Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 908. 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 06-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\g) chair b3lyp-631g.chk Default route: MaxDisk=10GB -------------------------------------------------- # opt=(calcfc,ts) b3lyp/6-31g(d) geom=connectivity -------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- g) chair b3lyp-631g ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97723 -1.20589 0.25738 H -1.30117 -2.12599 -0.19687 H -0.8224 -1.27686 1.31803 C -1.41244 0. -0.27781 H -1.80446 -0.00047 -1.27969 C -0.97694 1.20651 0.25615 H -0.82367 1.27899 1.31695 H -1.30084 2.12587 -0.19968 C 0.97743 1.20613 -0.2561 H 1.30185 2.12506 0.20005 H 0.82425 1.27883 -1.31688 C 1.4124 -0.0006 0.27765 H 1.80471 -0.00124 1.27943 C 0.9767 -1.20627 -0.25737 H 0.82204 -1.27726 -1.31803 H 1.30019 -2.12625 0.19729 Add virtual bond connecting atoms C9 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C1 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0206 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3894 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0761 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.0204 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3891 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8098 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0313 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 100.5683 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8729 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 96.4387 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.8271 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1986 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.4984 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1952 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.8682 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.9969 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 101.8647 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8037 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 96.4516 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 100.599 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 100.6035 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 96.4542 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 101.865 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.817 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.9811 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8671 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1897 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.5101 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1956 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 101.8305 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 96.4492 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 100.5586 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.8679 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.0156 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8289 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -18.0873 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -177.8041 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -164.5268 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 35.7563 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 91.2142 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -68.5027 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) 177.9699 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 56.6318 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -59.1315 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) -66.2875 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 172.3744 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 56.6111 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 55.0519 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -66.2863 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 177.9505 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -35.8562 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 177.7892 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 68.4399 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 164.4263 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 18.0717 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -91.2776 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) -177.7879 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) 66.4503 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -54.8976 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) -56.4397 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -172.2016 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) 66.4506 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) 59.3066 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) -56.4553 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -177.8032 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) -91.2972 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) 68.4299 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 18.0512 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 177.7783 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 164.4038 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -35.8691 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) -68.4942 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 35.7775 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -177.7796 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) 91.2317 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -164.4966 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -18.0537 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977232 -1.205887 0.257379 2 1 0 -1.301169 -2.125986 -0.196868 3 1 0 -0.822401 -1.276864 1.318032 4 6 0 -1.412440 0.000000 -0.277812 5 1 0 -1.804464 -0.000465 -1.279693 6 6 0 -0.976940 1.206514 0.256149 7 1 0 -0.823673 1.278989 1.316948 8 1 0 -1.300844 2.125869 -0.199678 9 6 0 0.977432 1.206132 -0.256096 10 1 0 1.301852 2.125062 0.200054 11 1 0 0.824246 1.278834 -1.316880 12 6 0 1.412400 -0.000601 0.277650 13 1 0 1.804709 -0.001236 1.279425 14 6 0 0.976700 -1.206273 -0.257370 15 1 0 0.822039 -1.277260 -1.318027 16 1 0 1.300187 -2.126252 0.197294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076038 0.000000 3 H 1.074242 1.801430 0.000000 4 C 1.389244 2.130434 2.127263 0.000000 5 H 2.121307 2.437961 3.056439 1.075848 0.000000 6 C 2.412401 3.378743 2.705299 1.389407 2.121416 7 H 2.705712 3.756793 2.555854 2.127374 3.056386 8 H 3.378494 4.251856 3.756454 2.130229 2.437491 9 C 3.146777 4.037145 3.447107 2.677072 3.200402 10 H 4.036426 5.000467 4.163583 3.480176 4.044344 11 H 3.449268 4.167087 4.023158 2.778101 2.923714 12 C 2.676465 3.479351 2.775892 2.878934 3.574008 13 H 3.199212 4.042336 2.920689 3.574218 4.424389 14 C 2.020598 2.457279 2.392413 2.676472 3.199061 15 H 2.392566 2.546634 3.106926 2.776029 2.920649 16 H 2.457096 2.631049 2.546153 3.479227 4.042192 6 7 8 9 10 6 C 0.000000 7 H 1.074262 0.000000 8 H 1.076060 1.801403 0.000000 9 C 2.020387 2.392437 2.457568 0.000000 10 H 2.457594 2.545810 2.633213 1.075990 0.000000 11 H 2.392472 3.106877 2.545902 1.074251 1.801471 12 C 2.677038 2.778041 3.480145 1.389348 2.129950 13 H 3.200519 2.923829 4.044352 2.121308 2.437017 14 C 3.146737 3.449108 4.036546 2.412405 3.378277 15 H 3.447244 4.023167 4.163967 2.705380 3.756406 16 H 4.036843 4.166542 5.000348 3.378538 4.251315 11 12 13 14 15 11 H 0.000000 12 C 2.127300 0.000000 13 H 3.056254 1.075853 0.000000 14 C 2.705838 1.389146 2.121191 0.000000 15 H 2.556095 2.127104 3.056245 1.074222 0.000000 16 H 