=0.72D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.10D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.67D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.65D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.28D-10 5.51D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-11 1.30D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.90D-12 4.23D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.87D-14 8.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16991 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10056 -1.03222 -0.95527 -0.87200 Alpha occ. eigenvalues -- -0.76462 -0.74764 -0.65470 -0.63079 -0.60686 Alpha occ. eigenvalues -- -0.57221 -0.52885 -0.50796 -0.50756 -0.50293 Alpha occ. eigenvalues -- -0.47900 -0.33721 -0.28098 Alpha virt. eigenvalues -- 0.14406 0.20692 0.28000 0.28800 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33096 0.34119 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41867 0.53025 0.53983 Alpha virt. eigenvalues -- 0.57306 0.57352 0.88002 0.88846 0.89377 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98263 1.06952 1.07131 Alpha virt. eigenvalues -- 1.07493 1.09165 1.12138 1.14702 1.20027 Alpha virt. eigenvalues -- 1.26122 1.28947 1.29578 1.31543 1.33175 Alpha virt. eigenvalues -- 1.34293 1.38375 1.40630 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45970 1.48845 1.61272 1.62725 1.67695 Alpha virt. eigenvalues -- 1.77738 1.95873 2.00061 2.28246 2.30830 Alpha virt. eigenvalues -- 2.75424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373365 0.387629 0.397092 0.438479 -0.112878 -0.042380 2 H 0.387629 0.471770 -0.024074 -0.044495 0.003387 -0.002379 3 H 0.397092 -0.024074 0.474325 -0.049679 0.000556 0.002272 4 C 0.438479 -0.044495 -0.049679 5.303897 0.438393 0.407704 5 C -0.112878 0.003387 0.000556 0.438393 5.373289 -0.042362 6 H -0.042380 -0.002379 0.002272 0.407704 -0.042362 0.468696 7 H 0.003387 -0.000062 -0.000042 -0.044479 0.387636 -0.002378 8 H 0.000556 -0.000042 0.001853 -0.049714 0.397086 0.002273 9 C -0.018445 0.000187 0.000461 -0.055873 0.093364 0.000217 10 H 0.000187 0.000000 -0.000011 0.001085 -0.010541 -0.000016 11 H 0.000461 -0.000011 -0.000005 -0.006402 -0.021055 0.000398 12 C -0.055864 0.001087 -0.006399 -0.052701 -0.055851 0.000010 13 C 0.093220 -0.010569 -0.021029 -0.055890 -0.018446 0.000218 14 H 0.000217 -0.000016 0.000397 0.000010 0.000217 0.000004 15 H -0.010550 -0.000294 -0.000563 0.001087 0.000187 -0.000016 16 H -0.021036 -0.000564 0.000960 -0.006404 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003387 0.000556 -0.018445 0.000187 0.000461 -0.055864 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001087 3 H -0.000042 0.001853 0.000461 -0.000011 -0.000005 -0.006399 4 C -0.044479 -0.049714 -0.055873 0.001085 -0.006402 -0.052701 5 C 0.387636 0.397086 0.093364 -0.010541 -0.021055 -0.055851 6 H -0.002378 0.002273 0.000217 -0.000016 0.000398 0.000010 7 H 0.471771 -0.024074 -0.010561 -0.000292 -0.000565 0.001085 8 H -0.024074 0.474382 -0.021045 -0.000564 0.000961 -0.006396 9 C -0.010561 -0.021045 5.373339 0.387637 0.397090 0.438378 10 H -0.000292 -0.000564 0.387637 0.471798 -0.024090 -0.044477 11 H -0.000565 0.000961 0.397090 -0.024090 0.474441 -0.049727 12 C 0.001085 -0.006396 0.438378 -0.044477 -0.049727 5.303864 13 C 0.000187 0.000461 -0.112855 0.003386 0.000555 0.438472 14 H -0.000016 0.000397 -0.042365 -0.002379 0.002274 0.407700 15 H 0.000000 -0.000011 0.003387 -0.000062 -0.000042 -0.044500 16 H -0.000011 -0.000005 0.000555 -0.000042 0.001853 -0.049693 13 14 15 16 1 C 0.093220 0.000217 -0.010550 -0.021036 2 H -0.010569 -0.000016 -0.000294 -0.000564 3 H -0.021029 0.000397 -0.000563 0.000960 4 C -0.055890 0.000010 0.001087 -0.006404 5 C -0.018446 0.000217 0.000187 0.000461 6 H 0.000218 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000397 -0.000011 -0.000005 9 C -0.112855 -0.042365 0.003387 0.000555 10 H 0.003386 -0.002379 -0.000062 -0.000042 11 H 0.000555 0.002274 -0.000042 0.001853 12 C 0.438472 0.407700 -0.044500 -0.049693 13 C 5.373420 -0.042377 0.387628 0.397095 14 H -0.042377 