Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5572. 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 19-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\b3_chair_TS.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts,modredundant) freq b3lyp/6-31g(d) geom=connectivity -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=120,26=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41242 0.00003 -0.27758 H 1.80415 0.00012 -1.27959 C 0.97722 -1.20638 0.25661 H 1.30071 -2.12578 -0.19927 H 0.82319 -1.27886 1.31728 C 0.97721 1.20634 0.25677 H 0.82305 1.2786 1.31744 H 1.30071 2.12585 -0.19891 C -1.41241 0.00004 0.27759 H -1.80411 0.00013 1.27961 C -0.97723 -1.20637 -0.25661 H -1.30072 -2.12578 0.19927 H -0.82322 -1.27885 -1.31729 C -0.97721 1.20635 -0.25677 H -0.82307 1.2786 -1.31745 H -1.30069 2.12586 0.1989 Add virtual bond connecting atoms C11 and C3 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.82D+00. The following ModRedundant input section has been read: B 6 14 D B 3 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0207 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0208 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 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) 118.1794 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1776 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5289 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0057 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8911 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8482 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8146 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 100.5553 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.4358 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8892 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0085 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.8431 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.816 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 96.4383 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 100.5537 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1794 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1776 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5287 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8478 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 100.5544 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 96.4366 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0061 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8908 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8147 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8427 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 96.4392 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 100.5529 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8888 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.009 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8161 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0489 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4851 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2398 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7425 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8213 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 68.4537 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.4935 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.0525 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 91.2323 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 35.8126 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.7463 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -68.4616 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.9392 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -177.8321 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 66.4237 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -177.8322 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 59.2749 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.4693 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 66.4238 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -56.4691 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -172.2133 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.9585 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) -66.4018 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) 177.8522 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -66.4019 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 172.2378 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.4918 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 177.8522 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.4919 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -59.2541 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -91.2382 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0495 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.4861 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) 68.4548 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7425 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.8209 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 91.2307 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -164.4944 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -18.053 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -68.4627 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 35.8122 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.7463 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 1.412416 0.000032 -0.277578 2 1 0 1.804146 0.000122 -1.279587 3 6 0 0.977220 -1.206375 0.256607 4 1 0 1.300714 -2.125780 -0.199273 5 1 0 0.823192 -1.278860 1.317283 6 6 0 0.977207 1.206344 0.256770 7 1 0 0.823053 1.278602 1.317438 8 1 0 1.300710 2.125847 -0.198907 9 6 0 -1.412411 0.000039 0.277585 10 1 0 -1.804114 0.000131 1.279605 11 6 0 -0.977230 -1.206368 -0.256610 12 1 0 -1.300715 -2.125776 0.199270 13 1 0 -0.823217 -1.278845 -1.317289 14 6 0 -0.977205 1.206347 -0.256773 15 1 0 -0.823066 1.278595 -1.317445 16 1 0 -1.300689 2.125856 0.198903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.389305 2.121163 0.000000 4 H 2.130184 2.437208 1.076002 0.000000 5 H 2.127518 3.056436 1.074250 1.801456 0.000000 6 C 1.389289 2.121130 2.412719 3.378710 2.706409 7 H 2.127479 3.056402 2.706333 3.757444 2.557462 8 H 2.130201 2.437216 3.378734 4.251627 3.757511 9 C 2.878863 3.573657 2.676978 3.479590 2.777494 10 H 3.573637 4.423687 3.199688 4.043085 2.922323 11 C 2.676985 3.199711 2.020709 2.457160 2.392470 12 H 3.479587 4.043096 2.457147 2.631781 2.545231 13 H 2.777513 2.922365 2.392483 2.545259 3.106708 14 C 2.676923 3.199538 3.147152 4.036743 3.448962 15 H 2.777306 2.922015 3.448731 4.165395 4.023995 16 H 3.479526 4.042855 4.036826 5.000225 4.165781 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076003 1.801467 0.000000 9 C 2.676916 2.777286 3.479530 0.000000 10 H 3.199514 2.921973 4.042845 1.075860 0.000000 11 C 3.147151 3.448728 4.036830 1.389304 2.121163 12 H 4.036739 4.165391 5.000226 2.130187 2.437215 13 H 3.448964 4.023994 4.165786 2.127514 3.056435 14 C 2.020755 2.392549 2.457178 1.389288 2.121130 15 H 2.392563 3.106818 2.545464 2.127476 3.056402 16 H 2.457165 2.545435 2.631640 2.130204 2.437224 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074250 1.801457 0.000000 14 C 2.412715 3.378709 2.706397 0.000000 15 H 2.706322 3.757435 2.557440 1.074246 0.000000 16 H 3.378733 4.251632 3.757500 1.076002 1.801468 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 -1.412416 -0.000036 -0.277578 2 1 0 -1.804146 -0.000127 -1.279587 3 6 0 -0.977223 1.206373 0.256607 4 1 0 -1.300720 2.125777 -0.199273 5 1 0 -0.823195 1.278858 1.317283 6 6 0 -0.977204 -1.206346 0.256770 7 1 0 -0.823050 -1.278604 1.317438 8 1 0 -1.300704 -2.125850 -0.198907 9 6 0 1.412411 -0.000035 0.277585 10 1 0 1.804114 -0.000126 1.279605 11 6 0 0.977227 1.206371 -0.256610 12 1 0 1.300709 2.125780 0.199270 13 1 0 0.823214 1.278847 -1.317289 14 6 0 0.977208 -1.206344 -0.256773 15 1 0 0.823069 -1.278593 -1.317445 16 1 0 1.300695 -2.125852 0.198903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895930 4.0334776 2.4711710 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 231.7452063033 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) = -234.554473170 A.U. after 12 cycles NFock= 12 Conv=0.77D-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= 1.34D-01 2.09D-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= 2.31D-02 5.89D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-04 3.30D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.62D-07 9.09D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-10 2.09D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.29D-14 6.36D-08. 1 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.33D-17 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 -10.18065 -10.18064 -10.18064 -10.16429 Alpha occ. eigenvalues -- -10.16429 -0.80942 -0.75410 -0.69867 -0.63361 Alpha occ. eigenvalues -- -0.55682 -0.54557 -0.47456 -0.45426 -0.43563 Alpha occ. eigenvalues -- -0.40541 -0.37429 -0.36275 -0.35920 -0.35150 Alpha occ. eigenvalues -- -0.33790 -0.25140 -0.19864 Alpha virt. eigenvalues -- 0.00319 0.05032 0.11102 0.11483 0.13346 Alpha virt. eigenvalues -- 0.14412 0.15290 0.15854 0.19327 0.19529 Alpha virt. eigenvalues -- 0.20366 0.20549 0.22951 0.31510 0.32008 Alpha virt. eigenvalues -- 0.36217 0.36527 0.50416 0.50723 0.51349 Alpha virt. eigenvalues -- 0.52530 0.57456 0.57515 0.60771 0.63211 Alpha virt. eigenvalues -- 0.63417 0.65707 0.67286 0.73326 0.75330 Alpha virt. eigenvalues -- 0.80027 0.81749 0.82570 0.85335 0.87111 Alpha virt. eigenvalues -- 0.87614 0.88492 0.91305 0.95034 0.95382 Alpha virt. eigenvalues -- 0.96016 0.97166 0.99104 1.07675 1.17188 Alpha virt. eigenvalues -- 1.18946 1.22737 1.23553 1.38008 1.39785 Alpha virt. eigenvalues -- 1.41914 1.54309 1.56237 1.56300 1.73323 Alpha virt. eigenvalues -- 1.74424 1.74791 1.79717 1.81753 1.90168 Alpha virt. eigenvalues -- 1.99368 2.02580 2.04819 2.07405 2.08751 Alpha virt. eigenvalues -- 2.10230 2.24486 2.27046 2.27315 2.27741 Alpha virt. eigenvalues -- 2.30172 2.30981 2.33064 2.50906 2.54261 Alpha virt. eigenvalues -- 2.60280 2.60510 2.77883 2.81345 2.86812 Alpha virt. eigenvalues -- 2.89768 4.17395 4.27044 4.28231 4.41839 Alpha virt. eigenvalues -- 4.42264 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786222 0.379939 0.566690 -0.028262 -0.033443 0.566713 2 H 0.379939 0.617856 -0.054915 -0.007563 0.005998 -0.054917 3 C 0.566690 -0.054915 5.088271 0.362201 