3.756841 2.130127 2.437467 1.075976 1.801558 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 0.977232 -1.205887 -0.257379 2 1 0 1.301169 -2.125986 0.196868 3 1 0 0.822401 -1.276864 -1.318032 4 6 0 1.412440 0.000000 0.277812 5 1 0 1.804464 -0.000465 1.279693 6 6 0 0.976940 1.206514 -0.256149 7 1 0 0.823673 1.278989 -1.316948 8 1 0 1.300844 2.125869 0.199678 9 6 0 -0.977432 1.206132 0.256096 10 1 0 -1.301852 2.125062 -0.200054 11 1 0 -0.824246 1.278834 1.316880 12 6 0 -1.412400 -0.000601 -0.277650 13 1 0 -1.804709 -0.001236 -1.279425 14 6 0 -0.976700 -1.206273 0.257370 15 1 0 -0.822039 -1.277260 1.318027 16 1 0 -1.300187 -2.126252 -0.197294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905385 4.0335727 2.4715651 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7554188186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554472330 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-01 1.51D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-02 4.53D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.92D-05 1.66D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.59D-07 8.07D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-10 1.66D-06. 24 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.65D-14 5.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 249 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18065 -10.18064 -10.18062 -10.18062 -10.16429 Alpha occ. eigenvalues -- -10.16426 -0.80945 -0.75411 -0.69865 -0.63359 Alpha occ. eigenvalues -- -0.55679 -0.54559 -0.47459 -0.45425 -0.43560 Alpha occ. eigenvalues -- -0.40535 -0.37427 -0.36278 -0.35923 -0.35145 Alpha occ. eigenvalues -- -0.33792 -0.25146 -0.19861 Alpha virt. eigenvalues -- 0.00314 0.05040 0.11105 0.11489 0.13352 Alpha virt. eigenvalues -- 0.14415 0.15286 0.15849 0.19327 0.19532 Alpha virt. eigenvalues -- 0.20365 0.20556 0.22945 0.31507 0.32009 Alpha virt. eigenvalues -- 0.36211 0.36527 0.50413 0.50715 0.51347 Alpha virt. eigenvalues -- 0.52543 0.57459 0.57526 0.60770 0.63216 Alpha virt. eigenvalues -- 0.63420 0.65710 0.67290 0.73329 0.75324 Alpha virt. eigenvalues -- 0.80033 0.81749 0.82569 0.85333 0.87109 Alpha virt. eigenvalues -- 0.87619 0.88492 0.91302 0.95028 0.95387 Alpha virt. eigenvalues -- 0.96035 0.97170 0.99102 1.07669 1.17178 Alpha virt. eigenvalues -- 1.18939 1.22716 1.23584 1.37990 1.39788 Alpha virt. eigenvalues -- 1.41923 1.54309 1.56228 1.56306 1.73338 Alpha virt. eigenvalues -- 1.74436 1.74771 1.79723 1.81793 1.90177 Alpha virt. eigenvalues -- 1.99379 2.02593 2.04840 2.07414 2.08751 Alpha virt. eigenvalues -- 2.10247 2.24495 2.27053 2.27317 2.27762 Alpha virt. eigenvalues -- 2.30194 2.30988 2.33053 2.50893 2.54266 Alpha virt. eigenvalues -- 2.60298 2.60510 2.77891 2.81346 2.86795 Alpha virt. eigenvalues -- 2.89754 4.17402 4.27042 4.28235 4.41851 Alpha virt. eigenvalues -- 4.42268 4.51020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088303 0.362188 0.377040 0.566776 -0.054905 -0.046225 2 H 0.362188 0.574598 -0.042457 -0.028253 -0.007548 0.005821 3 H 0.377040 -0.042457 0.571816 -0.033462 0.005998 -0.009277 4 C 0.566776 -0.028253 -0.033462 4.786416 0.379947 0.566534 5 H -0.054905 -0.007548 0.005998 0.379947 0.617782 -0.054908 6 C -0.046225 0.005821 -0.009277 0.566534 -0.054908 5.088216 7 H -0.009277 -0.000096 0.005322 -0.033446 0.005995 0.377039 8 H 0.005823 -0.000231 -0.000096 -0.028275 -0.007555 0.362200 9 C -0.023381 0.000594 -0.000204 -0.038317 -0.001110 0.137514 10 H 0.000595 -0.000002 -0.000045 0.001938 -0.000045 -0.008695 11 H -0.000205 -0.000044 0.000080 -0.006977 0.001543 -0.020625 12 C -0.038333 0.001936 -0.006985 -0.052452 -0.000373 -0.038320 13 H -0.001131 -0.000045 0.001555 -0.000373 0.000027 -0.001110 14 C 0.137183 -0.008687 -0.020628 -0.038332 -0.001132 -0.023384 15 H -0.020626 -0.002019 0.002259 -0.006990 0.001555 -0.000205 16 H -0.008691 -0.000778 -0.002021 0.001937 -0.000045 0.000595 7 8 9 10 11 12 1 C -0.009277 0.005823 -0.023381 0.000595 -0.000205 -0.038333 2 H -0.000096 -0.000231 0.000594 -0.000002 -0.000044 0.001936 3 H 0.005322 -0.000096 -0.000204 -0.000045 0.000080 -0.006985 4 C -0.033446 -0.028275 -0.038317 0.001938 -0.006977 -0.052452 5 H 0.005995 -0.007555 -0.001110 -0.000045 0.001543 -0.000373 6 C 0.377039 0.362200 0.137514 -0.008695 -0.020625 -0.038320 7 H 0.571798 -0.042451 -0.020620 -0.002028 0.002256 -0.006972 8 H -0.042451 0.574660 -0.008697 -0.000767 -0.002029 0.001938 9 C -0.020620 -0.008697 5.088180 0.362205 0.377045 0.566561 10 H -0.002028 -0.000767 0.362205 0.574660 -0.042440 -0.028284 11 H 0.002256 -0.002029 0.377045 -0.042440 0.571798 -0.033453 12 C -0.006972 0.001938 0.566561 -0.028284 -0.033453 4.786378 13 H 0.001542 -0.000045 -0.054914 -0.007564 0.005998 0.379948 14 C -0.000205 0.000595 -0.046242 0.005826 -0.009275 0.566820 15 H 0.000080 -0.000045 -0.009278 -0.000096 0.005322 -0.033472 16 H -0.000044 -0.000002 0.005826 -0.000231 -0.000097 -0.028268 13 14 15 16 1 C -0.001131 0.137183 -0.020626 -0.008691 2 H -0.000045 -0.008687 -0.002019 -0.000778 3 H 0.001555 -0.020628 0.002259 -0.002021 4 C -0.000373 -0.038332 -0.006990 0.001937 5 H 0.000027 -0.001132 0.001555 -0.000045 6 C -0.001110 -0.023384 -0.000205 0.000595 7 H 0.001542 -0.000205 0.000080 -0.000044 8 H -0.000045 0.000595 -0.000045 -0.000002 9 C -0.054914 -0.046242 -0.009278 0.005826 10 H -0.007564 0.005826 -0.000096 -0.000231 11 H 0.005998 -0.009275 0.005322 -0.000097 12 C 0.379948 0.566820 -0.033472 -0.028268 13 H 0.617828 -0.054914 0.006001 -0.007558 14 C -0.054914 5.088256 0.377050 0.362194 15 H 0.006001 0.377050 0.571800 -0.042439 16 H -0.007558 0.362194 -0.042439 0.574602 Mulliken charges: 1 1 C -0.335135 2 H 0.145022 3 H 0.151104 4 C -0.036669 5 H 0.114773 6 C -0.335171 7 H 0.151106 8 H 0.144977 9 C -0.335161 10 H 0.144974 11 H 0.151101 12 C -0.036668 13 H 0.114755 14 C -0.335127 15 H 0.151101 16 H 0.145020 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039009 4 C 0.078104 6 C -0.039089 9 C -0.039087 12 C 0.078086 14 C -0.039006 APT charges: 1 1 C -0.869961 2 H 0.497033 3 H 0.367044 4 C -0.409694 5 H 0.421752 6 C -0.870537 7 H 0.367433 8 H 0.496942 9 C -0.870466 10 H 0.496874 11 H 0.367430 12 C -0.409707 13 H 0.421778 14 C -0.869871 15 H 0.367047 16 H 0.496903 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005884 4 C 0.012059 6 C -0.006162 9 C -0.006162 12 C 0.012071 14 C -0.005922 Electronic spatial extent (au): = 567.6108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0014 Z= -0.0001 Tot= 0.0015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1966 YY= -35.4649 ZZ= -36.1380 XY= -0.0017 XZ= 1.7050 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2634 YY= 2.4683 ZZ= 1.7952 XY= -0.0017 XZ= 1.7050 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0037 YYY= -0.0159 ZZZ= 0.0013 XYY= 0.0014 XXY= 0.0019 XXZ= -0.0005 XZZ= -0.0006 YZZ= 0.0043 YYZ= -0.0023 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7151 YYYY= -312.4390 ZZZZ= -90.7551 XXXY= -0.0111 XXXZ= 10.3660 YYYX= -0.0044 YYYZ= 0.0037 ZZZX= 1.5126 ZZZY= 0.0004 XXYY= -110.9259 XXZZ= -72.9727 YYZZ= -69.1478 XXYZ= 0.0005 YYXZ= 3.5225 ZZXY= 0.0001 N-N= 2.317554188186D+02 E-N=-1.005906090932D+03 KE= 2.325123802924D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.972 0.000 120.974 11.612 0.003 77.541 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 0.005784246 -0.002155856 -0.004213753 2 1 -0.003736130 -0.007974888 -0.002753254 3 1 0.000710283 -0.001032236 0.009241356 4 6 -0.009036639 0.000030425 0.004191543 5 1 -0.002569992 -0.000009443 -0.009833832 6 6 0.005837957 0.002135091 -0.004217105 7 1 0.000721575 0.001034995 0.009229910 8 1 -0.003706551 0.007979109 -0.002748117 9 6 -0.005849881 0.002122943 0.004189418 10 1 0.003718262 0.008035305 