0.468700 -0.002380 0.002273 15 H 0.387628 -0.002380 0.471801 -0.024082 16 H 0.397095 0.002273 -0.024082 0.474369 Mulliken charges: 1 1 C -0.433441 2 H 0.218446 3 H 0.223886 4 C -0.225019 5 C -0.433444 6 H 0.207342 7 H 0.218414 8 H 0.223880 9 C -0.433473 10 H 0.218381 11 H 0.223863 12 C -0.224990 13 C -0.433476 14 H 0.207345 15 H 0.218411 16 H 0.223873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008891 4 C -0.017677 5 C 0.008851 9 C 0.008772 12 C -0.017645 13 C 0.008808 APT charges: 1 1 C 0.084287 2 H 0.018062 3 H -0.009691 4 C -0.212644 5 C 0.084295 6 H 0.027480 7 H 0.018023 8 H -0.009722 9 C 0.084229 10 H 0.018000 11 H -0.009768 12 C -0.212526 13 C 0.084210 14 H 0.027457 15 H 0.018035 16 H -0.009728 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092659 4 C -0.185163 5 C 0.092596 9 C 0.092462 12 C -0.185069 13 C 0.092516 Electronic spatial extent (au): = 569.8316 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.0009 Z= 0.0000 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3735 YY= -35.6428 ZZ= -36.8776 XY= -0.0001 XZ= 2.0279 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4089 YY= 3.3218 ZZ= 2.0871 XY= -0.0001 XZ= 2.0279 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0084 YYY= 0.0028 ZZZ= -0.0002 XYY= 0.0017 XXY= -0.0035 XXZ= 0.0021 XZZ= -0.0009 YZZ= 0.0025 YYZ= -0.0012 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5359 YYYY= -308.2402 ZZZZ= -86.4918 XXXY= -0.0008 XXXZ= 13.2513 YYYX= -0.0010 YYYZ= 0.0013 ZZZX= 2.6578 ZZZY= -0.0001 XXYY= -111.4706 XXZZ= -73.4489 YYZZ= -68.8233 XXYZ= 0.0003 YYXZ= 4.0258 ZZXY= 0.0003 N-N= 2.317693444019D+02 E-N=-1.001879658862D+03 KE= 2.312269139289D+02 Exact polarizability: 64.165 0.000 70.932 5.814 0.000 49.756 Approx polarizability: 63.878 0.000 69.178 7.408 0.000 45.870 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 --- -818.0332 -3.8811 -3.0194 -0.0006 -0.0002 0.0001 Low frequencies --- 3.9400 209.5815 396.2521 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0545669 2.5576675 0.4525945 Diagonal vibrational hyperpolarizability: 0.0100339 -0.0023841 0.0117964 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 -- -818.0332 209.5815 396.2521 Red. masses -- 9.8823 2.2188 6.7666 Frc consts -- 3.8963 0.0574 0.6260 IR Inten -- 5.8830 1.5753 0.0000 Raman Activ -- 0.0000 0.0000 16.8497 Depolar (P) -- 0.3532 0.5872 0.3855 Depolar (U) -- 0.5220 0.7400 0.5565 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.24 -0.01 -0.02 3 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 4 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 5 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 10 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 11 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 13 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 16 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.3174 422.0468 497.0620 Red. masses -- 4.3768 1.9980 1.8038 Frc consts -- 0.4534 0.2097 0.2626 IR Inten -- 0.0000 6.3533 0.0000 Raman Activ -- 17.2022 0.0000 3.8826 Depolar (P) -- 0.7500 0.7145 0.5418 Depolar (U) -- 0.8571 0.8335 0.7028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 2 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 3 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 5 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 10 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 11 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 13 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.2390 575.0069 876.2566 Red. masses -- 1.5772 2.6379 1.5998 Frc consts -- 0.2593 0.5139 0.7237 IR Inten -- 1.2948 0.0000 169.4643 Raman Activ -- 0.0000 36.2470 0.1515 Depolar (P) -- 0.7163 0.7496 0.7221 Depolar (U) -- 0.8347 0.8569 0.8386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.00 2 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 0.32 0.03 -0.09 3 1 -0.19 0.27 0.01 -0.11 0.11 0.09 -0.12 0.02 0.03 4 6 0.10 0.00 0.05 0.22 0.00 0.02 -0.13 0.00 0.01 5 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.00 6 1 0.36 0.00 -0.06 0.58 0.00 -0.13 0.27 0.00 -0.15 