0.377030 -0.046245 4 H -0.028262 -0.007563 0.362201 0.574627 -0.042453 0.005822 5 H -0.033443 0.005998 0.377030 -0.042453 0.571778 -0.009260 6 C 0.566713 -0.054917 -0.046245 0.005822 -0.009260 5.088270 7 H -0.033448 0.005998 -0.009261 -0.000096 0.005312 0.377030 8 H -0.028259 -0.007563 0.005822 -0.000231 -0.000096 0.362199 9 C -0.052455 -0.000375 -0.038312 0.001938 -0.006973 -0.038311 10 H -0.000375 0.000027 -0.001117 -0.000045 0.001548 -0.001119 11 C -0.038311 -0.001117 0.137320 -0.008701 -0.020609 -0.023382 12 H 0.001938 -0.000045 -0.008701 -0.000770 -0.002029 0.000595 13 H -0.006973 0.001548 -0.020608 -0.002029 0.002257 -0.000202 14 C -0.038310 -0.001119 -0.023382 0.000595 -0.000202 0.137287 15 H -0.006973 0.001550 -0.000202 -0.000044 0.000080 -0.020605 16 H 0.001938 -0.000045 0.000595 -0.000002 -0.000044 -0.008699 7 8 9 10 11 12 1 C -0.033448 -0.028259 -0.052455 -0.000375 -0.038311 0.001938 2 H 0.005998 -0.007563 -0.000375 0.000027 -0.001117 -0.000045 3 C -0.009261 0.005822 -0.038312 -0.001117 0.137320 -0.008701 4 H -0.000096 -0.000231 0.001938 -0.000045 -0.008701 -0.000770 5 H 0.005312 -0.000096 -0.006973 0.001548 -0.020609 -0.002029 6 C 0.377030 0.362199 -0.038311 -0.001119 -0.023382 0.000595 7 H 0.571782 -0.042453 -0.006974 0.001550 -0.000202 -0.000044 8 H -0.042453 0.574620 0.001938 -0.000045 0.000595 -0.000002 9 C -0.006974 0.001938 4.786224 0.379939 0.566690 -0.028262 10 H 0.001550 -0.000045 0.379939 0.617857 -0.054916 -0.007563 11 C -0.000202 0.000595 0.566690 -0.054916 5.088270 0.362201 12 H -0.000044 -0.000002 -0.028262 -0.007563 0.362201 0.574626 13 H 0.000080 -0.000044 -0.033443 0.005998 0.377029 -0.042453 14 C -0.020606 -0.008699 0.566713 -0.054917 -0.046245 0.005822 15 H 0.002257 -0.002027 -0.033449 0.005998 -0.009261 -0.000096 16 H -0.002027 -0.000771 -0.028259 -0.007563 0.005822 -0.000231 13 14 15 16 1 C -0.006973 -0.038310 -0.006973 0.001938 2 H 0.001548 -0.001119 0.001550 -0.000045 3 C -0.020608 -0.023382 -0.000202 0.000595 4 H -0.002029 0.000595 -0.000044 -0.000002 5 H 0.002257 -0.000202 0.000080 -0.000044 6 C -0.000202 0.137287 -0.020605 -0.008699 7 H 0.000080 -0.020606 0.002257 -0.002027 8 H -0.000044 -0.008699 -0.002027 -0.000771 9 C -0.033443 0.566713 -0.033449 -0.028259 10 H 0.005998 -0.054917 0.005998 -0.007563 11 C 0.377029 -0.046245 -0.009261 0.005822 12 H -0.042453 0.005822 -0.000096 -0.000231 13 H 0.571777 -0.009261 0.005312 -0.000096 14 C -0.009261 5.088269 0.377029 0.362199 15 H 0.005312 0.377029 0.571781 -0.042452 16 H -0.000096 0.362199 -0.042452 0.574619 Mulliken charges: 1 1 C -0.036630 2 H 0.114743 3 C -0.335185 4 H 0.145014 5 H 0.151108 6 C -0.335174 7 H 0.151104 8 H 0.145017 9 C -0.036629 10 H 0.114743 11 C -0.335184 12 H 0.145015 13 H 0.151108 14 C -0.335173 15 H 0.151104 16 H 0.145018 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078114 3 C -0.039063 6 C -0.039052 9 C 0.078114 11 C -0.039062 14 C -0.039051 APT charges: 1 1 C -0.409758 2 H 0.421603 3 C -0.870119 4 H 0.496833 5 H 0.367350 6 C -0.870068 7 H 0.367308 8 H 0.496850 9 C -0.409754 10 H 0.421597 11 C -0.870117 12 H 0.496832 13 H 0.367351 14 C -0.870066 15 H 0.367308 16 H 0.496850 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011844 3 C -0.005936 6 C -0.005910 9 C 0.011844 11 C -0.005934 14 C -0.005908 Electronic spatial extent (au): = 567.6672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2026 YY= -35.4616 ZZ= -36.1371 XY= 0.0000 XZ= 1.7052 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2688 YY= 2.4722 ZZ= 1.7967 XY= 0.0000 XZ= 1.7052 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0013 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0005 XXZ= -0.0002 XZZ= 0.0001 YZZ= 0.0006 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7602 YYYY= -312.5112 ZZZZ= -90.7459 XXXY= 0.0000 XXXZ= 10.3599 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.5127 ZZZY= 0.0000 XXYY= -110.9568 XXZZ= -72.9772 YYZZ= -69.1477 XXYZ= 0.0000 YYXZ= 3.5260 ZZXY= 0.0000 N-N= 2.317452063033D+02 E-N=-1.005885136801D+03 KE= 2.325119713276D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.957 0.000 121.009 11.592 0.000 77.544 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 0.009039785 -0.000001467 0.004130476 2 1 0.002577808 -0.000001394 -0.009830449 3 6 -0.005849332 -0.002107430 -0.004194492 4 1 0.003751829 -0.008005350 -0.002746522 5 1 -0.000705882 -0.001026049 0.009236762 6 6 -0.005841814 0.002108686 -0.004197259 7 1 -0.000710312 0.001028994 0.009239698 8 1 0.003752169 0.008004001 -0.002745568 9 6 -0.009040811 -0.000001161 -0.004129767 10 1 -0.002577869 -0.000001392 0.009830171 11 6 0.005850092 -0.002107996 0.004194149 12 1 -0.003752325 -0.008005159 0.002746478 13 1 0.000706124 -0.001026263 -0.009236607 14 6 0.005842811 0.002108486 0.004196030 15 1 0.000710535 0.001029162 -0.009238943 16 1 -0.003752807 0.008004332 0.002745843 ------------------------------------------------------------------- Cartesian Forces: Max 0.009830449 RMS 0.005242846 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012593479 RMS 0.004209149 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 --- -0.03856 0.00489 0.00820 0.00997 0.01195 Eigenvalues --- 0.01535 0.02506 0.02619 0.03857 0.03977 Eigenvalues --- 0.04158 0.04303 0.05333 0.05407 0.05421 Eigenvalues --- 0.05606 0.05683 0.05844 0.06155 0.06827 Eigenvalues --- 0.06982 0.07273 0.08285 0.10896 0.11939 Eigenvalues --- 0.13779 0.14641 0.15268 0.37520 0.37935 Eigenvalues --- 0.38058 0.38166 0.38194 0.38306 0.38313 Eigenvalues --- 0.38599 0.38671 0.38732 0.38939 0.45581 Eigenvalues --- 0.49267 0.51974 Eigenvectors required to have negative eigenvalues: R9 R6 D42 D35 D11 1 -0.56468 0.56467 -0.11320 -0.11319 -0.11319 D4 D39 D8 D32 D1 1 -0.11319 -0.11031 -0.11031 -0.11029 -0.11029 RFO step: Lambda0=2.266059701D-10 Lambda=-4.48440529D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01613897 RMS(Int)= 0.00046167 Iteration 2 RMS(Cart)= 0.00033704 RMS(Int)= 0.00027859 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.01010 0.00000 0.02608 0.02608 2.05916 R2 2.62541 0.01259 0.00000 0.02832 0.02832 2.65373 R3 2.62538 0.01259 0.00000 0.02834 0.02834 2.65372 R4 2.03335 0.00914 0.00000 0.02413 0.02413 2.05748 R5 2.03004 0.00928 0.00000 0.02476 0.02476 2.05480 R6 3.81859 0.00276 0.00000 -0.04540 -0.04540 3.77318 R7 2.03003 0.00929 0.00000 0.02477 0.02477 2.05480 R8 2.03335 0.00913 0.00000 0.02413 0.02413 2.05748 R9 3.81867 0.00276 0.00000 -0.04550 -0.04550 3.77318 R10 2.03308 0.01010 0.00000 0.02607 0.02607 2.05916 R11 2.62540 0.01259 0.00000 0.02832 0.02832 2.65373 R12 2.62537 0.01259 0.00000 0.02835 0.02835 2.65372 R13 2.03335 0.00914 0.00000 0.02413 0.02413 2.05748 R14 2.03004 0.00928 0.00000 0.02476 0.02476 2.05480 R15 2.03003 0.00929 0.00000 0.02477 0.02477 2.05480 R16 2.03335 0.00914 0.00000 0.02413 0.02413 2.05748 A1 2.06262 -0.00024 0.00000 -0.00619 -0.00657 2.05605 A2 2.06259 -0.00023 0.00000 -0.00616 -0.00654 2.05605 A3 2.10363 0.00014 0.00000 -0.00475 -0.00540 2.09823 A4 2.07704 0.00003 0.00000 -0.00690 -0.00761 2.06943 A5 2.07504 -0.00031 0.00000 -0.01083 -0.01136 2.06368 A6 1.77759 0.00060 0.00000 0.02123 0.02123 1.79882 A7 1.98644 -0.00041 0.00000 -0.01476 -0.01530 1.97114 A8 1.75502 0.00087 0.00000 0.02453 0.02450 1.77952 A9 1.68312 -0.00028 0.00000 0.01175 0.01188 1.69500 A10 2.07501 -0.00031 0.00000 -0.01081 -0.01134 2.06366 A11 2.07709 0.00003 0.00000 -0.00693 -0.00764 2.06945 A12 1.77750 0.00060 0.00000 0.02129 0.02129 1.79878 A13 1.98646 -0.00041 0.00000 -0.01478 -0.01532 1.97114 A14 1.68317 -0.00028 0.00000 0.01172 0.01185 1.69502 A15 1.75499 0.00087 0.00000 0.02455 0.02453 1.77952 A16 2.06262 -0.00024 0.00000 -0.00619 -0.00657 2.05605 A17 2.06259 -0.00023 0.00000 -0.00616 -0.00654 2.05605 A18 2.10362 0.00014 0.00000 -0.00475 -0.00539 2.09823 A19 1.77758 0.00060 0.00000 0.02124 0.02124 1.79882 A20 1.75501 0.00087 0.00000 0.02454 0.02452 1.77952 A21 1.68314 -0.00028 0.00000 0.01174 0.01187 1.69501 A22 2.07705 0.00003 0.00000 -0.00691 -0.00762 2.06943 A23 2.07504 -0.00031 0.00000 -0.01083 -0.01136 2.06368 A24 1.98644 -0.00041 0.00000 -0.01476 -0.01530 1.97114 A25 1.77749 0.00060 0.00000 0.02129 0.02129 1.79878 A26 1.68318 -0.00028 0.00000 0.01171 0.01184 1.69502 A27 1.75498 0.00087 0.00000 0.02456 0.02454 1.77952 A28 2.07500 -0.00031 0.00000 -0.01081 -0.01134 2.06366 A29 2.07710 0.00003 0.00000 -0.00694 -0.00765 2.06945 A30 1.98647 -0.00041 0.00000 -0.01478 -0.01532 1.97114 D1 0.31501 0.00130 0.00000 0.05642 0.05621 0.37123 D2 2.87081 -0.00009 0.00000 -0.00800 -0.00782 2.86299 D3 -1.59244 -0.00016 0.00000 0.01542 0.01539 -1.57705 D4 3.10219 0.00023 0.00000 0.00143 0.00129 3.10349 D5 -0.62520 -0.00116 0.00000 -0.06299 -0.06274 -0.68794 D6 1.19474 -0.00123 0.00000 -0.03957 -0.03953 1.15521 D7 -2.87095 0.00009 0.00000 0.00806 0.00788 -2.86307 D8 -0.31507 -0.00130 0.00000 -0.05642 -0.05621 -0.37129 D9 1.59230 0.00016 0.00000 -0.01536 -0.01533 1.57697 D10 0.62505 0.00116 0.00000 0.06306 0.06281 0.68786 D11 -3.10226 -0.00023 0.00000 -0.00143 -0.00129 -3.10355 D12 -1.19488 0.00124 0.00000 0.03963 0.03959 -1.15529 D13 -0.95887 0.00064 0.00000 0.01185 0.01212 -0.94675 D14 -3.10376 0.00007 0.00000 0.00265 0.00268 -3.10108 D15 1.15931 0.00038 0.00000 0.00965 0.00981 1.16913 D16 -3.10376 0.00007 0.00000 0.00265 0.00268 -3.10108 D17 1.03454 -0.00050 0.00000 -0.00655 -0.00677 1.02778 D18 -0.98557 -0.00019 0.00000 0.00045 0.00037 -0.98521 D19 1.15931 0.00037 0.00000 0.00965 0.00981 1.16913 D20 -0.98557 -0.00019 0.00000 0.00045 0.00037 -0.98521 D21 -3.00569 0.00011 0.00000 0.00745 0.00750 -2.99819 D22 0.95921 -0.00064 0.00000 -0.01202 -0.01229 0.94691 D23 -1.15893 -0.00038 0.00000 -0.00985 -0.01001 -1.16894 D24 3.10411 -0.00007 0.00000 -0.00282 -0.00285 3.10125 D25 -1.15893 -0.00038 0.00000 -0.00984 -0.01001 -1.16894 D26 3.00612 -0.00012 0.00000 -0.00767 -0.00772 2.99839 D27 0.98597 0.00019 0.00000 -0.00065 -0.00056 0.98540 D28 3.10411 -0.00007 0.00000 -0.00282 -0.00285 3.10126 D29 0.98597 0.00019 0.00000 -0.00065 -0.00057 0.98540 D30 -1.03418 0.00050 0.00000 0.00637 0.00659 -1.02759 D31 -1.59241 -0.00016 0.00000 0.01540 0.01537 -1.57704 D32 0.31502 0.00130 0.00000 0.05642 0.05621 0.37123 D33 2.87082 -0.00009 0.00000 -0.00801 -0.00783 2.86299 D34 1.19476 -0.00124 0.00000 -0.03958 -0.03955 1.15522 D35 3.10219 0.00023 0.00000 0.00144 0.00130 3.10349 D36 -0.62519 -0.00116 0.00000 -0.06299 -0.06275 -0.68794 D37 1.59228 0.00016 0.00000 -0.01534 -0.01531 1.57697 D38 -2.87097 0.00009 0.00000 0.00807 0.00789 -2.86307 D39 -0.31508 -0.00130 0.00000 -0.05642 -0.05621 -0.37129 D40 -1.19490 0.00124 0.00000 0.03965 0.03961 -1.15529 D41 0.62504 0.00116 0.00000 0.06306 