0.002747459 11 1 -0.000728492 0.001053102 -0.009235080 12 6 0.009078325 0.000055830 -0.004113328 13 1 0.002559649 -0.000010742 0.009839363 14 6 -0.005806130 -0.002174507 0.004187020 15 1 -0.000726063 -0.001059706 -0.009250325 16 1 0.003749580 -0.008029425 0.002738725 ------------------------------------------------------------------- Cartesian Forces: Max 0.009839363 RMS 0.005243540 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012701017 RMS 0.004214925 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03859 0.00490 0.00821 0.00998 0.01194 Eigenvalues --- 0.01535 0.02509 0.02618 0.03856 0.03977 Eigenvalues --- 0.04160 0.04304 0.05333 0.05411 0.05420 Eigenvalues --- 0.05606 0.05684 0.05846 0.06158 0.06828 Eigenvalues --- 0.06984 0.07276 0.08288 0.10894 0.11937 Eigenvalues --- 0.13776 0.14646 0.15278 0.37522 0.37939 Eigenvalues --- 0.38061 0.38164 0.38192 0.38300 0.38314 Eigenvalues --- 0.38598 0.38670 0.38731 0.38938 0.45586 Eigenvalues --- 0.49272 0.51980 Eigenvectors required to have negative eigenvalues: R9 R4 D2 D39 D17 1 -0.56490 0.56457 0.11323 0.11320 0.11311 D34 D1 D42 D20 D33 1 0.11301 0.11040 0.11034 0.11016 0.11010 RFO step: Lambda0=3.678982926D-08 Lambda=-4.48598925D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01617957 RMS(Int)= 0.00045661 Iteration 2 RMS(Cart)= 0.00033245 RMS(Int)= 0.00027428 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03342 0.00911 0.00000 0.02407 0.02407 2.05749 R2 2.03002 0.00929 0.00000 0.02477 0.02477 2.05480 R3 2.62529 0.01260 0.00000 0.02842 0.02842 2.65371 R4 3.81838 0.00280 0.00000 -0.04532 -0.04533 3.77305 R5 2.03306 0.01010 0.00000 0.02609 0.02609 2.05915 R6 2.62560 0.01259 0.00000 0.02816 0.02816 2.65376 R7 2.03006 0.00928 0.00000 0.02474 0.02474 2.05480 R8 2.03346 0.00910 0.00000 0.02404 0.02404 2.05749 R9 3.81798 0.00271 0.00000 -0.04485 -0.04485 3.77313 R10 2.03333 0.00915 0.00000 0.02416 0.02416 2.05748 R11 2.03004 0.00929 0.00000 0.02476 0.02476 2.05480 R12 2.62549 0.01266 0.00000 0.02827 0.02827 2.65375 R13 2.03307 0.01010 0.00000 0.02608 0.02608 2.05915 R14 2.62510 0.01270 0.00000 0.02859 0.02859 2.65370 R15 2.02998 0.00930 0.00000 0.02481 0.02481 2.05479 R16 2.03330 0.00915 0.00000 0.02418 0.02418 2.05748 A1 1.98635 -0.00040 0.00000 -0.01468 -0.01523 1.97113 A2 2.07749 0.00004 0.00000 -0.00717 -0.00788 2.06961 A3 1.75525 0.00086 0.00000 0.02434 0.02433 1.77958 A4 2.07472 -0.00032 0.00000 -0.01067 -0.01120 2.06352 A5 1.68317 -0.00027 0.00000 0.01179 0.01192 1.69509 A6 1.77722 0.00060 0.00000 0.02144 0.02143 1.79865 A7 2.06295 -0.00026 0.00000 -0.00645 -0.00683 2.05613 A8 2.10309 0.00018 0.00000 -0.00433 -0.00499 2.09811 A9 2.06289 -0.00025 0.00000 -0.00639 -0.00677 2.05612 A10 2.07464 -0.00031 0.00000 -0.01050 -0.01102 2.06362 A11 2.07689 0.00004 0.00000 -0.00678 -0.00746 2.06943 A12 1.77787 0.00061 0.00000 0.02105 0.02104 1.79892 A13 1.98625 -0.00040 0.00000 -0.01463 -0.01515 1.97110 A14 1.68340 -0.00029 0.00000 0.01145 0.01158 1.69498 A15 1.75578 0.00084 0.00000 0.02382 0.02380 1.77958 A16 1.75586 0.00084 0.00000 0.02375 0.02373 1.77959 A17 1.68344 -0.00029 0.00000 0.01141 0.01153 1.69498 A18 1.77788 0.00059 0.00000 0.02104 0.02104 1.79892 A19 1.98648 -0.00042 0.00000 -0.01485 -0.01536 1.97112 A20 2.07661 0.00006 0.00000 -0.00654 -0.00721 2.06940 A21 2.07462 -0.00030 0.00000 -0.01048 -0.01099 2.06363 A22 2.06280 -0.00023 0.00000 -0.00630 -0.00668 2.05612 A23 2.10330 0.00015 0.00000 -0.00450 -0.00515 2.09815 A24 2.06290 -0.00024 0.00000 -0.00640 -0.00678 2.05612 A25 1.77728 0.00057 0.00000 0.02138 0.02137 1.79865 A26 1.68336 -0.00028 0.00000 0.01161 0.01174 1.69509 A27 1.75508 0.00088 0.00000 0.02449 0.02447 1.77955 A28 2.07464 -0.00031 0.00000 -0.01056 -0.01109 2.06354 A29 2.07721 0.00005 0.00000 -0.00693 -0.00764 2.06958 A30 1.98669 -0.00042 0.00000 -0.01499 -0.01553 1.97116 D1 -0.31568 -0.00130 0.00000 -0.05618 -0.05596 -0.37165 D2 -3.10327 -0.00022 0.00000 -0.00085 -0.00070 -3.10397 D3 -2.87153 0.00009 0.00000 0.00829 0.00811 -2.86343 D4 0.62407 0.00117 0.00000 0.06362 0.06337 0.68744 D5 1.59199 0.00016 0.00000 -0.01536 -0.01532 1.57667 D6 -1.19560 0.00124 0.00000 0.03997 0.03994 -1.15565 D7 3.10616 -0.00010 0.00000 -0.00402 -0.00405 3.10211 D8 0.98841 0.00017 0.00000 -0.00209 -0.00201 0.98640 D9 -1.03204 0.00049 0.00000 0.00519 0.00541 -1.02663 D10 -1.15694 -0.00040 0.00000 -0.01096 -0.01112 -1.16806 D11 3.00850 -0.00014 0.00000 -0.00903 -0.00909 2.99941 D12 0.98805 0.00019 0.00000 -0.00175 -0.00167 0.98638 D13 0.96084 -0.00067 0.00000 -0.01294 -0.01321 0.94763 D14 -1.15691 -0.00040 0.00000 -0.01101 -0.01117 -1.16808 D15 3.10582 -0.00008 0.00000 -0.00374 -0.00376 3.10207 D16 -0.62581 -0.00115 0.00000 -0.06253 -0.06229 -0.68810 D17 3.10301 0.00020 0.00000 0.00060 0.00047 3.10348 D18 1.19450 -0.00123 0.00000 -0.03948 -0.03944 1.15506 D19 2.86978 -0.00007 0.00000 -0.00719 -0.00702 2.86276 D20 0.31541 0.00129 0.00000 0.05594 0.05574 0.37115 D21 -1.59310 -0.00015 0.00000 0.01586 0.01583 -1.57726 D22 -3.10298 0.00006 0.00000 0.00229 0.00232 -3.10066 D23 1.15978 0.00039 0.00000 0.00961 0.00977 1.16955 D24 -0.95814 0.00064 0.00000 0.01158 0.01185 -0.94630 D25 -0.98506 -0.00020 0.00000 0.00031 0.00023 -0.98483 D26 -3.00548 0.00013 0.00000 0.00763 0.00768 -2.99780 D27 1.15978 0.00039 0.00000 0.00960 0.00976 1.16954 D28 1.03509 -0.00051 0.00000 -0.00676 -0.00697 1.02812 D29 -0.98533 -0.00018 0.00000 0.00056 0.00048 -0.98485 D30 -3.10325 0.00007 0.00000 0.00253 0.00256 -3.10069 D31 -1.59344 -0.00015 0.00000 0.01608 0.01605 -1.57738 D32 1.19433 -0.00123 0.00000 -0.03934 -0.03931 1.15502 D33 0.31505 0.00129 0.00000 0.05617 0.05597 0.37103 D34 3.10282 0.00020 0.00000 0.00074 0.00061 3.10343 D35 2.86939 -0.00006 0.00000 -0.00692 -0.00675 2.86264 D36 -0.62603 -0.00115 0.00000 -0.06235 -0.06211 -0.68814 D37 -1.19545 0.00124 0.00000 0.03987 0.03984 -1.15561 D38 0.62444 0.00116 0.00000 0.06330 0.06305 0.68749 D39 -3.10284 -0.00022 0.00000 -0.00118 -0.00104 -3.10387 D40 1.59229 0.00016 0.00000 -0.01554 -0.01550 1.57679 D41 -2.87101 0.00007 0.00000 0.00789 0.00771 -2.86329 D42 -0.31510 -0.00130 0.00000 -0.05659 -0.05637 -0.37147 Item Value Threshold Converged? Maximum Force 0.012701 0.000450 NO RMS Force 0.004215 0.000300 NO Maximum Displacement 0.037101 0.001800 NO RMS Displacement 0.016037 0.001200 NO Predicted change in Energy=-2.370305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966638 -1.217197 0.250382 2 1 0 -1.316464 -2.144995 -0.199331 3 1 0 -0.827245 -1.293844 1.326035 4 6 0 -1.429991 0.000181 -0.274315 5 1 0 -1.818083 -0.000014 -1.292516 6 6 0 -0.966308 1.217716 0.249792 7 1 0 -0.827459 1.295165 1.325460 8 1 0 -1.315636 2.145277 -0.200807 9 6 0 0.966857 1.217321 -0.249713 10 1 0 1.316584 2.144695 0.200950 11 1 0 0.828041 1.294887 -1.325376 12 6 0 1.430030 -0.000429 0.274339 13 1 0 1.818228 -0.000806 1.292499 14 6 0 0.966166 -1.217611 -0.250341 15 1 0 0.826744 -1.294240 -1.325989 16 1 0 1.315579 -2.145528 0.199437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088774 0.000000 3 H 1.087352 1.813983 0.000000 4 C 1.404283 2.149486 2.144510 0.000000 5 H 2.141734 2.459191 3.084244 1.089655 0.000000 6 C 2.434913 3.410593 2.735977 1.404308 2.141751 7 H 2.736261 3.794577 2.589009 2.144600 3.084254 8 H 3.410514 4.290273 3.794381 2.149400 2.458975 9 C 3.148869 4.064636 3.465218 2.688292 3.213290 10 H 4.064217 5.049219 4.205398 3.516886 4.081219 11 H 3.466187 4.207097 4.058507 2.807080 2.946153 12 C 2.687958 3.516640 2.806114 2.912171 3.606282 13 H 3.212646 4.080367 2.944758 3.606360 4.461509 14 C 1.996611 2.464355 2.388953 2.687966 3.212587 15 H 2.388954 2.566414 3.125525 2.806135 2.944698 16 H 2.464327 2.662079 2.566376 3.516626 4.080317 6 7 8 9 10 6 C 0.000000 7 H 