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 0.32 -0.03 -0.09 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 -0.12 -0.02 0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 0.04 -0.03 0.01 10 1 0.00 -0.03 -0.24 0.06 0.01 0.02 0.40 0.03 -0.13 11 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 -0.16 0.04 0.04 12 6 0.10 0.00 0.05 -0.22 0.00 -0.02 -0.16 0.00 0.02 13 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 0.04 0.03 0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 0.38 0.00 -0.20 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 0.40 -0.03 -0.13 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 -0.16 -0.04 0.04 10 11 12 A A A Frequencies -- 876.6691 905.4731 909.7798 Red. masses -- 1.3942 1.1817 1.1449 Frc consts -- 0.6313 0.5708 0.5583 IR Inten -- 2.6764 30.2316 0.0001 Raman Activ -- 9.5963 0.0000 0.7401 Depolar (P) -- 0.7220 0.7221 0.7500 Depolar (U) -- 0.8386 0.8386 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 2 1 -0.35 0.02 0.17 -0.42 -0.02 0.17 0.21 -0.11 -0.26 3 1 0.15 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 4 6 0.13 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 5 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 6 1 -0.45 0.00 0.18 0.00 -0.11 0.00 0.00 0.06 0.00 7 1 -0.35 -0.01 0.17 0.42 -0.02 -0.17 -0.21 -0.11 0.26 8 1 0.15 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 9 6 0.00 -0.03 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 10 1 0.26 -0.02 -0.14 -0.42 -0.02 0.17 -0.21 0.11 0.26 11 1 -0.12 0.05 0.03 -0.18 -0.03 0.05 0.29 -0.20 -0.07 12 6 -0.09 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 13 6 0.00 0.03 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 14 1 0.37 0.00 -0.14 0.00 -0.11 0.00 0.00 -0.06 0.00 15 1 0.26 0.02 -0.14 0.42 -0.02 -0.17 0.21 0.11 -0.25 16 1 -0.12 -0.05 0.03 0.18 -0.03 -0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.2689 1087.1159 1097.1057 Red. masses -- 1.2974 1.9477 1.2731 Frc consts -- 0.7942 1.3562 0.9029 IR Inten -- 3.4636 0.0001 38.2886 Raman Activ -- 0.0000 36.5397 0.0002 Depolar (P) -- 0.0609 0.1283 0.1248 Depolar (U) -- 0.1149 0.2274 0.2220 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 3 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 6 1 0.00 0.20 0.00 0.33 0.00 -0.18 -0.42 0.00 0.16 7 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 8 1 0.24 0.29 -0.10 -0.03 0.09 0.01 -0.25 -0.08 0.05 9 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 10 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 11 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 14 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 15 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 16 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.5215 1135.3172 1137.5116 Red. masses -- 1.0523 1.7036 1.0262 Frc consts -- 0.7605 1.2938 0.7823 IR Inten -- 0.0000 4.2871 2.7832 Raman Activ -- 3.5652 0.0000 0.0000 Depolar (P) -- 0.7500 0.6560 0.7019 Depolar (U) -- 0.8571 0.7922 0.8248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 2 1 0.26 0.16 0.10 0.31 0.27 0.10 -0.24 -0.12 -0.06 3 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 4 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 5 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 6 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 7 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 8 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 1 -0.26 -0.16 -0.10 0.31 0.27 0.09 -0.24 -0.12 -0.05 11 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 12 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 13 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 14 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1165.0306 1222.1000 1247.5936 Red. masses -- 1.2573 1.1710 1.2330 Frc consts -- 1.0055 1.0304 1.1307 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0088 12.7015 7.7056 Depolar (P) -- 0.6653 0.0871 0.7500 Depolar (U) -- 0.7990 0.1602 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 2 1 0.40 0.20 0.00 -0.03 -0.02 -0.01 -0.34 -0.06 0.09 3 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 