0.06281 0.68785 D42 -3.10226 -0.00023 0.00000 -0.00143 -0.00129 -3.10355 Item Value Threshold Converged? Maximum Force 0.012593 0.000450 NO RMS Force 0.004209 0.000300 NO Maximum Displacement 0.036460 0.001800 NO RMS Displacement 0.015997 0.001200 NO Predicted change in Energy=-2.369915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429994 0.000011 -0.274441 2 1 0 1.817971 0.000047 -1.292689 3 6 0 0.966560 -1.217505 0.249884 4 1 0 1.316040 -2.145074 -0.200569 5 1 0 0.827610 -1.294804 1.325546 6 6 0 0.966544 1.217484 0.249961 7 1 0 0.827523 1.294673 1.325622 8 1 0 1.316044 2.145100 -0.200379 9 6 0 -1.429993 0.000018 0.274443 10 1 0 -1.817964 0.000057 1.292693 11 6 0 -0.966566 -1.217500 -0.249884 12 1 0 -1.316049 -2.145067 0.200568 13 1 0 -0.827617 -1.294798 -1.325547 14 6 0 -0.966538 1.217488 -0.249962 15 1 0 -0.827517 1.294674 -1.325623 16 1 0 -1.316032 2.145106 0.200377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089658 0.000000 3 C 1.404291 2.141697 0.000000 4 H 2.149379 2.458904 1.088773 0.000000 5 H 2.144615 3.084253 1.087351 1.813987 0.000000 6 C 1.404288 2.141693 2.434989 3.410560 2.736381 7 H 2.144603 3.084250 2.736344 3.794702 2.589477 8 H 2.149390 2.458927 3.410570 4.290173 3.794727 9 C 2.912182 3.606269 2.688202 3.516781 2.806805 10 H 3.606265 4.461416 3.213017 4.080857 2.945642 11 C 2.688203 3.213022 1.996683 2.464369 2.388938 12 H 3.516781 4.080860 2.464368 2.662481 2.565892 13 H 2.806807 2.945648 2.388939 2.565894 3.125392 14 C 2.688163 3.212933 3.148953 4.064409 3.465949 15 H 2.806688 2.945464 3.465830 4.206240 4.058761 16 H 3.516752 4.080748 4.064459 5.049178 4.206446 6 7 8 9 10 6 C 0.000000 7 H 1.087351 0.000000 8 H 1.088773 1.813989 0.000000 9 C 2.688162 2.806686 3.516753 0.000000 10 H 3.212928 2.945457 4.080745 1.089658 0.000000 11 C 3.148953 3.465831 4.064459 1.404291 2.141697 12 H 4.064409 4.206240 5.049178 2.149379 2.458904 13 H 3.465949 4.058761 4.206445 2.144615 3.084253 14 C 1.996680 2.388949 2.464366 1.404288 2.141693 15 H 2.388950 3.125421 2.565980 2.144603 3.084250 16 H 2.464365 2.565977 2.662410 2.149390 2.458928 11 12 13 14 15 11 C 0.000000 12 H 1.088773 0.000000 13 H 1.087351 1.813987 0.000000 14 C 2.434988 3.410559 2.736378 0.000000 15 H 2.736342 3.794699 2.589472 1.087351 0.000000 16 H 3.410569 4.290173 3.794724 1.088773 1.813989 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 -1.431496 -0.000017 -0.266497 2 1 0 -1.825121 -0.000054 -1.282575 3 6 0 -0.965160 1.217500 0.255246 4 1 0 -1.317138 2.145068 -0.193258 5 1 0 -0.820240 1.294800 1.330121 6 6 0 -0.965138 -1.217489 0.255324 7 1 0 -0.820146 -1.294677 1.330196 8 1 0 -1.317130 -2.145105 -0.193068 9 6 0 1.431495 -0.000017 0.266498 10 1 0 1.825114 -0.000054 1.282579 11 6 0 0.965161 1.217500 -0.255247 12 1 0 1.317138 2.145068 0.193257 13 1 0 0.820242 1.294797 -1.330122 14 6 0 0.965139 -1.217488 -0.255324 15 1 0 0.820148 -1.294675 -1.330197 16 1 0 1.317130 -2.145105 0.193067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5175348 4.0191001 2.4439383 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 230.2054084289 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\etz13\Desktop\TS\Cope3\b3_chair_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 -0.002879 0.000000 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) = -234.556905224 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001425508 -0.000001115 0.000800673 2 1 -0.000123382 -0.000000026 -0.000603258 3 6 -0.001309309 -0.000202905 -0.000737836 4 1 0.000281383 -0.000419565 -0.000026130 5 1 0.000136022 -0.000153726 0.000507730 6 6 -0.001309366 0.000203084 -0.000737999 7 1 0.000136335 0.000155214 0.000508097 8 1 0.000281436 0.000419041 -0.000027133 9 6 -0.001425377 -0.000001085 -0.000800707 10 1 0.000123225 -0.000000027 0.000603148 11 6 0.001309349 -0.000202998 0.000737916 12 1 -0.000281380 -0.000419581 0.000026116 13 1 -0.000136053 -0.000153759 -0.000507725 14 6 0.001309421 0.000203105 0.000738007 15 1 -0.000136367 0.000155245 -0.000508042 16 1 -0.000281445 0.000419098 0.000027143 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425508 RMS 0.000604313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852468 RMS 0.000268329 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 --- -0.03855 0.00489 0.00870 0.01045 0.01195 Eigenvalues --- 0.01538 0.02505 0.02618 0.03855 0.03976 Eigenvalues --- 0.04155 0.04307 0.05332 0.05405 0.05425 Eigenvalues --- 0.05603 0.05681 0.05842 0.06158 0.06822 Eigenvalues --- 0.06979 0.07271 0.08306 0.10888 0.11919 Eigenvalues --- 0.13765 0.14641 0.15257 0.37517 0.37935 Eigenvalues --- 0.37977 0.38166 0.38194 0.38297 0.38313 Eigenvalues --- 0.38518 0.38599 0.38671 0.38938 0.45577 Eigenvalues --- 0.49266 0.51549 Eigenvectors required to have negative eigenvalues: R9 R6 D42 D35 D11 1 -0.56630 0.56628 -0.11120 -0.11119 -0.11119 D4 D39 D8 D32 D1 1 -0.11119 -0.10801 -0.10801 -0.10800 -0.10799 RFO step: Lambda0=6.277652009D-13 Lambda=-1.32370491D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00572152 RMS(Int)= 0.00006898 Iteration 2 RMS(Cart)= 0.00004973 RMS(Int)= 0.00004954 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05916 0.00052 0.00000 0.00177 0.00177 2.06093 R2 2.65373 0.00085 0.00000 0.00502 0.00502 2.65875 R3 2.65372 0.00085 0.00000 0.00503 0.00503 2.65875 R4 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R5 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R6 3.77318 -0.00027 0.00000 -0.04554 -0.04554 3.72764 R7 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R8 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R9 3.77318 -0.00027 0.00000 -0.04554 -0.04554 3.72764 R10 2.05916 0.00052 0.00000 0.00177 0.00177 2.06093 R11 2.65373 0.00085 0.00000 0.00502 0.00502 2.65875 R12 2.65372 0.00085 0.00000 0.00503 0.00503 2.65875 R13 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R14 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R15 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R16 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 A1 2.05605 -0.00006 0.00000 -0.00238 -0.00245 2.05360 A2 2.05605 -0.00006 0.00000 -0.00238 -0.00245 2.05360 A3 2.09823 0.00004 0.00000 -0.00392 -0.00405 2.09418 A4 2.06943 0.00002 0.00000 -0.00449 -0.00457 2.06486 A5 2.06368 -0.00007 0.00000 -0.00407 -0.00420 2.05947 A6 1.79882 0.00008 0.00000 0.00852 0.00854 1.80736 A7 1.97114 -0.00009 0.00000 -0.00641 -0.00651 1.96463 A8 1.77952 0.00009 0.00000 0.00648 0.00648 1.78601 A9 1.69500 0.00005 0.00000 0.00915 0.00916 1.70416 A10 2.06366 -0.00007 0.00000 -0.00406 -0.00419 2.05947 A11 2.06945 0.00002 0.00000 -0.00450 -0.00459 2.06486 A12 1.79878 0.00008 0.00000 0.00855 0.00857 1.80735 A13 1.97114 -0.00009 0.00000 -0.00641 -0.00651 1.96463 A14 1.69502 0.00005 0.00000 0.00914 0.00915 1.70417 A15 1.77952 0.00009 0.00000 0.00648 0.00648 1.78601 A16 2.05605 -0.00006 0.00000 -0.00238 -0.00245 2.05360 A17 2.05605 -0.00006 0.00000 -0.00238 -0.00245 2.05360 A18 2.09823 0.00004 0.00000 -0.00392 -0.00405 2.09418 A19 1.79882 0.00008 0.00000 0.00852 0.00854 1.80736 A20 1.77952 0.00009 0.00000 0.00648 0.00648 1.78601 A21 1.69501 0.00005 0.00000 0.00915 0.00916 1.70416 A22 2.06943 0.00002 0.00000 -0.00449 -0.00457 2.06486 A23 2.06368 -0.00007 0.00000 -0.00407 -0.00420 2.05947 A24 1.97114 -0.00009 0.00000 -0.00641 -0.00651 1.96463 A25 1.79878 0.00008 0.00000 0.00855 0.00857 1.80735 A26 1.69502 0.00005 0.00000 0.00913 0.00914 1.70417 A27 1.77952 0.00009 0.00000 0.00648 0.00649 1.78601 A28 2.06366 -0.00007 0.00000 -0.00406 -0.00419 2.05947 A29 2.06945 0.00002 0.00000 -0.00450 -0.00459 2.06486 A30 1.97114 -0.00009 0.00000 -0.00641 -0.00651 1.96463 D1 0.37123 0.00025 0.00000 0.02034 0.02031 0.39153 D2 2.86299 -0.00002 0.00000 -0.00601 -0.00598 2.85701 D3 -1.57705 0.00007 0.00000 0.00869 0.00868 -1.56836 D4 3.10349 -0.00001 0.00000 -0.00341 -0.00343 3.10005 D5 -0.68794 -0.00027 0.00000 -0.02977 -0.02972 -0.71766 D6 1.15521 -0.00019 0.00000 -0.01507 -0.01506 1.14016 D7 -2.86307 0.00002 0.00000 0.00607 0.00604 -2.85703 D8 -0.37129 -0.00025 0.00000 -0.02030 -0.02026 -0.39155 D9 1.57697 -0.00007 0.00000 -0.00863 -0.00862 1.56835 D10 0.68786 0.00027 0.00000 0.02983 0.02978 0.71764 D11 -3.10355 0.00001 0.00000 0.00346 0.00348 -3.10007 D12 -1.15529 0.00019 0.00000 0.01513 0.01512 -1.14017 D13 -0.94675 0.00012 0.00000 0.00327 0.00329 -0.94346 D14 -3.10108 0.00003 0.00000 0.00205 0.00205 -3.09903 D15 1.16913 0.00008 0.00000 0.00454 0.00457 1.17369 D16 -3.10108 0.00003 0.00000 0.00205 0.00205 -3.09903 D17 1.02778 -0.00006 0.00000 0.00082 0.00081 1.02859 D18 -0.98521 -0.00001 0.00000 0.00332 0.00333 -0.98188 D19 1.16913 0.00008 0.00000 0.00454 0.00457 1.17369 D20 -0.98521 -0.00001 0.00000 0.00332 0.00333 -0.98188 D21 -2.99819 0.00005 0.00000 0.00582 0.00585 -2.99234 D22 0.94691 -0.00012 0.00000 -0.00340 -0.00342 0.94349 D23 -1.16894 -0.00008 0.00000 -0.00470 -0.00472 -1.17366 D24 3.10125 -0.00003 0.00000 -0.00219 -0.00219 3.09906 D25 -1.16894 -0.00008 0.00000 -0.00470 -0.00472 -1.17366 D26 2.99839 -0.00005 0.00000 -0.00599 -0.00601 2.99238 D27 0.98540 0.00001 0.00000 -0.00348 -0.00349 0.98192 D28 3.10126 -0.00003 0.00000 -0.00219 -0.00219 3.09906 D29 0.98540 0.00001 0.00000 -0.00348 -0.00349 0.98192 D30 -1.02759 0.00006 0.00000 -0.00098 -0.00096 -1.02855 D31 -1.57704 0.00007 0.00000 0.00868 0.00868 -1.56836 D32 0.37123 0.00025 0.00000 0.02034 0.02030 0.39153 D33 2.86299 -0.00002 0.00000 -0.00601 -0.00598 2.85701 D34 1.15522 -0.00019 0.00000 -0.01507 -0.01506 1.14016 D35 3.10349 -0.00001 0.00000 -0.00341 -0.00343 3.10005 D36 -0.68794 -0.00027 0.00000 -0.02977 -0.02972 -0.71766 D37 1.57697 -0.00007 0.00000 -0.00862 -0.00862 1.56835 D38 -2.86307 0.00002 0.00000 0.00608 0.00605 -2.85703 D39 -0.37129 -0.00025 0.00000 -0.02029 -0.02026 -0.39155 D40 -1.15529 0.00019 0.00000 0.01513 0.01512 -1.14017 D41 0.68785 0.00027 0.00000 0.02983 0.02978 0.71764 D42 -3.10355 0.00001 0.00000 0.00346 0.00348 -3.10007 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.022198 0.001800 NO RMS Displacement 0.005715 0.001200 NO Predicted change in Energy=-6.701085D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429796 -0.000005 -0.271907 2 1 0 1.814216 0.000001 -1.292506 3 6 0 0.954814 -1.218386 0.247174 4 1 0 1.311382 -2.145365 -0.201536 5 1 0 0.825318 -1.298823 1.324979 6 6 0 0.954816 1.218369 0.247189 7 1 0 0.825304 1.298785 1.324993 8 1 0 1.311393 2.145355 -0.201499 9 6 0 -1.429795 0.000002 0.271907 10 1 0 -1.814213 0.000010 1.292507 11 6 0 -0.954819 -1.218381 -0.247174 12 1 0 -1.311392 -2.145358 0.201536 13 1 0 -0.825324 -1.298818 -1.324979 14 6 0 -0.954808 1.218374 -0.247189 15 1 0 -0.825296 1.298789 -1.324993 16 1 0 -1.311381 