1.087354 0.000000 8 H 1.088779 1.813974 0.000000 9 C 1.996656 2.388891 2.464401 0.000000 10 H 2.464401 2.565764 2.662704 1.088774 0.000000 11 H 2.388891 3.125318 2.565769 1.087353 1.813978 12 C 2.688292 2.807076 3.516888 1.404306 2.149375 13 H 3.213359 2.946232 4.081267 2.141748 2.458923 14 C 3.148874 3.466163 4.064246 2.434933 3.410507 15 H 3.465262 4.058520 4.205485 2.736045 3.794438 16 H 4.064598 4.207007 5.049208 3.410586 4.290224 11 12 13 14 15 11 H 0.000000 12 C 2.144603 0.000000 13 H 3.084244 1.089655 0.000000 14 C 2.736316 1.404276 2.141724 0.000000 15 H 2.589127 2.144516 3.084233 1.087349 0.000000 16 H 3.794628 2.149456 2.459121 1.088769 1.813994 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 0.964999 -1.217433 -0.255610 2 1 0 1.317044 -2.145317 0.192191 3 1 0 0.819746 -1.294040 -1.330490 4 6 0 1.431482 -0.000168 0.266569 5 1 0 1.825099 -0.000461 1.282646 6 6 0 0.965245 1.217480 -0.255004 7 1 0 0.820572 1.294969 -1.329902 8 1 0 1.317234 2.144956 0.193696 9 6 0 -0.965178 1.217537 0.254995 10 1 0 -1.317130 2.144996 -0.193756 11 1 0 -0.820502 1.295062 1.329888 12 6 0 -1.431478 -0.000101 -0.266539 13 1 0 -1.825201 -0.000380 -1.282576 14 6 0 -0.965057 -1.217396 0.255606 15 1 0 -0.819811 -1.294065 1.330480 16 1 0 -1.317126 -2.145228 -0.192272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5176928 4.0191777 2.4440468 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2078394967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\g) chair b3lyp-631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000004 -0.002851 0.000117 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556905058 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001306033 -0.000205254 -0.000735994 2 1 -0.000279611 -0.000412795 -0.000036487 3 1 -0.000138048 -0.000163990 0.000507793 4 6 -0.001429138 0.000012330 0.000812568 5 1 0.000123498 -0.000001262 -0.000604094 6 6 0.001304999 0.000202006 -0.000737652 7 1 -0.000134402 0.000153313 0.000506100 8 1 -0.000277980 0.000416113 -0.000027084 9 6 -0.001305333 0.000198556 0.000736427 10 1 0.000279775 0.000420499 0.000026205 11 1 0.000133056 0.000153988 -0.000506304 12 6 0.001436179 0.000015159 -0.000808851 13 1 -0.000127798 -0.000000898 0.000605511 14 6 -0.001310596 -0.000205992 0.000737185 15 1 0.000136837 -0.000164765 -0.000508879 16 1 0.000282526 -0.000417008 0.000033556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001436179 RMS 0.000604937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000860836 RMS 0.000268452 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03857 0.00490 0.00871 0.01045 0.01194 Eigenvalues --- 0.01538 0.02509 0.02617 0.03854 0.03975 Eigenvalues --- 0.04158 0.04307 0.05332 0.05409 0.05425 Eigenvalues --- 0.05603 0.05682 0.05845 0.06161 0.06824 Eigenvalues --- 0.06981 0.07274 0.08308 0.10886 0.11916 Eigenvalues --- 0.13762 0.14646 0.15267 0.37519 0.37938 Eigenvalues --- 0.37979 0.38164 0.38192 0.38292 0.38312 Eigenvalues --- 0.38517 0.38598 0.38670 0.38938 0.45582 Eigenvalues --- 0.49271 0.51551 Eigenvectors required to have negative eigenvalues: R9 R4 D2 D39 D17 1 -0.56653 0.56619 0.11122 0.11120 0.11113 D34 D1 D42 D20 D33 1 0.11105 0.10808 0.10802 0.10789 0.10785 RFO step: Lambda0=7.356088655D-11 Lambda=-1.32539455D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00574934 RMS(Int)= 0.00006874 Iteration 2 RMS(Cart)= 0.00004962 RMS(Int)= 0.00004937 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05749 0.00046 0.00000 0.00203 0.00203 2.05951 R2 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R3 2.65371 0.00085 0.00000 0.00504 0.00504 2.65875 R4 3.77305 -0.00027 0.00000 -0.04540 -0.04540 3.72764 R5 2.05915 0.00052 0.00000 0.00178 0.00178 2.06093 R6 2.65376 0.00085 0.00000 0.00499 0.00499 2.65875 R7 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R8 2.05749 0.00046 0.00000 0.00202 0.00202 2.05952 R9 3.77313 -0.00027 0.00000 -0.04546 -0.04546 3.72767 R10 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R11 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R12 2.65375 0.00085 0.00000 0.00500 0.00500 2.65875 R13 2.05915 0.00052 0.00000 0.00178 0.00178 2.06093 R14 2.65370 0.00086 0.00000 0.00505 0.00505 2.65875 R15 2.05479 0.00050 0.00000 0.00223 0.00223 2.05703 R16 2.05748 0.00046 0.00000 0.00204 0.00204 2.05952 A1 1.97113 -0.00009 0.00000 -0.00639 -0.00649 1.96464 A2 2.06961 0.00002 0.00000 -0.00463 -0.00472 2.06489 A3 1.77958 0.00009 0.00000 0.00643 0.00643 1.78601 A4 2.06352 -0.00007 0.00000 -0.00394 -0.00407 2.05945 A5 1.69509 0.00005 0.00000 0.00907 0.00908 1.70417 A6 1.79865 0.00008 0.00000 0.00865 0.00867 1.80732 A7 2.05613 -0.00007 0.00000 -0.00245 -0.00251 2.05361 A8 2.09811 0.00004 0.00000 -0.00381 -0.00394 2.09416 A9 2.05612 -0.00006 0.00000 -0.00244 -0.00251 2.05361 A10 2.06362 -0.00007 0.00000 -0.00403 -0.00416 2.05947 A11 2.06943 0.00001 0.00000 -0.00448 -0.00456 2.06487 A12 1.79892 0.00008 0.00000 0.00843 0.00845 1.80737 A13 1.97110 -0.00009 0.00000 -0.00637 -0.00647 1.96463 A14 1.69498 0.00005 0.00000 0.00916 0.00918 1.70415 A15 1.77958 0.00009 0.00000 0.00641 0.00642 1.78600 A16 1.77959 0.00009 0.00000 0.00641 0.00641 1.78600 A17 1.69498 0.00005 0.00000 0.00916 0.00917 1.70415 A18 1.79892 0.00008 0.00000 0.00843 0.00845 1.80737 A19 1.97112 -0.00009 0.00000 -0.00639 -0.00649 1.96463 A20 2.06940 0.00002 0.00000 -0.00446 -0.00454 2.06486 A21 2.06363 -0.00007 0.00000 -0.00403 -0.00416 2.05947 A22 2.05612 -0.00006 0.00000 -0.00243 -0.00250 2.05361 A23 2.09815 0.00004 0.00000 -0.00384 -0.00398 2.09417 A24 2.05612 -0.00006 0.00000 -0.00244 -0.00251 2.05361 A25 1.79865 0.00008 0.00000 0.00865 0.00867 1.80731 A26 1.69509 0.00005 0.00000 0.00907 0.00908 1.70417 A27 1.77955 0.00009 0.00000 0.00646 0.00647 1.78602 A28 2.06354 -0.00007 0.00000 -0.00396 -0.00409 2.05945 A29 2.06958 0.00002 0.00000 -0.00461 -0.00469 2.06489 A30 1.97116 -0.00009 0.00000 -0.00642 -0.00652 1.96464 D1 -0.37165 -0.00024 0.00000 -0.02000 -0.01996 -0.39161 D2 -3.10397 0.00001 0.00000 0.00379 0.00381 -3.10016 D3 -2.86343 0.00002 0.00000 0.00633 0.00631 -2.85712 D4 0.68744 0.00028 0.00000 0.03013 0.03008 0.71752 D5 1.57667 -0.00007 0.00000 -0.00839 -0.00839 1.56828 D6 -1.15565 0.00019 0.00000 0.01540 0.01539 -1.14026 D7 3.10211 -0.00003 0.00000 -0.00288 -0.00288 3.09923 D8 0.98640 0.00000 0.00000 -0.00429 -0.00429 0.98211 D9 -1.02663 0.00006 0.00000 -0.00175 -0.00174 -1.02837 D10 -1.16806 -0.00009 0.00000 -0.00540 -0.00542 -1.17348 D11 2.99941 -0.00006 0.00000 -0.00680 -0.00683 2.99258 D12 0.98638 0.00000 0.00000 -0.00427 -0.00427 0.98210 D13 0.94763 -0.00012 0.00000 -0.00397 -0.00399 0.94364 D14 -1.16808 -0.00009 0.00000 -0.00538 -0.00540 -1.17348 D15 3.10207 -0.00003 0.00000 -0.00284 -0.00284 3.09922 D16 -0.68810 -0.00027 0.00000 -0.02961 -0.02956 -0.71766 D17 3.10348 -0.00001 0.00000 -0.00342 -0.00344 3.10004 D18 1.15506 -0.00019 0.00000 -0.01493 -0.01492 1.14014 D19 2.86276 -0.00002 0.00000 -0.00581 -0.00578 2.85698 D20 0.37115 0.00025 0.00000 0.02038 0.02034 0.39149 D21 -1.57726 0.00007 0.00000 0.00886 0.00886 -1.56841 D22 -3.10066 0.00002 0.00000 0.00172 0.00172 -3.09894 D23 1.16955 0.00008 0.00000 0.00421 0.00423 1.17378 D24 -0.94630 0.00011 0.00000 0.00291 0.00292 -0.94337 D25 -0.98483 -0.00001 0.00000 0.00302 0.00303 -0.98180 D26 -2.99780 0.00005 0.00000 0.00551 0.00554 -2.99226 D27 1.16954 0.00008 0.00000 0.00421 0.00424 1.17378 D28 1.02812 -0.00006 0.00000 0.00055 0.00054 1.02866 D29 -0.98485 -0.00001 0.00000 0.00304 0.00305 -0.98180 D30 -3.10069 0.00003 0.00000 0.00174 0.00175 -3.09895 D31 -1.57738 0.00007 0.00000 0.00896 0.00895 -1.56843 D32 1.15502 -0.00019 0.00000 -0.01491 -0.01489 1.14013 D33 0.37103 0.00025 0.00000 0.02048 0.02044 0.39147 D34 3.10343 -0.00001 