7 1 0.40 -0.20 0.00 -0.03 0.02 -0.01 0.34 -0.06 -0.09 8 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 10 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.07 -0.09 11 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 15 1 -0.40 0.20 0.00 0.03 -0.02 0.01 -0.34 0.06 0.09 16 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.3867 1367.7828 1391.4754 Red. masses -- 1.3420 1.4592 1.8710 Frc consts -- 1.2701 1.6084 2.1343 IR Inten -- 6.2188 2.9377 0.0000 Raman Activ -- 0.0000 0.0000 23.9050 Depolar (P) -- 0.2841 0.2413 0.2112 Depolar (U) -- 0.4425 0.3888 0.3487 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 3 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 -0.40 0.08 0.06 0.20 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 11 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 0.19 0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8099 1414.3766 1575.2154 Red. masses -- 1.3656 1.9614 1.4010 Frc consts -- 1.6037 2.3117 2.0481 IR Inten -- 0.0000 1.1692 4.8996 Raman Activ -- 26.0947 0.0002 0.0000 Depolar (P) -- 0.7500 0.7303 0.2594 Depolar (U) -- 0.8571 0.8441 0.4119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 2 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 3 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 7 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 10 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 11 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 15 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9842 1677.6979 1679.4628 Red. masses -- 1.2443 1.4317 1.2231 Frc consts -- 1.8909 2.3743 2.0325 IR Inten -- 0.0000 0.2009 11.5280 Raman Activ -- 18.2939 0.0001 0.0026 Depolar (P) -- 0.7500 0.7039 0.7438 Depolar (U) -- 0.8571 0.8263 0.8531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 2 1 0.07 0.19 0.29 -0.01 0.08 0.28 0.07 0.15 0.33 3 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.08 0.33 -0.05 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 5 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 7 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 8 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 9 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 10 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 11 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 12 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 13 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.31 16 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.32 -0.04 31 32 33 A A A Frequencies -- 1680.7149 1731.8972 3299.1183 Red. masses -- 1.2184 2.5153 1.0604 Frc consts -- 2.0279 4.4451 6.8003 IR Inten -- 0.0017 0.0000 18.9858 Raman Activ -- 18.7709 3.3011 0.0078 Depolar (P) -- 0.7470 0.7500 0.2123 Depolar (U) -- 0.8552 0.8571 0.3503 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 -0.02 -0.12 -0.03 0.00 0.03 0.01 2 1 -0.06 -0.15 -0.32 0.03 0.02 0.22 0.11 -0.32 0.16 3 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 4 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 6 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 7 1 -0.06 0.15 -0.32 -0.03 0.02 -0.22 0.11 0.32 0.17 8 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.25 9 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 0.03 0.01 10 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.32 0.17 11 1 -0.07 0.33 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.26 12 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 14 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 15 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.32 0.17 16 1 -0.07 -0.33 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.26 34 35 36 A A A Frequencies -- 3299.6077 3303.9335 3305.9833 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7923 6.8391 6.8071 IR Inten -- 0.0014 0.0009 42.2186 Raman Activ -- 48.7892 149.3663 0.0010 Depolar (P) -- 0.7500 0.2680 0.7470 Depolar (U) -- 0.8571 0.4228 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 2 1 0.11 -0.32 0.17 -0.10 0.30 -0.15 -0.11 0.31 -0.16 3 1 -0.05 -0.01 -0.32 0.04 0.01 0.23 