2.145362 0.201498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090596 0.000000 3 C 1.406949 2.143281 0.000000 4 H 2.149777 2.458791 1.089849 0.000000 5 H 2.145312 3.084816 1.088532 1.811943 0.000000 6 C 1.406949 2.143280 2.436756 3.412214 2.741287 7 H 2.145311 3.084816 2.741280 3.798517 2.597608 8 H 2.149779 2.458795 3.412215 4.290720 3.798521 9 C 2.910841 3.601527 2.677955 3.512948 2.807390 10 H 3.601526 4.455086 3.200738 4.074819 2.941964 11 C 2.677955 3.200738 1.972581 2.448887 2.376347 12 H 3.512948 4.074819 2.448887 2.653566 2.558179 13 H 2.807390 2.941964 2.376346 2.558178 3.122001 14 C 2.677947 3.200721 3.135100 4.056161 3.460758 15 H 2.807365 2.941926 3.460733 4.205918 4.061338 16 H 3.512943 4.074798 4.056172 5.044964 4.205960 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 2.677947 2.807365 3.512943 0.000000 10 H 3.200720 2.941925 4.074797 1.090596 0.000000 11 C 3.135100 3.460733 4.056171 1.406949 2.143281 12 H 4.056161 4.205919 5.044964 2.149777 2.458791 13 H 3.460757 4.061338 4.205960 2.145312 3.084816 14 C 1.972580 2.376347 2.448888 1.406949 2.143280 15 H 2.376347 3.122004 2.558194 2.145311 3.084816 16 H 2.448888 2.558194 2.653554 2.149779 2.458796 11 12 13 14 15 11 C 0.000000 12 H 1.089849 0.000000 13 H 1.088532 1.811943 0.000000 14 C 2.436755 3.412214 2.741287 0.000000 15 H 2.741280 3.798517 2.597607 1.088532 0.000000 16 H 3.412215 4.290720 3.798521 1.089849 1.811944 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 -1.431799 -0.000003 -0.261154 2 1 0 -1.823878 -0.000010 -1.278835 3 6 0 -0.952932 1.218379 0.254343 4 1 0 -1.312865 2.145357 -0.191674 5 1 0 -0.815340 1.298816 1.331144 6 6 0 -0.952927 -1.218377 0.254358 7 1 0 -0.815319 -1.298792 1.331158 8 1 0 -1.312864 -2.145364 -0.191637 9 6 0 1.431799 -0.000003 0.261154 10 1 0 1.823877 -0.000010 1.278835 11 6 0 0.952932 1.218379 -0.254343 12 1 0 1.312865 2.145357 0.191674 13 1 0 0.815340 1.298815 -1.331144 14 6 0 0.952927 -1.218377 -0.254358 15 1 0 0.815319 -1.298792 -1.331159 16 1 0 1.312864 -2.145364 0.191636 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155604 4.0608318 2.4562925 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 230.5410314855 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\etz13\Desktop\TS\Cope3\b3_chair_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001255 0.000000 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) = -234.556981104 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188801 -0.000000060 -0.000058057 2 1 -0.000060175 0.000000021 0.000033183 3 6 -0.000193418 -0.000158947 -0.000018241 4 1 -0.000004431 0.000019434 0.000028918 5 1 0.000030612 -0.000027897 -0.000018579 6 6 -0.000193436 0.000158801 -0.000018230 7 1 0.000030883 0.000028160 -0.000018545 8 1 -0.000004501 -0.000019512 0.000028725 9 6 -0.000188812 -0.000000061 0.000058066 10 1 0.000060133 0.000000020 -0.000033183 11 6 0.000193455 -0.000159001 0.000018228 12 1 0.000004442 0.000019430 -0.000028904 13 1 -0.000030635 -0.000027899 0.000018573 14 6 0.000193474 0.000158861 0.000018224 15 1 -0.000030906 0.000028162 0.000018534 16 1 0.000004513 -0.000019513 -0.000028713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193474 RMS 0.000085722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170858 RMS 0.000043391 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 --- -0.03854 0.00489 0.00778 0.01001 0.01195 Eigenvalues --- 0.01536 0.02505 0.02618 0.03853 0.03974 Eigenvalues --- 0.04153 0.04304 0.05331 0.05402 0.05426 Eigenvalues --- 0.05599 0.05679 0.05841 0.06160 0.06818 Eigenvalues --- 0.06976 0.07269 0.08307 0.10878 0.11897 Eigenvalues --- 0.13751 0.14632 0.15245 0.37514 0.37935 Eigenvalues --- 0.37977 0.38166 0.38194 0.38297 0.38312 Eigenvalues --- 0.38522 0.38599 0.38671 0.38938 0.45574 Eigenvalues --- 0.49266 0.51420 Eigenvectors required to have negative eigenvalues: R9 R6 D42 D35 D11 1 -0.56665 0.56664 -0.11050 -0.11050 -0.11050 D4 D39 D8 D32 D1 1 -0.11049 -0.10717 -0.10716 -0.10715 -0.10715 RFO step: Lambda0=1.193489751D-14 Lambda=-3.94538173D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132129 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R2 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R3 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R4 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R5 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R6 3.72764 -0.00010 0.00000 -0.00951 -0.00951 3.71812 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 3.72764 -0.00010 0.00000 -0.00951 -0.00951 3.71812 R10 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R11 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R12 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R13 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R14 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 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 2.05360 -0.00002 0.00000 -0.00047 -0.00048 2.05313 A2 2.05360 -0.00002 0.00000 -0.00047 -0.00047 2.05313 A3 2.09418 0.00003 0.00000 -0.00061 -0.00061 2.09357 A4 2.06486 0.00002 0.00000 -0.00094 -0.00094 2.06392 A5 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A6 1.80736 -0.00001 0.00000 0.00140 0.00140 1.80876 A7 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 A8 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A9 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A10 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A11 2.06486 0.00002 0.00000 -0.00095 -0.00095 2.06392 A12 1.80735 -0.00001 0.00000 0.00140 0.00141 1.80876 A13 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 A14 1.70417 0.00002 0.00000 0.00190 0.00190 1.70606 A15 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A16 2.05360 -0.00002 0.00000 -0.00047 -0.00048 2.05313 A17 2.05360 -0.00002 0.00000 -0.00047 -0.00047 2.05313 A18 2.09418 0.00003 0.00000 -0.00061 -0.00061 2.09357 A19 1.80736 -0.00001 0.00000 0.00140 0.00140 1.80876 A20 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A21 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A22 2.06486 0.00002 0.00000 -0.00094 -0.00094 2.06392 A23 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A24 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 A25 1.80735 -0.00001 0.00000 0.00140 0.00141 1.80876 A26 1.70417 0.00002 0.00000 0.00190 0.00190 1.70606 A27 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A28 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A29 2.06486 0.00002 0.00000 -0.00095 -0.00095 2.06392 A30 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 D1 0.39153 0.00002 0.00000 0.00328 0.00328 0.39481 D2 2.85701 0.00000 0.00000 -0.00140 -0.00139 2.85561 D3 -1.56836 0.00002 0.00000 0.00152 0.00152 -1.56685 D4 3.10005 0.00000 0.00000 -0.00073 -0.00073 3.09932 D5 -0.71766 -0.00002 0.00000 -0.00541 -0.00541 -0.72306 D6 1.14016 0.00000 0.00000 -0.00249 -0.00249 1.13766 D7 -2.85703 0.00000 0.00000 0.00141 0.00141 -2.85561 D8 -0.39155 -0.00002 0.00000 -0.00326 -0.00326 -0.39481 D9 1.56835 -0.00002 0.00000 -0.00150 -0.00150 1.56685 D10 0.71764 0.00002 0.00000 0.00543 0.00542 0.72306 D11 -3.10007 0.00000 0.00000 0.00075 0.00075 -3.09932 D12 -1.14017 0.00000 0.00000 0.00251 0.00251 -1.13766 D13 -0.94346 0.00003 0.00000 0.00062 0.00062 -0.94284 D14 -3.09903 0.00001 0.00000 0.00063 0.00063 -3.09840 D15 1.17369 0.00002 0.00000 0.00109 0.00109 1.17478 D16 -3.09903 0.00001 0.00000 0.00063 0.00063 -3.09840 D17 1.02859 -0.00001 0.00000 0.00064 0.00064 1.02923 D18 -0.98188 0.00000 0.00000 0.00110 0.00110 -0.98077 D19 1.17369 0.00002 0.00000 0.00109 0.00109 1.17478 D20 -0.98188 0.00000 0.00000 0.00110 0.00110 -0.98077 D21 -2.99234 0.00002 0.00000 0.00156 0.00156 -2.99078 D22 0.94349 -0.00003 0.00000 -0.00065 -0.00065 0.94284 D23 -1.17366 -0.00002 0.00000 -0.00113 -0.00113 -1.17478 D24 3.09906 -0.00001 0.00000 -0.00067 -0.00067 3.09840 D25 -1.17366 -0.00002 0.00000 -0.00113 -0.00113 -1.17478 D26 2.99238 -0.00002 0.00000 -0.00160 -0.00160 2.99078 D27 0.98192 -0.00001 0.00000 -0.00114 -0.00114 0.98077 D28 3.09906 -0.00001 0.00000 -0.00067 -0.00067 3.09840 D29 0.98192 -0.00001 0.00000 -0.00114 -0.00114 0.98077 D30 -1.02855 0.00001 0.00000 -0.00068 -0.00068 -1.02923 D31 -1.56836 0.00002 0.00000 0.00152 0.00152 -1.56685 D32 0.39153 0.00002 0.00000 0.00328 0.00328 0.39481 D33 2.85701 0.00000 0.00000 -0.00140 -0.00140 2.85561 D34 1.14016 0.00000 0.00000 -0.00249 -0.00249 1.13766 D35 3.10005 0.00000 0.00000 -0.00073 -0.00074 3.09932 D36 -0.71766 -0.00002 0.00000 -0.00541 -0.00541 -0.72306 D37 1.56835 -0.00002 0.00000 -0.00150 -0.00150 1.56685 D38 -2.85703 0.00000 0.00000 0.00141 0.00141 -2.85561 D39 -0.39155 -0.00002 0.00000 -0.00326 -0.00326 -0.39481 D40 -1.14017 0.00000 0.00000 0.00251 0.00251 -1.13766 D41 0.71764 0.00002 0.00000 0.00543 0.00543 0.72306 D42 -3.10007 0.00000 0.00000 0.00075 0.00075 -3.09932 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004696 0.001800 NO RMS Displacement 0.001321 0.001200 NO Predicted change in Energy=-1.972659D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429301 -0.000009 -0.271416 2 1 0 1.813102 -0.000010 -1.292186 3 6 0 0.952329 -1.218643 0.246728 4 1 0 1.310095 -2.145274 -0.201830 5 1 0 0.824684 -1.299903 1.324752 6 6 0 0.952335 1.218627 0.246727 7 1 0 0.824690 1.299888 1.324752 8 1 0 1.310106 2.145256 -0.201830 9 6 0 -1.429300 -0.000002 0.271416 10 1 0 -1.813101 -0.000001 1.292186 11 6 0 -0.952334 -1.218638 -0.246727 12 1 0 -1.310104 -2.145267 0.201830 13 1 0 -0.824689 -1.299900 -1.324752 14 6 0 -0.952328 1.218632 -0.246728 15 1 0 -0.824682 1.299892 -1.324752 16 1 0 -1.310094 2.145263 0.201829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407496 2.143421 0.000000 4 H 2.149701 2.458465 1.089883 0.000000 5 H 2.145470 3.084649 1.088592 1.811277 0.000000 6 C 1.407496 2.143421 2.437270 3.412481 2.742522 7 H 2.145470 3.084649 2.742522 3.799370 2.599792 8 H 2.149701 2.458465 3.412481 4.290530 3.799370 9 C 2.909686 3.599726 2.675417 3.511472 2.807081 10 H 3.599726 4.452901 3.197761 4.072914 2.940870 11 C 2.675416 3.197761 1.967547 2.445251 2.373593 12 H 3.511472 4.072914 2.445251 2.651110 2.555957 13 H 2.807081 2.940870 2.373593 2.555957 3.120946 14 C 2.675416 3.197761 3.132335 4.054187 3.459818 15 H 2.807081 2.940870 3.459818 4.205639 4.061923 16 H 3.511472 4.072914 4.054187 5.043514 4.205639 6 7 8 9 10 6 C 0.000000 7 H 1.088592 0.000000 8 H 1.089883 1.811277 0.000000 9 C 2.675417 2.807081 3.511472 0.000000 10 H 3.197761 2.940870 4.072914 1.090539 0.000000 11 C 3.132335 3.459818 4.054187 1.407496 2.143421 12 H 4.054187 4.205639 5.043514 2.149701 2.458465 13 H 3.459818 4.061923 4.205639 2.145470 3.084649 14 C 1.967547 2.373593 2.445251 