0.00000 -0.00338 -0.00340 3.10003 D35 2.86264 -0.00001 0.00000 -0.00571 -0.00568 2.85695 D36 -0.68814 -0.00027 0.00000 -0.02957 -0.02953 -0.71767 D37 -1.15561 0.00019 0.00000 0.01537 0.01536 -1.14025 D38 0.68749 0.00028 0.00000 0.03009 0.03005 0.71753 D39 -3.10387 0.00001 0.00000 0.00371 0.00373 -3.10015 D40 1.57679 -0.00007 0.00000 -0.00849 -0.00848 1.56831 D41 -2.86329 0.00002 0.00000 0.00623 0.00620 -2.85709 D42 -0.37147 -0.00025 0.00000 -0.02015 -0.02011 -0.39159 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.022277 0.001800 NO RMS Displacement 0.005742 0.001200 NO Predicted change in Energy=-6.709743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954997 -1.218131 0.247415 2 1 0 -1.311847 -2.145088 -0.201113 3 1 0 -0.825277 -1.298465 1.325200 4 6 0 -1.429806 0.000311 -0.271681 5 1 0 -1.814367 0.000340 -1.292226 6 6 0 -0.954520 1.218612 0.247308 7 1 0 -0.824892 1.299054 1.325096 8 1 0 -1.310939 2.145652 -0.201394 9 6 0 0.955083 1.218212 -0.247230 10 1 0 1.311895 2.145091 0.201493 11 1 0 0.825484 1.298731 -1.325016 12 6 0 1.429855 -0.000300 0.271737 13 1 0 1.814439 -0.000445 1.292273 14 6 0 0.954527 -1.218538 -0.247366 15 1 0 0.824775 -1.298815 -1.325152 16 1 0 1.310987 -2.145646 0.201162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089848 0.000000 3 H 1.088532 1.811947 0.000000 4 C 1.406949 2.149798 2.145298 0.000000 5 H 2.143288 2.458845 3.084820 1.090596 0.000000 6 C 2.436743 3.412220 2.741211 1.406949 2.143289 7 H 2.741267 3.798494 2.597520 2.145310 3.084817 8 H 3.412207 4.290740 3.798461 2.149781 2.458804 9 C 3.135099 4.056216 3.460619 2.677980 3.200794 10 H 4.056127 5.044973 4.205746 3.512962 4.074882 11 H 3.460816 4.206095 4.061292 2.807445 2.942059 12 C 2.677914 3.512924 2.807247 2.910836 3.601522 13 H 3.200666 4.074722 2.941775 3.601539 4.455095 14 C 1.972584 2.448895 2.376353 2.677915 3.200651 15 H 2.376356 2.558280 3.122025 2.807253 2.941762 16 H 2.448899 2.653505 2.558281 3.512927 4.074715 6 7 8 9 10 6 C 0.000000 7 H 1.088532 0.000000 8 H 1.089849 1.811944 0.000000 9 C 1.972600 2.376353 2.448898 0.000000 10 H 2.448897 2.558148 2.653597 1.089849 0.000000 11 H 2.376349 3.121992 2.558145 1.088532 1.811946 12 C 2.677983 2.807449 3.512964 1.406950 2.149780 13 H 3.200811 2.942082 4.074894 2.143289 2.458796 14 C 3.135102 3.460815 4.056134 2.436750 3.412211 15 H 3.460630 4.061298 4.205765 2.741226 3.798476 16 H 4.056216 4.206087 5.044976 3.412222 4.290737 11 12 13 14 15 11 H 0.000000 12 C 2.145313 0.000000 13 H 3.084817 1.090596 0.000000 14 C 2.741282 1.406950 2.143290 0.000000 15 H 2.597546 2.145301 3.084820 1.088532 0.000000 16 H 3.798508 2.149795 2.458836 1.089849 1.811949 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 0.952872 -1.218395 -0.254418 2 1 0 1.312788 -2.145443 0.191465 3 1 0 0.815197 -1.298691 -1.331218 4 6 0 1.431793 -0.000074 0.261173 5 1 0 1.823861 -0.000146 1.278857 6 6 0 0.952998 1.218348 -0.254296 7 1 0 0.815454 1.298829 -1.331100 8 1 0 1.312941 2.145296 0.191773 9 6 0 -0.952911 1.218415 0.254294 10 1 0 -1.312789 2.145386 -0.191784 11 1 0 -0.815357 1.298896 1.331097 12 6 0 -1.431794 0.000024 -0.261167 13 1 0 -1.823884 -0.000019 -1.278843 14 6 0 -0.952955 -1.218334 0.254416 15 1 0 -0.815288 -1.298650 1.331216 16 1 0 -1.312939 -2.145351 -0.191479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155733 4.0608191 2.4563021 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5410700648 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\g) chair b3lyp-631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001249 0.000005 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556981084 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194914 -0.000157521 -0.000019337 2 1 0.000004581 0.000020058 0.000027065 3 1 -0.000032309 -0.000029846 -0.000018515 4 6 -0.000190666 0.000001023 -0.000054655 5 1 0.000060162 -0.000000306 0.000033196 6 6 0.000193380 0.000157853 -0.000018718 7 1 -0.000030316 0.000027847 -0.000018997 8 1 0.000004066 -0.000019403 0.000028774 9 6 -0.000192952 0.000157594 0.000019324 10 1 -0.000003918 -0.000019774 -0.000029446 11 1 0.000030343 0.000027785 0.000019066 12 6 0.000190782 0.000000914 0.000053836 13 1 -0.000060920 -0.000000353 -0.000032739 14 6 -0.000194213 -0.000156144 0.000020166 15 1 0.000031889 -0.000029870 0.000018636 16 1 -0.000004823 0.000020143 -0.000027655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194914 RMS 0.000085686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169829 RMS 0.000043140 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03856 0.00490 0.00777 0.01001 0.01194 Eigenvalues --- 0.01537 0.02508 0.02617 0.03853 0.03974 Eigenvalues --- 0.04155 0.04304 0.05331 0.05406 0.05425 Eigenvalues --- 0.05600 0.05679 0.05843 0.06162 0.06819 Eigenvalues --- 0.06978 0.07272 0.08309 0.10877 0.11895 Eigenvalues --- 0.13748 0.14637 0.15256 0.37516 0.37938 Eigenvalues --- 0.37979 0.38164 0.38192 0.38293 0.38312 Eigenvalues --- 0.38522 0.38598 0.38670 0.38937 0.45579 Eigenvalues --- 0.49271 0.51423 Eigenvectors required to have negative eigenvalues: R9 R4 D2 D39 D17 1 0.56680 -0.56664 -0.11052 -0.11050 -0.11044 D34 D1 D42 D20 D33 1 -0.11035 -0.10726 -0.10721 -0.10701 -0.10697 RFO step: Lambda0=3.283829805D-11 Lambda=-3.98574677D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133267 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R2 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R3 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R4 3.72764 -0.00010 0.00000 -0.00952 -0.00952 3.71812 R5 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R6 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R7 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R8 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R9 3.72767 -0.00010 0.00000 -0.00955 -0.00955 3.71812 R10 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R11 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R12 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R13 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R14 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R15 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R16 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 A1 1.96464 -0.00002 0.00000 -0.00123 -0.00124 1.96340 A2 2.06489 0.00002 0.00000 -0.00098 -0.00098 2.06392 A3 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A4 2.05945 -0.00001 0.00000 -0.00058 -0.00058 2.05887 A5 1.70417 0.00002 0.00000 0.00189 0.00189 1.70606 A6 1.80732 -0.00001 0.00000 0.00144 0.00144 1.80876 A7 2.05361 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A8 2.09416 0.00003 0.00000 -0.00059 -0.00060 2.09356 A9 2.05361 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A10 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A11 2.06487 0.00002 0.00000 -0.00095 -0.00095 2.06392 A12 1.80737 -0.00001 0.00000 0.00139 0.00139 1.80876 A13 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 A14 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A15 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A16 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A17 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A18 1.80737 -0.00001 0.00000 0.00139 0.00139 1.80876 A19 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 A20 2.06486 0.00002 0.00000 -0.00094 -0.00095 2.06392 A21 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A22 2.05361 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A23 2.09417 0.00003 0.00000 -0.00060 -0.00060 2.09356 A24 2.05361 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A25 1.80731 0.00000 0.00000 0.00144 0.00144 1.80876 A26 1.70417 0.00002 0.00000 0.00189 0.00189 1.70606 A27 1.78602 0.00000 0.00000 0.00101 0.00101 1.78703 