0.06 0.02 0.34 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 6 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 7 1 -0.11 -0.32 -0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 8 1 0.05 -0.01 0.32 0.04 -0.01 0.23 -0.06 0.02 -0.33 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 -0.11 0.32 -0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 11 1 0.05 0.01 0.32 -0.04 -0.01 -0.23 0.05 0.02 0.33 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 14 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 15 1 0.11 0.32 0.17 0.10 0.29 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.32 -0.04 0.01 -0.23 -0.05 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.8721 3319.4457 3372.3976 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0351 7.4688 IR Inten -- 26.5430 0.0000 6.2309 Raman Activ -- 0.0003 319.8821 0.0051 Depolar (P) -- 0.1399 0.1416 0.7496 Depolar (U) -- 0.2455 0.2480 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 2 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 3 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 0.06 0.03 0.36 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 8 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 -0.06 0.03 -0.36 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 11 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 0.06 0.03 0.36 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3378.0293 3378.4000 3382.9170 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4884 7.4990 IR Inten -- 0.0035 0.0005 43.3015 Raman Activ -- 124.7015 93.1868 0.0093 Depolar (P) -- 0.6439 0.7500 0.6139 Depolar (U) -- 0.7834 0.8571 0.7608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 1 0.09 -0.28 0.13 0.10 -0.28 0.14 -0.09 0.27 -0.13 3 1 0.06 0.03 0.34 0.06 0.03 0.38 -0.06 -0.03 -0.37 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 6 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.10 0.29 0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.37 9 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 10 1 -0.09 0.28 -0.14 -0.10 0.28 -0.13 -0.09 0.27 -0.13 11 1 -0.06 -0.03 -0.34 -0.06 -0.03 -0.38 -0.06 -0.03 -0.36 12 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 14 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.10 -0.29 -0.14 0.09 0.27 0.13 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.36 0.05 -0.03 0.37 -0.06 0.03 -0.36 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12735 447.30075 730.07534 X 0.99990 0.00000 0.01384 Y 0.00000 1.00000 0.00000 Z -0.01384 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19364 0.11864 Rotational constants (GHZ): 4.59073 4.03474 2.47199 1 imaginary frequencies ignored. Zero-point vibrational energy 400717.6 (Joules/Mol) 95.77381 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.54 570.12 603.30 607.23 715.16 (Kelvin) 760.02 827.31 1260.74 1261.33 1302.77 1308.97 1466.50 1564.12 1578.49 1593.47 1633.47 1636.62 1676.22 1758.33 1795.01 1823.48 1967.93 2002.02 2031.28 2034.97 2266.38 2310.65 2413.83 2416.37 2418.17 2491.81 4746.69 4747.39 4753.62 4756.57 4772.23 4775.94 4852.12 4860.22 4860.76 4867.26 Zero-point correction= 0.152625 (Hartree/Particle) Thermal correction to Energy= 0.157984 Thermal correction to Enthalpy= 0.158928 Thermal correction to Gibbs Free Energy= 0.124120 Sum of electronic and zero-point Energies= -231.466697 Sum of electronic and thermal Energies= -231.461338 Sum of electronic and thermal Enthalpies= -231.460394 Sum of electronic and thermal Free Energies= -231.495202 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.846 73.259 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.884 7.776 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.810636D-57 -57.091174 -131.457286 Total V=0 0.129251D+14 13.111435 30.190196 Vib (Bot) 0.216238D-69 -69.665068 -160.409747 Vib (Bot) 1 0.947839D+00 -0.023265 -0.053570 Vib (Bot) 2 0.451036D+00 -0.345789 -0.796208 Vib (Bot) 3 0.418969D+00 -0.377818 -0.869959 Vib (Bot) 4 0.415391D+00 -0.381543 -0.878535 Vib (Bot) 5 0.331510D+00 -0.479503 -1.104096 Vib (Bot) 6 0.303255D+00 -0.518192 -1.193181 Vib (Bot) 7 0.266333D+00 -0.574575 -1.323007 Vib (V=0) 0.344779D+01 0.537541 1.237735 Vib (V=0) 1 0.157163D+01 0.196351 0.452116 Vib (V=0) 2 0.117337D+01 0.069437 0.159884 Vib (V=0) 3 0.115233D+01 0.061577 0.141786 Vib (V=0) 4 0.115004D+01 0.060712 0.139795 Vib (V=0) 5 0.109992D+01 0.041359 0.095234 Vib (V=0) 6 0.108478D+01 0.035340 0.081374 Vib (V=0) 7 0.106651D+01 0.027965 0.064391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128262D+06 5.108097 11.761827 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032169 -0.000044875 0.000020156 2 1 0.000000850 0.000013286 0.000028265 3 1 0.000028599 -0.000008728 0.000008542 4 6 0.000016403 0.000054320 0.000015977 5 6 0.000003051 0.000010209 0.000004177 6 1 0.000003234 0.000005544 -0.000012021 7 1 -0.000000892 0.000004971 -0.000005421 8 1 0.000004131 -0.000000256 0.000023521 9 6 -0.000019528 -0.000038016 -0.000050014 10 1 0.000006879 0.000012179 0.000036148 11 1 -0.000007917 -0.000007002 -0.000006010 12 6 -0.000017300 -0.000043668 -0.000016443 13 6 -0.000014512 0.000047293 -0.000071934 14 1 0.000011037 0.000000044 0.000022284 15 1 -0.000001233 -0.000012290 0.000006257 16 1 0.000019368 0.000006988 -0.000003484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071934 RMS 0.000023778 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037265 RMS 0.000011164 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 --- -0.05422 0.00545 0.01042 0.01093 0.01252 Eigenvalues --- 0.01557 0.02045 0.02552 0.02682 0.02985 Eigenvalues --- 0.03443 0.04267 0.04835 0.05230 0.05709 Eigenvalues --- 0.06251 0.06407 0.06699 0.07357 0.07599 Eigenvalues --- 0.08286 0.09271 0.10147 0.11738 0.13882 Eigenvalues --- 0.14556 0.15360 0.16431 0.34176 0.35013 Eigenvalues --- 0.36483 0.36677 0.38859 0.38931 0.39169 Eigenvalues --- 0.39533 0.39579 0.39680 0.39743 0.45916 Eigenvalues --- 0.51507 0.54384 Eigenvectors required to have negative eigenvalues: R4 R10 R5 R11 D1 1 0.46290 -0.42084 0.23446 -0.21615 -0.17758 D2 D32 D33 D29 R3 1 -0.17412 -0.16449 -0.14971 0.14472 -0.14168 Angle between quadratic step and forces= 47.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025993 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03333 R2 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R3 2.62533 -0.00001 0.00000 0.00001 0.00001 2.62534 R4 3.81720 0.00004 0.00000 0.00086 0.00086 3.81806 R5 4.64195 0.00003 0.00000 0.00136 0.00136 4.64331 R6 2.62545 -0.00002 0.00000 -0.00012 -0.00012 2.62534 R7 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R8 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R9 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R10 3.81711 0.00003 0.00000 0.00096 0.00096 3.81806 R11 4.64358 -0.00001 0.00000 -0.00028 -0.00028 4.64331 R12 4.97398 -0.00001 0.00000 -0.00081 -0.00081 4.97317 R13 2.03336 0.00001 0.00000 -0.00003 -0.00003 2.03333 R14 2.03002 0.00001 0.00000 0.00000 0.00000 2.03002 R15 2.62544 -0.00001 0.00000 -0.00011 -0.00011 2.62534 R16 2.62540 -0.00003 0.00000 -0.00006 -0.00006 2.62534 R17 2.03306 -0.00001 0.00000 0.00000 0.00000 2.03306 R18 2.03337 0.00000 0.00000 -0.00004 -0.00004 2.03333 R19 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 A1 1.98648 0.00000 0.00000 0.00003 0.00003 1.98651 A2 2.07693 0.00002 0.00000 0.00014 0.00014 2.07707 A3 2.07508 -0.00002 0.00000 -0.00034 -0.00034 2.07474 A4 1.68323 0.00001 0.00000 -0.00007 -0.00007 1.68316 A5 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A6 2.10305 0.00001 0.00000 0.00009 0.00009 2.10314 A7 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A8 2.06293 -0.00001 0.00000 -0.00011 -0.00011 2.06283 A9 2.07697 0.00000 0.00000 0.00010 0.00010 2.07707 A10 2.07474 0.00000 0.00000 0.00001 0.00001 2.07474 A11 1.77778 -0.00001 0.00000 -0.00016 -0.00016 1.77762 A12 2.22235 -0.00001 0.00000 -0.00007 -0.00007 2.22228 A13 1.98648 0.00000 0.00000 0.00004 0.00004 1.98651 A14 1.75548 0.00000 0.00000 -0.00020 -0.00020 1.75528 A15 1.68306 0.00002 0.00000 0.00010 0.00010 1.68316 A16 1.43557 0.00001 0.00000 0.00011 0.00011 1.43568 A17 1.68303 0.00001 0.00000 0.00013 