1.407496 2.143421 15 H 2.373593 3.120945 2.555957 2.145470 3.084649 16 H 2.445251 2.555957 2.651110 2.149701 2.458465 11 12 13 14 15 11 C 0.000000 12 H 1.089883 0.000000 13 H 1.088592 1.811277 0.000000 14 C 2.437270 3.412481 2.742522 0.000000 15 H 2.742522 3.799370 2.599792 1.088592 0.000000 16 H 3.412481 4.290530 3.799370 1.089883 1.811277 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 -1.431388 0.000000 -0.260182 2 1 0 -1.823195 0.000000 -1.277906 3 6 0 -0.950364 1.218635 0.254200 4 1 0 -1.311644 2.145265 -0.191534 5 1 0 -0.814256 1.299896 1.331188 6 6 0 -0.950364 -1.218635 0.254200 7 1 0 -0.814256 -1.299896 1.331188 8 1 0 -1.311644 -2.145265 -0.191534 9 6 0 1.431389 0.000000 0.260182 10 1 0 1.823195 0.000000 1.277906 11 6 0 0.950364 1.218635 -0.254200 12 1 0 1.311644 2.145265 0.191534 13 1 0 0.814256 1.299896 -1.331188 14 6 0 0.950364 -1.218635 -0.254200 15 1 0 0.814256 -1.299896 -1.331188 16 1 0 1.311644 -2.145265 0.191534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147754 4.0709050 2.4592521 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 230.6276286649 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\etz13\Desktop\TS\Cope3\b3_chair_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000231 0.000000 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 7 cycles NFock= 7 Conv=0.91D-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 0.000016433 -0.000000043 -0.000034886 2 1 -0.000005160 0.000000013 0.000007349 3 6 -0.000001794 -0.000025196 0.000014410 4 1 -0.000002277 0.000006000 -0.000001074 5 1 0.000004203 0.000000397 -0.000007457 6 6 -0.000001789 0.000025191 0.000014391 7 1 0.000004203 -0.000000393 -0.000007438 8 1 -0.000002276 -0.000005971 -0.000001080 9 6 -0.000016200 -0.000000043 0.000034882 10 1 0.000005184 0.000000013 -0.000007423 11 6 0.000001625 -0.000025032 -0.000014342 12 1 0.000002294 0.000006009 0.000001051 13 1 -0.000004180 0.000000381 0.000007451 14 6 0.000001619 0.000025029 -0.000014320 15 1 -0.000004179 -0.000000376 0.000007430 16 1 0.000002294 -0.000005980 0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034886 RMS 0.000012033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022548 RMS 0.000005483 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 --- -0.03854 0.00489 0.00788 0.01005 0.01194 Eigenvalues --- 0.01537 0.02505 0.02618 0.03853 0.03974 Eigenvalues --- 0.04153 0.04304 0.05330 0.05401 0.05424 Eigenvalues --- 0.05599 0.05678 0.05841 0.06155 0.06817 Eigenvalues --- 0.06976 0.07269 0.08299 0.10876 0.11893 Eigenvalues --- 0.13748 0.14630 0.15243 0.37513 0.37935 Eigenvalues --- 0.37962 0.38166 0.38194 0.38296 0.38312 Eigenvalues --- 0.38513 0.38599 0.38671 0.38938 0.45574 Eigenvalues --- 0.49265 0.51433 Eigenvectors required to have negative eigenvalues: R9 R6 D42 D35 D11 1 -0.56672 0.56670 -0.11038 -0.11037 -0.11037 D4 D39 D8 D32 D1 1 -0.11037 -0.10702 -0.10701 -0.10700 -0.10700 RFO step: Lambda0=3.469446952D-18 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002417 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 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R2 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R4 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R5 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R6 3.71812 0.00000 0.00000 0.00011 0.00011 3.71824 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 0.00000 0.00000 0.00011 0.00011 3.71824 R10 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R11 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R13 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R14 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 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 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A2 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A3 2.09357 0.00000 0.00000 0.00000 0.00000 2.09356 A4 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A8 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A9 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A10 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A11 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06390 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 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A17 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A18 2.09357 0.00000 0.00000 0.00000 0.00000 2.09356 A19 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A20 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A21 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A22 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A23 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A24 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 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 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D3 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D4 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D5 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D6 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D7 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D8 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D9 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D10 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D11 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D12 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D13 -0.94284 0.00000 0.00000 -0.00002 -0.00002 -0.94286 D14 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D15 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D16 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D17 1.02923 0.00000 0.00000 0.00002 0.00002 1.02926 D18 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D19 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D20 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D21 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99079 D22 0.94284 0.00000 0.00000 0.00002 0.00002 0.94286 D23 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D24 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D25 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D26 2.99078 0.00000 0.00000 0.00002 0.00002 2.99079 D27 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D28 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D29 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D30 -1.02923 0.00000 0.00000 -0.00002 -0.00002 -1.02926 D31 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D32 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D33 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D34 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D35 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D36 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D37 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D38 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D39 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D40 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D41 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D42 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-3.427983D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9675 -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(6,14) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -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) 117.6354 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6354 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9525 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2537 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9645 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6341 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4945 -DE/DX = 0.0 ! ! A8 A(4,3,11) 102.3893 -DE/DX = 0.0 ! ! A9 A(5,3,11) 97.7501 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9645 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2537 -DE/DX = 0.0 ! ! A12 A(1,6,14) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,14) 97.7501 -DE/DX = 0.0 ! ! A15 A(8,6,14) 102.3893 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6354 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6354 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9525 -DE/DX = 0.0 ! ! A19 A(3,11,9) 103.6341 -DE/DX = 0.0 ! ! A20 A(3,11,12) 102.3893 -DE/DX = 0.0 ! ! A21 A(3,11,13) 97.7501 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2537 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9645 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4945 -DE/DX = 0.0 ! ! A25 A(6,14,9) 103.6341 -DE/DX = 0.0 ! ! A26 A(6,14,15) 97.7501 -DE/DX = 0.0 ! ! A27 A(6,14,16) 102.3893 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9645 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2537 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.621 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6146 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -89.7737 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.5779 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -41.4284 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 65.1833 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -163.6146 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -22.621 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 89.7737 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 41.4284 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.5779 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -65.1833 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.0209 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.5252 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 67.31 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.5252 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 58.9706 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.1942 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 67.3101 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.1942 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -171.359 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.021 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -67.31 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 177.5252 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -67.31 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 171.359 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.1942 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 177.5252 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.1942 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -58.9706 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -89.7737 