A28 2.05945 -0.00001 0.00000 -0.00058 -0.00058 2.05887 A29 2.06489 0.00002 0.00000 -0.00097 -0.00097 2.06392 A30 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 D1 -0.39161 -0.00002 0.00000 -0.00320 -0.00320 -0.39481 D2 -3.10016 0.00000 0.00000 0.00084 0.00084 -3.09932 D3 -2.85712 0.00000 0.00000 0.00150 0.00150 -2.85562 D4 0.71752 0.00002 0.00000 0.00554 0.00554 0.72306 D5 1.56828 -0.00002 0.00000 -0.00144 -0.00144 1.56684 D6 -1.14026 0.00000 0.00000 0.00260 0.00260 -1.13766 D7 3.09923 -0.00001 0.00000 -0.00083 -0.00083 3.09840 D8 0.98211 -0.00001 0.00000 -0.00133 -0.00133 0.98077 D9 -1.02837 0.00001 0.00000 -0.00086 -0.00086 -1.02923 D10 -1.17348 -0.00002 0.00000 -0.00130 -0.00130 -1.17478 D11 2.99258 -0.00002 0.00000 -0.00180 -0.00180 2.99078 D12 0.98210 -0.00001 0.00000 -0.00133 -0.00133 0.98077 D13 0.94364 -0.00003 0.00000 -0.00079 -0.00079 0.94284 D14 -1.17348 -0.00002 0.00000 -0.00130 -0.00130 -1.17478 D15 3.09922 -0.00001 0.00000 -0.00082 -0.00082 3.09840 D16 -0.71766 -0.00002 0.00000 -0.00540 -0.00540 -0.72306 D17 3.10004 0.00000 0.00000 -0.00072 -0.00072 3.09932 D18 1.14014 0.00000 0.00000 -0.00248 -0.00248 1.13766 D19 2.85698 0.00000 0.00000 -0.00136 -0.00136 2.85561 D20 0.39149 0.00002 0.00000 0.00332 0.00332 0.39481 D21 -1.56841 0.00002 0.00000 0.00156 0.00156 -1.56684 D22 -3.09894 0.00001 0.00000 0.00054 0.00054 -3.09840 D23 1.17378 0.00002 0.00000 0.00100 0.00100 1.17478 D24 -0.94337 0.00003 0.00000 0.00053 0.00053 -0.94284 D25 -0.98180 0.00000 0.00000 0.00102 0.00102 -0.98078 D26 -2.99226 0.00002 0.00000 0.00148 0.00148 -2.99078 D27 1.17378 0.00002 0.00000 0.00100 0.00100 1.17478 D28 1.02866 -0.00001 0.00000 0.00057 0.00057 1.02923 D29 -0.98180 0.00001 0.00000 0.00102 0.00102 -0.98078 D30 -3.09895 0.00001 0.00000 0.00055 0.00055 -3.09840 D31 -1.56843 0.00002 0.00000 0.00158 0.00158 -1.56685 D32 1.14013 0.00000 0.00000 -0.00247 -0.00247 1.13766 D33 0.39147 0.00002 0.00000 0.00334 0.00334 0.39481 D34 3.10003 0.00000 0.00000 -0.00071 -0.00071 3.09932 D35 2.85695 0.00000 0.00000 -0.00134 -0.00134 2.85561 D36 -0.71767 -0.00002 0.00000 -0.00539 -0.00539 -0.72306 D37 -1.14025 0.00000 0.00000 0.00259 0.00259 -1.13766 D38 0.71753 0.00002 0.00000 0.00553 0.00553 0.72306 D39 -3.10015 0.00000 0.00000 0.00083 0.00083 -3.09932 D40 1.56831 -0.00002 0.00000 -0.00146 -0.00146 1.56685 D41 -2.85709 0.00000 0.00000 0.00148 0.00148 -2.85561 D42 -0.39159 -0.00002 0.00000 -0.00323 -0.00323 -0.39481 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004743 0.001800 NO RMS Displacement 0.001332 0.001200 NO Predicted change in Energy=-1.992826D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952527 -1.218398 0.246898 2 1 0 -1.310560 -2.144950 -0.201609 3 1 0 -0.824734 -1.299692 1.324903 4 6 0 -1.429317 0.000341 -0.271167 5 1 0 -1.813272 0.000428 -1.291879 6 6 0 -0.952010 1.218871 0.246912 7 1 0 -0.824183 1.300097 1.324918 8 1 0 -1.309650 2.145580 -0.201584 9 6 0 0.952577 1.218471 -0.246835 10 1 0 1.310609 2.145023 0.201673 11 1 0 0.824785 1.299764 -1.324839 12 6 0 1.429367 -0.000268 0.271230 13 1 0 1.813323 -0.000355 1.291941 14 6 0 0.952060 -1.218800 -0.246849 15 1 0 0.824233 -1.300026 -1.324854 16 1 0 1.309701 -2.145508 0.201648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088592 1.811278 0.000000 4 C 1.407496 2.149701 2.145470 0.000000 5 H 2.143421 2.458466 3.084650 1.090539 0.000000 6 C 2.437270 3.412481 2.742521 1.407496 2.143421 7 H 2.742520 3.799368 2.599789 2.145469 3.084649 8 H 3.412481 4.290531 3.799369 2.149701 2.458466 9 C 3.132335 4.054187 3.459817 2.675416 3.197760 10 H 4.054187 5.043514 4.205638 3.511472 4.072913 11 H 3.459817 4.205639 4.061922 2.807080 2.940868 12 C 2.675416 3.511472 2.807080 2.909685 3.599725 13 H 3.197761 4.072914 2.940868 3.599725 4.452901 14 C 1.967546 2.445251 2.373592 2.675416 3.197760 15 H 2.373593 2.555957 3.120945 2.807080 2.940868 16 H 2.445251 2.651110 2.555957 3.511472 4.072914 6 7 8 9 10 6 C 0.000000 7 H 1.088592 0.000000 8 H 1.089883 1.811278 0.000000 9 C 1.967546 2.373593 2.445251 0.000000 10 H 2.445250 2.555957 2.651108 1.089883 0.000000 11 H 2.373593 3.120946 2.555957 1.088592 1.811278 12 C 2.675416 2.807080 3.511471 1.407496 2.149701 13 H 3.197760 2.940868 4.072913 2.143421 2.458465 14 C 3.132335 3.459816 4.054187 2.437270 3.412482 15 H 3.459817 4.061922 4.205638 2.742522 3.799370 16 H 4.054187 4.205638 5.043514 3.412481 4.290531 11 12 13 14 15 11 H 0.000000 12 C 2.145470 0.000000 13 H 3.084649 1.090539 0.000000 14 C 2.742522 1.407496 2.143422 0.000000 15 H 2.599790 2.145470 3.084650 1.088592 0.000000 16 H 3.799369 2.149701 2.458466 1.089883 1.811278 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 0.950371 -1.218629 -0.254200 2 1 0 1.311657 -2.145258 0.191533 3 1 0 0.814263 -1.299890 -1.331189 4 6 0 1.431388 0.000009 0.260182 5 1 0 1.823193 0.000011 1.277907 6 6 0 0.950357 1.218640 -0.254200 7 1 0 0.814248 1.299899 -1.331189 8 1 0 1.311631 2.145273 0.191532 9 6 0 -0.950371 1.218629 0.254200 10 1 0 -1.311656 2.145258 -0.191533 11 1 0 -0.814264 1.299890 1.331189 12 6 0 -1.431388 -0.000008 -0.260182 13 1 0 -1.823194 -0.000010 -1.277906 14 6 0 -0.950356 -1.218641 0.254200 15 1 0 -0.814248 -1.299900 1.331189 16 1 0 -1.311632 -2.145273 -0.191533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147751 4.0709065 2.4592531 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276374779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\g) chair b3lyp-631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000231 -0.000020 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556983030 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001771 -0.000024886 0.000013987 2 1 0.000002278 0.000005957 -0.000001009 3 1 -0.000004299 0.000000372 -0.000007432 4 6 -0.000016274 -0.000000182 -0.000034601 5 1 0.000005180 -0.000000018 0.000007463 6 6 0.000001572 0.000024987 0.000014328 7 1 -0.000004161 -0.000000322 -0.000007508 8 1 0.000002257 -0.000005915 -0.000001092 9 6 -0.000001682 0.000025101 -0.000014227 10 1 -0.000002260 -0.000006040 0.000001011 11 1 0.000004196 -0.000000353 0.000007483 12 6 0.000016192 -0.000000396 0.000034518 13 1 -0.000005183 -0.000000065 -0.000007416 14 6 -0.000001479 -0.000024644 -0.000014000 15 1 0.000004240 0.000000355 0.000007505 16 1 -0.000002349 0.000006050 0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034601 RMS 0.000011934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022422 RMS 0.000005445 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03856 0.00490 0.00787 0.01006 0.01194 Eigenvalues --- 0.01537 0.02508 0.02617 0.03852 0.03973 Eigenvalues --- 0.04155 0.04304 0.05330 0.05406 0.05423 Eigenvalues --- 0.05599 0.05679 0.05843 0.06158 0.06818 Eigenvalues --- 0.06977 0.07271 0.08301 0.10875 0.11890 Eigenvalues --- 0.13745 0.14635 0.15253 0.37515 0.37938 Eigenvalues --- 0.37964 0.38164 0.38192 0.38292 0.38312 Eigenvalues --- 0.38512 0.38598 0.38670 0.38937 0.45579 Eigenvalues --- 0.49270 0.51436 Eigenvectors required to have negative eigenvalues: R9 R4 D2 D39 D17 1 0.56686 -0.56671 -0.11039 -0.11037 -0.11031 D34 D1 D42 D20 D33 1 -0.11023 -0.10711 -0.10706 -0.10686 -0.10682 RFO step: Lambda0=4.107825191D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R2 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R4 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R5 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R6 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R7 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R8 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R9 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R10 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R11 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R13 