0.00013 1.68316 A18 1.77786 0.00000 0.00000 -0.00024 -0.00024 1.77762 A19 1.98629 0.00001 0.00000 0.00022 0.00022 1.98651 A20 2.07695 0.00000 0.00000 0.00013 0.00013 2.07707 A21 2.07464 0.00000 0.00000 0.00010 0.00010 2.07474 A22 1.20054 0.00002 0.00000 0.00062 0.00062 1.20116 A23 2.10311 0.00001 0.00000 0.00003 0.00003 2.10314 A24 2.06294 -0.00001 0.00000 -0.00011 -0.00011 2.06283 A25 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A26 1.77768 0.00000 0.00000 -0.00006 -0.00006 1.77762 A27 1.75541 0.00000 0.00000 -0.00012 -0.00012 1.75528 A28 1.68326 0.00000 0.00000 -0.00010 -0.00010 1.68316 A29 2.22251 -0.00001 0.00000 -0.00023 -0.00023 2.22228 A30 1.51989 0.00000 0.00000 -0.00008 -0.00008 1.51981 A31 1.43561 0.00001 0.00000 0.00008 0.00008 1.43568 A32 2.07681 0.00002 0.00000 0.00027 0.00027 2.07707 A33 2.07495 -0.00002 0.00000 -0.00020 -0.00020 2.07474 A34 1.98642 0.00000 0.00000 0.00009 0.00009 1.98651 D1 3.10227 0.00000 0.00000 0.00041 0.00041 3.10268 D2 0.31511 0.00001 0.00000 0.00046 0.00046 0.31556 D3 -0.62515 -0.00001 0.00000 0.00011 0.00011 -0.62503 D4 2.87087 0.00000 0.00000 0.00016 0.00016 2.87103 D5 1.19496 -0.00001 0.00000 -0.00008 -0.00008 1.19487 D6 -1.59221 0.00000 0.00000 -0.00003 -0.00003 -1.59224 D7 1.15843 0.00000 0.00000 -0.00004 -0.00004 1.15839 D8 -0.98638 -0.00002 0.00000 -0.00026 -0.00026 -0.98664 D9 -3.00660 -0.00002 0.00000 -0.00030 -0.00030 -3.00690 D10 -0.95984 0.00002 0.00000 0.00034 0.00034 -0.95950 D11 -3.10465 0.00001 0.00000 0.00012 0.00012 -3.10453 D12 1.15832 0.00000 0.00000 0.00008 0.00008 1.15839 D13 -3.10276 0.00000 0.00000 0.00008 0.00008 -3.10268 D14 0.62523 0.00001 0.00000 -0.00020 -0.00020 0.62503 D15 -1.19465 0.00000 0.00000 -0.00022 -0.00022 -1.19487 D16 -1.17449 0.00000 0.00000 -0.00032 -0.00032 -1.17482 D17 -0.31562 0.00000 0.00000 0.00005 0.00005 -0.31556 D18 -2.87081 0.00001 0.00000 -0.00023 -0.00023 -2.87103 D19 1.59249 -0.00001 0.00000 -0.00025 -0.00025 1.59224 D20 1.61265 0.00000 0.00000 -0.00035 -0.00035 1.61230 D21 -1.15870 0.00000 0.00000 0.00030 0.00030 -1.15839 D22 0.95911 0.00000 0.00000 0.00039 0.00039 0.95950 D23 0.98635 0.00000 0.00000 0.00029 0.00029 0.98664 D24 3.10416 0.00000 0.00000 0.00037 0.00037 3.10453 D25 3.00659 0.00000 0.00000 0.00031 0.00031 3.00690 D26 -1.15878 0.00000 0.00000 0.00039 0.00039 -1.15839 D27 0.82269 0.00001 0.00000 0.00016 0.00016 0.82285 D28 -1.40008 0.00000 0.00000 0.00007 0.00007 -1.40001 D29 2.30031 -0.00002 0.00000 -0.00075 -0.00075 2.29956 D30 -1.19441 -0.00001 0.00000 -0.00047 -0.00047 -1.19487 D31 1.59302 -0.00002 0.00000 -0.00077 -0.00077 1.59224 D32 -3.10315 0.00002 0.00000 0.00047 0.00047 -3.10268 D33 -0.31572 0.00001 0.00000 0.00016 0.00016 -0.31556 D34 0.62546 0.00000 0.00000 -0.00043 -0.00043 0.62503 D35 -2.87030 0.00000 0.00000 -0.00074 -0.00074 -2.87103 D36 1.19470 -0.00001 0.00000 0.00017 0.00017 1.19487 D37 1.17466 -0.00001 0.00000 0.00015 0.00015 1.17482 D38 3.10259 0.00000 0.00000 0.00009 0.00009 3.10268 D39 -0.62543 0.00000 0.00000 0.00040 0.00040 -0.62503 D40 -1.59274 0.00000 0.00000 0.00050 0.00050 -1.59224 D41 -1.61278 0.00000 0.00000 0.00048 0.00048 -1.61230 D42 0.31514 0.00001 0.00000 0.00042 0.00042 0.31556 D43 2.87031 0.00001 0.00000 0.00073 0.00073 2.87103 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000777 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-1.214470D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.02 -DE/DX = 0.0 ! ! R5 R(2,13) 2.4564 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R8 R(5,7) 1.076 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(5,9) 2.0199 -DE/DX = 0.0 ! ! R11 R(5,10) 2.4573 -DE/DX = 0.0 ! ! R12 R(7,10) 2.6321 -DE/DX = 0.0 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R18 R(13,15) 1.076 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8171 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.9996 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8933 -DE/DX = 0.0 ! ! A4 A(3,1,13) 96.4417 -DE/DX = 0.0 ! ! A5 A(4,1,13) 101.8501 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.4961 -DE/DX = 0.0 ! ! A7 