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.621 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.6146 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 65.1833 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.5779 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.4284 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 89.7737 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -163.6146 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -22.621 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -65.1833 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 41.4284 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.5779 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429301 -0.000009 -0.271416 2 1 0 1.813102 -0.000010 -1.292186 3 6 0 0.952329 -1.218643 0.246728 4 1 0 1.310095 -2.145274 -0.201830 5 1 0 0.824684 -1.299903 1.324752 6 6 0 0.952335 1.218627 0.246727 7 1 0 0.824690 1.299888 1.324752 8 1 0 1.310106 2.145256 -0.201830 9 6 0 -1.429300 -0.000002 0.271416 10 1 0 -1.813101 -0.000001 1.292186 11 6 0 -0.952334 -1.218638 -0.246727 12 1 0 -1.310104 -2.145267 0.201830 13 1 0 -0.824689 -1.299900 -1.324752 14 6 0 -0.952328 1.218632 -0.246728 15 1 0 -0.824682 1.299892 -1.324752 16 1 0 -1.310094 2.145263 0.201829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407496 2.143421 0.000000 4 H 2.149701 2.458465 1.089883 0.000000 5 H 2.145470 3.084649 1.088592 1.811277 0.000000 6 C 1.407496 2.143421 2.437270 3.412481 2.742522 7 H 2.145470 3.084649 2.742522 3.799370 2.599792 8 H 2.149701 2.458465 3.412481 4.290530 3.799370 9 C 2.909686 3.599726 2.675417 3.511472 2.807081 10 H 3.599726 4.452901 3.197761 4.072914 2.940870 11 C 2.675416 3.197761 1.967547 2.445251 2.373593 12 H 3.511472 4.072914 2.445251 2.651110 2.555957 13 H 2.807081 2.940870 2.373593 2.555957 3.120946 14 C 2.675416 3.197761 3.132335 4.054187 3.459818 15 H 2.807081 2.940870 3.459818 4.205639 4.061923 16 H 3.511472 4.072914 4.054187 5.043514 4.205639 6 7 8 9 10 6 C 0.000000 7 H 1.088592 0.000000 8 H 1.089883 1.811277 0.000000 9 C 2.675417 2.807081 3.511472 0.000000 10 H 3.197761 2.940870 4.072914 1.090539 0.000000 11 C 3.132335 3.459818 4.054187 1.407496 2.143421 12 H 4.054187 4.205639 5.043514 2.149701 2.458465 13 H 3.459818 4.061923 4.205639 2.145470 3.084649 14 C 1.967547 2.373593 2.445251 1.407496 2.143421 15 H 2.373593 3.120945 2.555957 2.145470 3.084649 16 H 2.445251 2.555957 2.651110 2.149701 2.458465 11 12 13 14 15 11 C 0.000000 12 H 1.089883 0.000000 13 H 1.088592 1.811277 0.000000 14 C 2.437270 3.412481 2.742522 0.000000 15 H 2.742522 3.799370 2.599792 1.088592 0.000000 16 H 3.412481 4.290530 3.799370 1.089883 1.811277 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 -1.431388 0.000000 -0.260182 2 1 0 -1.823195 0.000000 -1.277906 3 6 0 -0.950364 1.218635 0.254200 4 1 0 -1.311644 2.145265 -0.191534 5 1 0 -0.814256 1.299896 1.331188 6 6 0 -0.950364 -1.218635 0.254200 7 1 0 -0.814256 -1.299896 1.331188 8 1 0 -1.311644 -2.145265 -0.191534 9 6 0 1.431389 0.000000 0.260182 10 1 0 1.823195 0.000000 1.277906 11 6 0 0.950364 1.218635 -0.254200 12 1 0 1.311644 2.145265 0.191534 13 1 0 0.814256 1.299896 -1.331188 14 6 0 0.950364 -1.218635 -0.254200 15 1 0 0.814256 -1.299896 -1.331188 16 1 0 1.311644 -2.145265 0.191534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147754 4.0709050 2.4592521 ********************************************************************** 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 0.31675 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 1.24482 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 2.04005 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 2.47295 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 4.831592 0.377856 0.552866 -0.028095 -0.033089 0.552866 2 H 0.377856 0.616932 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552866 -0.053272 5.092113 0.359563 0.375396 -0.047609 4 H -0.028095 -0.007270 0.359563 0.577363 -0.041723 0.005478 5 H -0.033089 0.005619 0.375396 -0.041723 0.575623 -0.008052 6 C 0.552866 -0.053272 -0.047609 0.005478 -0.008052 5.092113 7 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 8 H -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 9 C -0.055274 -0.000547 -0.040062 0.002172 -0.007663 -0.040062 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040062 -0.001121 0.148781 -0.009392 -0.023416 -0.021657 12 H 0.002172 -0.000048 -0.009392 -0.000788 -0.002091 0.000565 13 H -0.007663 0.001524 -0.023416 -0.002091 0.002412 -0.000150 14 C -0.040062 -0.001121 -0.021657 0.000565 -0.000150 0.148781 15 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023416 16 H 0.002172 -0.000048 0.000565 -0.000002 -0.000044 -0.009392 7 8 9 10 11 12 1 C -0.033089 -0.028095 -0.055274 -0.000547 -0.040062 0.002172 2 H 0.005619 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008052 0.005478 -0.040062 -0.001121 0.148781 -0.009392 4 H -0.000122 -0.000204 0.002172 -0.000048 -0.009392 -0.000788 5 H 0.004809 -0.000122 -0.007663 0.001524 -0.023416 -0.002091 6 C 0.375396 0.359563 -0.040062 -0.001121 -0.021657 0.000565 7 H 0.575623 -0.041723 -0.007663 0.001524 -0.000150 -0.000044 8 H -0.041723 0.577363 0.002172 -0.000048 0.000565 -0.000002 9 C -0.007663 0.002172 4.831590 0.377856 0.552866 -0.028095 10 H 0.001524 -0.000048 0.377856 0.616932 -0.053272 -0.007270 11 C -0.000150 0.000565 0.552866 -0.053272 5.092113 0.359563 12 H -0.000044 -0.000002 -0.028095 -0.007270 0.359563 0.577363 13 H 0.000066 -0.000044 -0.033089 0.005619 0.375396 -0.041723 14 C -0.023416 -0.009392 0.552866 -0.053272 -0.047609 0.005478 15 H 0.002412 -0.002091 -0.033089 0.005619 -0.008052 -0.000122 16 H -0.002091 -0.000788 -0.028095 -0.007270 0.005478 -0.000204 13 14 15 16 1 C -0.007663 -0.040062 -0.007663 0.002172 2 H 0.001524 -0.001121 0.001524 -0.000048 3 C -0.023416 -0.021657 -0.000150 0.000565 4 H -0.002091 0.000565 -0.000044 -0.000002 5 H 0.002412 -0.000150 0.000066 -0.000044 6 C -0.000150 0.148781 -0.023416 -0.009392 7 H 0.000066 -0.023416 0.002412 -0.002091 8 H -0.000044 -0.009392 -0.002091 -0.000788 9 C -0.033089 0.552866 -0.033089 -0.028095 10 H 0.005619 -0.053272 0.005619 -0.007270 11 C 0.375396 -0.047609 -0.008052 0.005478 12 H -0.041723 0.005478 -0.000122 -0.000204 13 H 0.575624 -0.008052 0.004809 -0.000122 14 C -0.008052 5.092113 0.375396 0.359563 15 H 0.004809 0.375396 0.575624 -0.041723 16 H -0.000122 0.359563 -0.041723 0.577363 Mulliken charges: 1 1 C -0.045885 2 H 0.114868 3 C -0.330029 4 H 0.144637 5 H 0.150901 6 C -0.330029 7 H 0.150901 8 H 0.144637 9 C -0.045883 10 H 0.114868 11 C -0.330029 12 H 0.144637 13 H 0.150900 14 C -0.330029 15 H 0.150900 16 H 0.144637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068983 3 C -0.034492 6 C -0.034492 9 C 0.068984 11 C -0.034492 14 C -0.034492 Electronic spatial extent (au): = 571.0630 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= -386.0149 YYYY= -319.8186 ZZZZ= -91.2956 XXXY= 0.0000 XXXZ= 10.2055 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6283 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276286649D+02 E-N=-1.003390406168D+03 KE= 2.321956845930D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RB3LYP|6-31G(d)|C6H10|ETZ13|19-Jan- 2016|0||# opt=(calcfc,ts,modredundant) freq b3lyp/6-31g(d) geom=connec tivity||Title Card Required||0,1|C,1.4293014238,-0.000009124,-0.271416 25|H,1.8131022143,-0.0000102455,-1.2921862302|C,0.9523292609,-1.218642 9388,0.2467275902|H,1.310094868,-2.1452740615,-0.2018295594|H,0.824683 9123,-1.2999034807,1.3247518967|C,0.9523353481,1.2186271198,0.24672742 71|H,0.8246903491,1.2998884204,1.3247516934|H,1.3101056916,2.145256320 8,-0.2018298442|C,-1.4293001299,-0.0000019144,0.2714160878|H,-1.813100 9382,-0.0000009342,1.2921860802|C,-0.9523339413,-1.2186382258,-0.24672 74896|H,-1.3101042273,-2.1452674736,0.2018298168|H,-0.8246890253,-1.29 98995808,-1.3247517837|C,-0.9523278155,1.2186318638,-0.2467277533|H,-0 .8246824371,1.2998923205,-1.3247520333|H,-1.3100935534,2.1452629341,0. 2018293516||Version=EM64W-G09RevD.01|State=1-A|HF=-234.556983|RMSD=9.1 20e-009|RMSF=1.203e-005|Dipole=-0.000003,-0.0000003,0.0000006|Quadrupo le=-3.215466,1.9222808,1.2931852,0.0000128,-1.2067283,0.000003|PG=C01 [X(C6H10)]||@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 1 minutes 53.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 16:20:06 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\b3_chair_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4293014238,-0.000009124,-0.27141625 H,0,1.8131022143,-0.0000102455,-1.2921862302 C,0,0.9523292609,-1.2186429388,0.2467275902 H,0,1.310094868,-2.1452740615,-0.2018295594 H,0,0.8246839123,-1.2999034807,1.3247518967 C,0,0.9523353481,1.2186271198,0.2467274271 H,0,0.8246903491,1.2998884204,1.3247516934 H,0,1.3101056916,2.1452563208,-0.2018298442 C,0,-1.4293001299,-0.0000019144,0.2714160878 H,0,-1.8131009382,-0.0000009342,1.2921860802 C,0,-0.9523339413,-1.2186382258,-0.2467274896 H,0,-1.3101042273,-2.1452674736,0.2018298168 H,0,-0.8246890253,-1.2998995808,-1.3247517837 C,0,-0.9523278155,1.2186318638,-0.2467277533 H,0,-0.8246824371,1.2998923205,-1.3247520333 H,0,-1.3100935534,2.1452629341,0.2018293516 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4075 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.9675 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(6,14) 1.9675 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4075 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6354 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6354 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9525 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2537 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9645 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 103.6341 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.4945 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 102.3893 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 97.7501 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 117.9645 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.2537 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 103.6341 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4945 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 97.7501 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 102.3893 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6354 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.6354 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9525 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 103.6341 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 102.3893 