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R14 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R15 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R16 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A3 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A4 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A5 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A8 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A9 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A10 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A11 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A15 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A16 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A17 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A18 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A19 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A20 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A21 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A22 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A23 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A24 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A27 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A28 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A29 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D2 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D3 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D4 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D5 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D6 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D7 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D8 0.98077 0.00000 0.00000 -0.00001 -0.00001 0.98077 D9 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02926 D10 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D11 2.99078 0.00000 0.00000 0.00001 0.00001 2.99079 D12 0.98077 0.00000 0.00000 -0.00001 -0.00001 0.98077 D13 0.94284 0.00000 0.00000 0.00002 0.00002 0.94286 D14 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D15 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D16 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D17 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D18 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D19 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D20 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D21 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D22 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D23 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D24 -0.94284 0.00000 0.00000 -0.00002 -0.00002 -0.94286 D25 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D26 -2.99078 0.00000 0.00000 -0.00001 -0.00001 -2.99079 D27 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D28 1.02923 0.00000 0.00000 0.00003 0.00003 1.02925 D29 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D30 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D31 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D32 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D33 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D34 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D35 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D36 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D37 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D38 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D39 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D40 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D41 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D42 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000074 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.388208D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,14) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4075 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,9) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.4075 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4945 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2537 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.3892 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.9646 -DE/DX = 0.0 ! ! A5 A(3,1,14) 97.7501 -DE/DX = 0.0 ! ! A6 A(4,1,14) 103.6341 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.6354 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9524 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6354 -DE/DX = 0.0 ! ! A10 A(4,6,7) 117.9645 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.2537 -DE/DX = 0.0 ! ! A12 A(4,6,9) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,9) 97.7502 -DE/DX = 0.0 ! ! A15 A(8,6,9) 102.3892 -DE/DX = 0.0 ! ! A16 A(6,9,10) 102.3892 -DE/DX = 0.0 ! ! A17 A(6,9,11) 97.7501 -DE/DX = 0.0 ! ! A18 A(6,9,12) 103.6341 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4945 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2537 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.9645 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.6354 -DE/DX = 0.0 ! ! A23 A(9,12,14) 119.9524 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6355 -DE/DX = 0.0 ! ! A25 A(1,14,12) 103.6341 -DE/DX = 0.0 ! ! A26 A(1,14,15) 97.7501 -DE/DX = 0.0 ! ! A27 A(1,14,16) 102.3893 -DE/DX = 0.0 ! ! A28 A(12,14,15) 117.9645 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.2537 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -22.621 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -177.578 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -163.6147 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 41.4283 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 89.7736 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -65.1834 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 177.5252 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 56.1942 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -58.9706 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -67.31 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 171.3591 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 56.1942 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 54.021 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -67.3099 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 177.5252 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -41.4284 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 177.578 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 65.1834 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 163.6147 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 22.6211 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -89.7736 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -177.5252 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 67.3099 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -54.021 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -56.1943 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -171.3591 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 67.3099 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 58.9705 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -56.1943 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -177.5253 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -89.7736 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 65.1833 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 22.621 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 177.5779 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 163.6146 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -41.4284 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -65.1833 