A(1,4,6) 118.1909 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.1974 -DE/DX = 0.0 ! ! A9 A(4,5,7) 119.0017 -DE/DX = 0.0 ! ! A10 A(4,5,8) 118.8737 -DE/DX = 0.0 ! ! A11 A(4,5,9) 101.8592 -DE/DX = 0.0 ! ! A12 A(4,5,10) 127.3312 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8167 -DE/DX = 0.0 ! ! A14 A(7,5,9) 100.5818 -DE/DX = 0.0 ! ! A15 A(8,5,9) 96.4324 -DE/DX = 0.0 ! ! A16 A(8,5,10) 82.2521 -DE/DX = 0.0 ! ! A17 A(5,9,11) 96.4308 -DE/DX = 0.0 ! ! A18 A(5,9,12) 101.864 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.806 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0003 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8683 -DE/DX = 0.0 ! ! A22 A(7,10,9) 68.7857 -DE/DX = 0.0 ! ! A23 A(9,12,13) 120.4994 -DE/DX = 0.0 ! ! A24 A(9,12,14) 118.1979 -DE/DX = 0.0 ! ! A25 A(13,12,14) 118.1921 -DE/DX = 0.0 ! ! A26 A(1,13,12) 101.8538 -DE/DX = 0.0 ! ! A27 A(1,13,15) 100.5773 -DE/DX = 0.0 ! ! A28 A(1,13,16) 96.4437 -DE/DX = 0.0 ! ! A29 A(2,13,12) 127.3405 -DE/DX = 0.0 ! ! A30 A(2,13,15) 87.0833 -DE/DX = 0.0 ! ! A31 A(2,13,16) 82.2544 -DE/DX = 0.0 ! ! A32 A(12,13,15) 118.9924 -DE/DX = 0.0 ! ! A33 A(12,13,16) 118.8856 -DE/DX = 0.0 ! ! A34 A(15,13,16) 113.8138 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.7472 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 18.0543 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -35.8182 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.4889 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 68.466 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -91.2269 -DE/DX = 0.0 ! ! D7 D(3,1,13,12) 66.3732 -DE/DX = 0.0 ! ! D8 D(3,1,13,15) -56.5156 -DE/DX = 0.0 ! ! D9 D(3,1,13,16) -172.2656 -DE/DX = 0.0 ! ! D10 D(4,1,13,12) -54.9946 -DE/DX = 0.0 ! ! D11 D(4,1,13,15) -177.8833 -DE/DX = 0.0 ! ! D12 D(4,1,13,16) 66.3666 -DE/DX = 0.0 ! ! D13 D(1,4,5,7) -177.7752 -DE/DX = 0.0 ! ! D14 D(1,4,5,8) 35.8233 -DE/DX = 0.0 ! ! D15 D(1,4,5,9) -68.4484 -DE/DX = 0.0 ! ! D16 D(1,4,5,10) -67.2935 -DE/DX = 0.0 ! ! D17 D(6,4,5,7) -18.0836 -DE/DX = 0.0 ! ! D18 D(6,4,5,8) -164.4851 -DE/DX = 0.0 ! ! D19 D(6,4,5,9) 91.2432 -DE/DX = 0.0 ! ! D20 D(6,4,5,10) 92.3981 -DE/DX = 0.0 ! ! D21 D(4,5,9,11) -66.3885 -DE/DX = 0.0 ! ! D22 D(4,5,9,12) 54.953 -DE/DX = 0.0 ! ! D23 D(7,5,9,11) 56.5139 -DE/DX = 0.0 ! ! D24 D(7,5,9,12) 177.8555 -DE/DX = 0.0 ! ! D25 D(8,5,9,11) 172.265 -DE/DX = 0.0 ! ! D26 D(8,5,9,12) -66.3935 -DE/DX = 0.0 ! ! D27 D(9,7,10,5) 47.1368 -DE/DX = 0.0 ! ! D28 D(11,9,10,7) -80.2184 -DE/DX = 0.0 ! ! D29 D(12,9,10,7) 131.7979 -DE/DX = 0.0 ! ! D30 D(5,9,12,13) -68.4345 -DE/DX = 0.0 ! ! D31 D(5,9,12,14) 91.2733 -DE/DX = 0.0 ! ! D32 D(10,9,12,13) -177.7975 -DE/DX = 0.0 ! ! D33 D(10,9,12,14) -18.0897 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) 35.8363 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) -164.4559 -DE/DX = 0.0 ! ! D36 D(9,12,13,1) 68.4515 -DE/DX = 0.0 ! ! D37 D(9,12,13,2) 67.3032 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) 177.7653 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) -35.8346 -DE/DX = 0.0 ! ! D40 D(14,12,13,1) -91.2575 -DE/DX = 0.0 ! ! D41 D(14,12,13,2) -92.4058 -DE/DX = 0.0 ! ! D42 D(14,12,13,15) 18.0563 -DE/DX = 0.0 ! ! D43 D(14,12,13,16) 164.4565 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RHF|3-21G|C6H10|AD4812|18-Nov-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-2.416223882,0.9193142231,-0.0505968637|H,-3. 2236508091,0.4049305563,0.4405564947|H,-2.4992797154,1.9897964391,-0.0 163683658|C,-1.1517792703,0.3437806507,-0.0501935184|C,-0.0974083752,0 .9578472113,-0.7146193371|H,-1.0713634026,-0.7062303644,0.1699667626|H ,0.8630847017,0.4730636907,-0.7293138283|H,-0.0419799493,2.0306451659, -0.719851426|C,-0.6473082352,0.7502347004,-2.6471321128|H,0.1597509956 ,1.2644579122,-3.1390946419|H,-0.5643079832,-0.3202424403,-2.681507452 |C,-1.9120268806,1.3253098257,-2.6475866865|C,-2.9661741362,0.71101322 82,-1.9830751833|H,-1.9930045538,2.375195874,-2.8681282214|H,-3.926731 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SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 18 17:33:46 2015.