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 97.7501 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.2537 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 117.9645 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.4945 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 103.6341 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 97.7501 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 102.3893 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 117.9645 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.2537 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 22.621 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 163.6146 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -89.7737 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.5779 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -41.4284 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 65.1833 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -163.6146 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -22.621 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 89.7737 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 41.4284 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.5779 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -65.1833 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.0209 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -177.5252 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 67.31 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -177.5252 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 58.9706 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.1942 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 67.3101 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -56.1942 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -171.359 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.021 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) -67.31 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) 177.5252 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -67.31 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 171.359 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.1942 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 177.5252 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.1942 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -58.9706 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -89.7737 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 22.621 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 163.6146 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) 65.1833 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.5779 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -41.4284 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 89.7737 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -163.6146 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -22.621 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -65.1833 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 41.4284 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.5779 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429301 -0.000009 -0.271416 2 1 0 1.813102 -0.000010 -1.292186 3 6 0 0.952329 -1.218643 0.246728 4 1 0 1.310095 -2.145274 -0.201830 5 1 0 0.824684 -1.299903 1.324752 6 6 0 0.952335 1.218627 0.246727 7 1 0 0.824690 1.299888 1.324752 8 1 0 1.310106 2.145256 -0.201830 9 6 0 -1.429300 -0.000002 0.271416 10 1 0 -1.813101 -0.000001 1.292186 11 6 0 -0.952334 -1.218638 -0.246727 12 1 0 -1.310104 -2.145267 0.201830 13 1 0 -0.824689 -1.299900 -1.324752 14 6 0 -0.952328 1.218632 -0.246728 15 1 0 -0.824682 1.299892 -1.324752 16 1 0 -1.310094 2.145263 0.201829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407496 2.143421 0.000000 4 H 2.149701 2.458465 1.089883 0.000000 5 H 2.145470 3.084649 1.088592 1.811277 0.000000 6 C 1.407496 2.143421 2.437270 3.412481 2.742522 7 H 2.145470 3.084649 2.742522 3.799370 2.599792 8 H 2.149701 2.458465 3.412481 4.290530 3.799370 9 C 2.909686 3.599726 2.675417 3.511472 2.807081 10 H 3.599726 4.452901 3.197761 4.072914 2.940870 11 C 2.675416 3.197761 1.967547 2.445251 2.373593 12 H 3.511472 4.072914 2.445251 2.651110 2.555957 13 H 2.807081 2.940870 2.373593 2.555957 3.120946 14 C 2.675416 3.197761 3.132335 4.054187 3.459818 15 H 2.807081 2.940870 3.459818 4.205639 4.061923 16 H 3.511472 4.072914 4.054187 5.043514 4.205639 6 7 8 9 10 6 C 0.000000 7 H 1.088592 0.000000 8 H 1.089883 1.811277 0.000000 9 C 2.675417 2.807081 3.511472 0.000000 10 H 3.197761 2.940870 4.072914 1.090539 0.000000 11 C 3.132335 3.459818 4.054187 1.407496 2.143421 12 H 4.054187 4.205639 5.043514 2.149701 2.458465 13 H 3.459818 4.061923 4.205639 2.145470 3.084649 14 C 1.967547 2.373593 2.445251 1.407496 2.143421 15 H 2.373593 3.120945 2.555957 2.145470 3.084649 16 H 2.445251 2.555957 2.651110 2.149701 2.458465 11 12 13 14 15 11 C 0.000000 12 H 1.089883 0.000000 13 H 1.088592 1.811277 0.000000 14 C 2.437270 3.412481 2.742522 0.000000 15 H 2.742522 3.799370 2.599792 1.088592 0.000000 16 H 3.412481 4.290530 3.799370 1.089883 1.811277 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 -1.431388 0.000000 -0.260182 2 1 0 -1.823195 0.000000 -1.277906 3 6 0 -0.950364 1.218635 0.254200 4 1 0 -1.311644 2.145265 -0.191534 5 1 0 -0.814256 1.299896 1.331188 6 6 0 -0.950364 -1.218635 0.254200 7 1 0 -0.814256 -1.299896 1.331188 8 1 0 -1.311644 -2.145265 -0.191534 9 6 0 1.431389 0.000000 0.260182 10 1 0 1.823195 0.000000 1.277906 11 6 0 0.950364 1.218635 -0.254200 12 1 0 1.311644 2.145265 0.191534 13 1 0 0.814256 1.299896 -1.331188 14 6 0 0.950364 -1.218635 -0.254200 15 1 0 0.814256 -1.299896 -1.331188 16 1 0 1.311644 -2.145265 0.191534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147754 4.0709050 2.4592521 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 230.6276286649 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\etz13\Desktop\TS\Cope3\b3_chair_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556983030 A.U. after 3 cycles NFock= 3 Conv=0.25D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.51D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -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 0.31675 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 1.24482 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 2.04005 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 2.47295 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 4.831591 0.377856 0.552866 -0.028095 -0.033089 0.552866 2 H 0.377856 0.616932 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552866 -0.053272 5.092113 0.359563 0.375396 -0.047609 4 H -0.028095 -0.007270 0.359563 0.577363 -0.041723 0.005478 5 H -0.033089 0.005619 0.375396 -0.041723 0.575623 -0.008052 6 C 0.552866 -0.053272 -0.047609 0.005478 -0.008052 5.092113 7 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 8 H -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 9 C -0.055274 -0.000547 -0.040062 0.002172 -0.007663 -0.040062 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040062 -0.001121 0.148781 -0.009392 -0.023416 -0.021657 12 H 0.002172 -0.000048 -0.009392 -0.000788 -0.002091 0.000565 13 H -0.007663 0.001524 -0.023416 -0.002091 0.002412 -0.000150 14 C -0.040062 -0.001121 -0.021657 0.000565 -0.000150 0.148781 15 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023416 16 H 0.002172 -0.000048 0.000565 -0.000002 -0.000044 -0.009392 7 8 9 10 11 12 1 C -0.033089 -0.028095 -0.055274 -0.000547 -0.040062 0.002172 2 H 0.005619 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008052 0.005478 -0.040062 -0.001121 0.148781 -0.009392 4 H -0.000122 -0.000204 0.002172 -0.000048 -0.009392 -0.000788 5 H 0.004809 -0.000122 -0.007663 0.001524 -0.023416 -0.002091 6 C 0.375396 0.359563 -0.040062 -0.001121 -0.021657 0.000565 7 H 0.575623 -0.041723 -0.007663 0.001524 -0.000150 -0.000044 8 H -0.041723 0.577363 0.002172 -0.000048 0.000565 -0.000002 9 C -0.007663 0.002172 4.831591 0.377856 0.552866 -0.028095 10 H 0.001524 -0.000048 0.377856 0.616932 -0.053272 -0.007270 11 C -0.000150 0.000565 0.552866 -0.053272 5.092113 0.359563 12 H -0.000044 -0.000002 -0.028095 -0.007270 0.359563 0.577363 13 H 0.000066 -0.000044 -0.033089 0.005619 0.375396 -0.041723 14 C -0.023416 -0.009392 0.552866 -0.053272 -0.047609 0.005478 15 H 0.002412 -0.002091 -0.033089 0.005619 -0.008052 -0.000122 16 H -0.002091 -0.000788 -0.028095 -0.007270 0.005478 -0.000204 13 14 15 16 1 C -0.007663 -0.040062 -0.007663 0.002172 2 H 0.001524 -0.001121 0.001524 -0.000048 3 C -0.023416 -0.021657 -0.000150 0.000565 4 H -0.002091 0.000565 -0.000044 -0.000002 5 H 0.002412 -0.000150 0.000066 -0.000044 6 C -0.000150 0.148781 -0.023416 -0.009392 7 H 0.000066 -0.023416 0.002412 -0.002091 8 H -0.000044 -0.009392 -0.002091 -0.000788 9 C -0.033089 0.552866 -0.033089 -0.028095 10 H 0.005619 -0.053272 0.005619 -0.007270 11 C 0.375396 -0.047609 -0.008052 0.005478 12 H -0.041723 0.005478 -0.000122 -0.000204 13 H 0.575623 -0.008052 0.004809 -0.000122 14 C -0.008052 5.092113 0.375396 0.359563 15 H 0.004809 0.375396 0.575623 -0.041723 16 H -0.000122 0.359563 -0.041723 0.577363 Mulliken charges: 1 1 C -0.045884 2 H 0.114868 3 C -0.330029 4 H 0.144637 5 H 0.150901 6 C -0.330029 7 H 0.150901 8 H 0.144637 9 C -0.045884 10 H 0.114868 11 C -0.330029 12 H 0.144637 13 H 0.150901 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 0.068984 3 C -0.034492 6 C -0.034492 9 C 0.068984 11 C -0.034492 14 C -0.034492 APT charges: 1 1 C -0.199718 2 H 0.009248 3 C 0.126311 4 H -0.001757 5 H -0.029318 6 C 0.126311 7 H -0.029318 8 H -0.001757 9 C -0.199718 10 H 0.009248 11 C 0.126311 12 H -0.001757 13 H -0.029318 14 C 0.126311 15 H -0.029318 16 H -0.001757 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190470 3 C 0.095235 6 C 0.095235 9 C -0.190470 11 C 0.095235 14 C 0.095235 Electronic spatial extent (au): = 571.0630 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= -386.0149 YYYY= -319.8186 ZZZZ= -91.2956 XXXY= 0.0000 XXXZ= 10.2055 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6283 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276286649D+02 E-N=-1.003390406459D+03 KE= 2.321956846885D+02 Exact polarizability: 72.863 0.000 75.899 6.017 0.000 53.232 Approx polarizability: 136.609 0.000 119.567 14.514 0.000 78.978 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.5418 0.0005 0.0009 0.0010 21.9448 27.2855 Low frequencies --- 39.7415 194.5195 267.9548 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5403485 1.9449239 0.4004783 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -565.5418 