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 41.4284 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -177.578 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 89.7736 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -163.6147 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -22.6211 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952527 -1.218398 0.246898 2 1 0 -1.310560 -2.144950 -0.201609 3 1 0 -0.824734 -1.299692 1.324903 4 6 0 -1.429317 0.000341 -0.271167 5 1 0 -1.813272 0.000428 -1.291879 6 6 0 -0.952010 1.218871 0.246912 7 1 0 -0.824183 1.300097 1.324918 8 1 0 -1.309650 2.145580 -0.201584 9 6 0 0.952577 1.218471 -0.246835 10 1 0 1.310609 2.145023 0.201673 11 1 0 0.824785 1.299764 -1.324839 12 6 0 1.429367 -0.000268 0.271230 13 1 0 1.813323 -0.000355 1.291941 14 6 0 0.952060 -1.218800 -0.246849 15 1 0 0.824233 -1.300026 -1.324854 16 1 0 1.309701 -2.145508 0.201648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088592 1.811278 0.000000 4 C 1.407496 2.149701 2.145470 0.000000 5 H 2.143421 2.458466 3.084650 1.090539 0.000000 6 C 2.437270 3.412481 2.742521 1.407496 2.143421 7 H 2.742520 3.799368 2.599789 2.145469 3.084649 8 H 3.412481 4.290531 3.799369 2.149701 2.458466 9 C 3.132335 4.054187 3.459817 2.675416 3.197760 10 H 4.054187 5.043514 4.205638 3.511472 4.072913 11 H 3.459817 4.205639 4.061922 2.807080 2.940868 12 C 2.675416 3.511472 2.807080 2.909685 3.599725 13 H 3.197761 4.072914 2.940868 3.599725 4.452901 14 C 1.967546 2.445251 2.373592 2.675416 3.197760 15 H 2.373593 2.555957 3.120945 2.807080 2.940868 16 H 2.445251 2.651110 2.555957 3.511472 4.072914 6 7 8 9 10 6 C 0.000000 7 H 1.088592 0.000000 8 H 1.089883 1.811278 0.000000 9 C 1.967546 2.373593 2.445251 0.000000 10 H 2.445250 2.555957 2.651108 1.089883 0.000000 11 H 2.373593 3.120946 2.555957 1.088592 1.811278 12 C 2.675416 2.807080 3.511471 1.407496 2.149701 13 H 3.197760 2.940868 4.072913 2.143421 2.458465 14 C 3.132335 3.459816 4.054187 2.437270 3.412482 15 H 3.459817 4.061922 4.205638 2.742522 3.799370 16 H 4.054187 4.205638 5.043514 3.412481 4.290531 11 12 13 14 15 11 H 0.000000 12 C 2.145470 0.000000 13 H 3.084649 1.090539 0.000000 14 C 2.742522 1.407496 2.143422 0.000000 15 H 2.599790 2.145470 3.084650 1.088592 0.000000 16 H 3.799369 2.149701 2.458466 1.089883 1.811278 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 0.950371 -1.218629 -0.254200 2 1 0 1.311657 -2.145258 0.191533 3 1 0 0.814263 -1.299890 -1.331189 4 6 0 1.431388 0.000009 0.260182 5 1 0 1.823193 0.000011 1.277907 6 6 0 0.950357 1.218640 -0.254200 7 1 0 0.814248 1.299899 -1.331189 8 1 0 1.311631 2.145273 0.191532 9 6 0 -0.950371 1.218629 0.254200 10 1 0 -1.311656 2.145258 -0.191533 11 1 0 -0.814264 1.299890 1.331189 12 6 0 -1.431388 -0.000008 -0.260182 13 1 0 -1.823194 -0.000010 -1.277906 14 6 0 -0.950356 -1.218641 0.254200 15 1 0 -0.814248 -1.299900 1.331189 16 1 0 -1.311632 -2.145273 -0.191533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147751 4.0709065 2.4592531 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04006 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092113 0.359563 0.375396 0.552865 -0.053272 -0.047609 2 H 0.359563 0.577363 -0.041723 -0.028095 -0.007270 0.005478 3 H 0.375396 -0.041723 0.575623 -0.033089 0.005619 -0.008052 4 C 0.552865 -0.028095 -0.033089 4.831592 0.377856 0.552866 5 H -0.053272 -0.007270 0.005619 0.377856 0.616932 -0.053272 6 C -0.047609 0.005478 -0.008052 0.552866 -0.053272 5.092114 7 H -0.008052 -0.000122 0.004809 -0.033089 0.005619 0.375396 8 H 0.005478 -0.000204 -0.000122 -0.028095 -0.007270 0.359563 9 C -0.021657 0.000565 -0.000150 -0.040062 -0.001121 0.148781 10 H 0.000565 -0.000002 -0.000044 0.002172 -0.000048 -0.009392 11 H -0.000150 -0.000044 0.000066 -0.007663 0.001524 -0.023416 12 C -0.040062 0.002172 -0.007663 -0.055274 -0.000547 -0.040063 13 H -0.001121 -0.000048 0.001524 -0.000547 0.000027 -0.001121 14 C 0.148781 -0.009392 -0.023416 -0.040063 -0.001121 -0.021657 15 H -0.023416 -0.002091 0.002412 -0.007663 0.001524 -0.000150 16 H -0.009392 -0.000788 -0.002091 0.002172 -0.000048 0.000565 7 8 9 10 11 12 1 C -0.008052 0.005478 -0.021657 0.000565 -0.000150 -0.040062 2 H -0.000122 -0.000204 0.000565 -0.000002 -0.000044 0.002172 3 H 0.004809 -0.000122 -0.000150 -0.000044 0.000066 -0.007663 4 C -0.033089 -0.028095 -0.040062 0.002172 -0.007663 -0.055274 5 H 0.005619 -0.007270 -0.001121 -0.000048 0.001524 -0.000547 6 C 0.375396 0.359563 0.148781 -0.009392 -0.023416 -0.040063 7 H 0.575623 -0.041723 -0.023416 -0.002091 0.002412 -0.007663 8 H -0.041723 0.577363 -0.009392 -0.000788 -0.002091 0.002172 9 C -0.023416 -0.009392 5.092113 0.359563 0.375396 0.552866 10 H -0.002091 -0.000788 0.359563 0.577363 -0.041723 -0.028095 11 H 0.002412 -0.002091 0.375396 -0.041723 0.575623 -0.033089 12 C -0.007663 0.002172 0.552866 -0.028095 -0.033089 4.831592 13 H 0.001524 -0.000048 -0.053272 -0.007270 0.005619 0.377856 14 C -0.000150 0.000565 -0.047609 0.005478 -0.008052 0.552865 15 H 0.000066 -0.000044 -0.008052 -0.000122 0.004809 -0.033089 16 H -0.000044 -0.000002 0.005478 -0.000204 -0.000122 -0.028095 13 14 15 16 1 C -0.001121 0.148781 -0.023416 -0.009392 2 H -0.000048 -0.009392 -0.002091 -0.000788 3 H 0.001524 -0.023416 0.002412 -0.002091 4 C -0.000547 -0.040063 -0.007663 0.002172 5 H 0.000027 -0.001121 0.001524 -0.000048 6 C -0.001121 -0.021657 -0.000150 0.000565 7 H 0.001524 -0.000150 0.000066 -0.000044 8 H -0.000048 0.000565 -0.000044 -0.000002 9 C -0.053272 -0.047609 -0.008052 0.005478 10 H -0.007270 0.005478 -0.000122 -0.000204 11 H 0.005619 -0.008052 0.004809 -0.000122 12 C 0.377856 0.552865 -0.033089 -0.028095 13 H 0.616932 -0.053272 0.005619 -0.007270 14 C -0.053272 5.092114 0.375396 0.359563 15 H 0.005619 0.375396 0.575623 -0.041723 16 H -0.007270 0.359563 -0.041723 0.577363 Mulliken charges: 1 1 C -0.330029 2 H 0.144637 3 H 0.150901 4 C -0.045884 5 H 0.114868 6 C -0.330029 7 H 0.150900 8 H 0.144637 9 C -0.330029 10 H 0.144637 11 H 0.150901 12 C -0.045884 13 H 0.114868 14 C -0.330029 15 H 0.150901 16 H 0.144637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034492 4 C 0.068984 6 C -0.034492 9 C -0.034492 12 C 0.068984 14 C -0.034492 Electronic spatial extent (au): = 571.0629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3973 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0147 YYYY= -319.8185 ZZZZ= -91.2957 XXXY= -0.0003 XXXZ= 10.2055 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276374779D+02 E-N=-1.003390422342D+03 KE= 2.321956821715D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RB3LYP|6-31G(d)|C6H10|MYH11|06-Nov- 2014|0||# opt=(calcfc,ts) b3lyp/6-31g(d) geom=connectivity||g) chair b 3lyp-631g||0,1|C,-0.9525269703,-1.2183984507,0.246898309|H,-1.31055995 58,-2.1449502905,-0.2016092156|H,-0.82473365,-1.2996916038,1.324902566 1|C,-1.4293167585,0.000340698,-0.271166888|H,-1.8132724752,0.000427919 7,-1.2918787035|C,-0.9520098933,1.218871131,0.2469119925|H,-0.82418340 43,1.3000969623,1.3249175133|H,-1.3096496926,2.1455801771,-0.201584185 2|C,0.95257714,1.2184705214,-0.2468347333|H,1.3106093608,2.1450226819, 0.2016729855|H,0.8247845614,1.2997639197,-1.3248391492|C,1.4293670537, -0.0002683188,0.2712298715|H,1.8133233796,-0.0003551359,1.2919413801|C ,0.9520598977,-1.2187996385,-0.2468487588|H,0.8242327136,-1.3000263046 ,-1.3248541184|H,1.3097006932,-2.1455082684,0.2016481339||Version=EM64 W-G09RevD.01|State=1-A|HF=-234.556983|RMSD=5.801e-009|RMSF=1.193e-005| Dipole=0.0000002,0.,0.0000001|Quadrupole=-3.2151022,1.9222809,1.292821 3,0.0010826,1.2074165,-0.0002524|PG=C01 [X(C6H10)]||@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 1 minutes 45.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 06 15:57:03 2014.