194.5195 267.9217 Red. masses -- 10.4777 2.1448 7.9637 Frc consts -- 1.9744 0.0478 0.3368 IR Inten -- 0.0826 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 2 1 0.00 -0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 3 6 0.45 0.04 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08 4 1 0.14 -0.03 0.01 0.01 0.05 0.33 0.24 -0.02 -0.03 5 1 -0.11 0.03 0.01 0.17 -0.20 0.15 0.14 0.04 -0.04 6 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08 7 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 0.14 -0.04 -0.04 8 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 0.24 0.02 -0.03 9 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 10 1 0.00 -0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 11 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08 12 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 -0.24 -0.02 0.03 13 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 -0.14 0.04 0.04 14 6 0.45 0.04 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08 15 1 -0.11 0.03 0.01 0.17 -0.20 0.15 -0.14 -0.04 0.04 16 1 0.14 -0.03 0.01 0.01 0.05 0.33 -0.24 0.02 0.03 4 5 6 A A A Frequencies -- 375.6187 387.7264 439.3751 Red. masses -- 1.9548 4.2986 1.7817 Frc consts -- 0.1625 0.3807 0.2027 IR Inten -- 3.3003 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 2 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 3 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 4 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 5 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 6 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 7 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 8 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 9 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 10 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 11 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 12 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 13 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 14 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 15 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 16 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 7 8 9 A A A Frequencies -- 486.9941 518.3567 780.3122 Red. masses -- 1.5360 2.7519 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2470 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.03 0.24 0.00 0.02 -0.11 0.00 0.05 2 1 -0.39 0.00 0.08 0.58 0.00 -0.12 0.46 0.00 -0.17 3 6 0.05 -0.06 -0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 4 1 0.00 0.03 0.23 -0.05 -0.01 -0.04 0.27 -0.01 -0.16 5 1 0.20 -0.26 -0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 6 6 0.05 0.06 -0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 7 1 0.20 0.26 -0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 8 1 0.00 -0.03 0.23 -0.05 0.01 -0.04 0.27 0.01 -0.16 9 6 -0.10 0.00 -0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 10 1 -0.39 0.00 0.08 -0.58 0.00 0.12 -0.46 0.00 0.17 11 6 0.05 0.06 -0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 12 1 0.00 -0.03 0.23 0.05 -0.01 0.04 -0.27 -0.01 0.16 13 1 0.20 0.26 -0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 14 6 0.05 -0.06 -0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 15 1 0.20 -0.26 -0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 16 1 0.00 0.03 0.23 0.05 0.01 0.04 -0.27 0.01 0.16 10 11 12 A A A Frequencies -- 791.4943 828.5331 882.7142 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3932 0.0000 30.2658 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 2 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 -0.16 0.00 3 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 0.04 -0.02 4 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 -0.40 0.01 0.22 5 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 -0.10 -0.12 0.01 6 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 0.04 0.02 7 1 0.11 0.04 -0.02 0.27 0.21 -0.07 0.10 -0.12 -0.01 8 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 0.40 0.01 -0.22 9 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 -0.04 0.00 10 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 11 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 0.04 0.02 12 1 -0.33 0.03 0.11 0.19 0.12 -0.27 0.40 0.01 -0.22 13 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 0.10 -0.12 -0.01 14 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 0.04 -0.02 15 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 -0.10 -0.12 0.01 16 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 -0.40 0.01 0.22 13 14 15 A A A Frequencies -- 940.5681 988.7875 990.0046 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1083 0.0000 18.9005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 2 1 0.00 0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 3 6 0.01 0.00 0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 4 1 -0.20 -0.19 -0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 5 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 6 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 7 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 8 1 0.20 -0.19 0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 9 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 10 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 11 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 12 1 0.20 -0.19 0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 13 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 14 6 0.01 0.00 0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 15 1 -0.20 0.29 0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 16 1 -0.20 -0.19 -0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 16 17 18 A A A Frequencies -- 1002.1474 1036.7441 1053.3962 Red. masses -- 1.0373 1.6531 1.2822 Frc consts -- 0.6138 1.0468 0.8383 IR Inten -- 0.0000 0.2443 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 2 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 3 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 0.02 -0.07 -0.01 4 1 -0.26 -0.16 -0.07 -0.33 -0.30 -0.12 -0.37 -0.25 -0.05 5 1 0.24 0.23 -0.03 -0.08 0.04 -0.01 -0.19 0.01 0.02 6 6 -0.01 -0.01 -0.02 0.03 0.11 -0.01 0.02 0.07 -0.01 7 1 -0.24 0.23 0.03 -0.08 -0.04 -0.01 -0.19 -0.01 0.02 8 1 0.26 -0.16 0.07 -0.33 0.30 -0.12 -0.37 0.25 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 10 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 11 6 0.01 0.01 0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01 12 1 -0.26 0.16 -0.07 -0.33 0.30 -0.12 0.37 -0.25 0.05 13 1 0.24 -0.23 -0.03 -0.08 -0.04 -0.01 0.19 0.01 -0.02 14 6 -0.01 0.01 -0.02 0.03 -0.11 -0.01 -0.02 0.07 0.01 15 1 -0.24 -0.23 0.03 -0.08 0.04 -0.01 0.19 -0.01 -0.02 16 1 0.26 0.16 0.07 -0.33 -0.30 -0.12 0.37 0.25 0.05 19 20 21 A A A Frequencies -- 1056.0494 1127.1713 1127.5231 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4573 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04 2 1 0.00 0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 0.06 3 6 0.01 -0.01 -0.02 0.06 0.02 -0.02 0.03 0.03 0.05 4 1 -0.20 -0.09 -0.02 -0.34 -0.08 0.08 0.07 0.04 0.01 5 1 0.41 0.12 -0.09 -0.33 -0.06 0.04 -0.43 0.02 0.12 6 6 -0.01 -0.01 0.02 -0.06 0.02 0.02 0.03 -0.03 0.05 7 1 -0.41 0.12 0.09 0.33 -0.06 -0.04 -0.43 -0.02 0.12 8 1 0.20 -0.09 0.02 0.34 -0.08 -0.08 0.07 -0.04 0.01 9 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04 10 1 0.00 0.16 0.00 0.00 0.03 0.00 0.26 0.00 -0.06 11 6 -0.01 -0.01 0.02 0.06 -0.02 -0.02 -0.03 0.03 -0.05 12 1 0.20 -0.09 0.02 -0.34 0.08 0.08 -0.07 0.04 -0.01 13 1 -0.41 0.12 0.09 -0.33 0.06 0.04 0.43 0.02 -0.12 14 6 0.01 -0.01 -0.02 -0.06 -0.02 0.02 -0.03 -0.03 -0.05 15 1 0.41 0.12 -0.09 0.33 0.06 -0.04 0.43 -0.02 -0.12 16 1 -0.20 -0.09 -0.02 0.34 0.08 -0.08 -0.07 -0.04 -0.01 22 23 24 A A A Frequencies -- 1160.8311 1260.0150 1271.6599 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5139 1.4974 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 0.14 2 1 0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 0.16 3 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 4 1 0.18 -0.06 -0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 5 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 6 6 -0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 7 1 0.41 -0.11 -0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 8 1 0.18 0.06 -0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 9 6 0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 10 1 0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 11 6 -0.06 0.06 0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 12 1 0.18 0.06 -0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 13 1 0.41 -0.11 -0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 14 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 15 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 16 1 0.18 -0.06 -0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 25 26 27 A A A Frequencies -- 1297.1180 1301.6506 1439.5459 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7088 0.5806 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 3 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 4 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 5 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 6 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 7 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 8 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 9 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 11 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 12 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 13 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 14 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 15 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 16 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 28 29 30 A A A Frequencies -- 1472.5585 1549.5202 1550.5120 Red. masses -- 1.2273 1.2601 1.2370 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3069 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 2 1 0.00 0.26 0.00 -0.01 0.00 -0.04 0.02 0.00 0.03 3 6 0.01 0.00 -0.02 0.01 0.06 0.04 -0.01 -0.06 -0.04 4 1 0.06 0.19 0.30 -0.07 -0.15 -0.32 0.05 0.15 0.33 5 1 -0.10 0.27 -0.02 0.09 -0.32 0.05 -0.09 0.32 -0.05 6 6 -0.01 0.00 0.02 0.01 -0.06 0.04 -0.01 0.06 -0.04 7 1 0.10 0.27 0.02 0.09 0.32 0.05 -0.09 -0.32 -0.05 8 1 -0.06 0.19 -0.30 -0.07 0.15 -0.32 0.05 -0.15 0.33 9 6 0.00 0.09 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.02 10 1 0.00 -0.26 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.03 11 6 0.01 0.00 -0.02 0.01 -0.06 0.04 0.01 -0.06 0.04 12 1 0.06 -0.19 0.30 -0.07 0.15 -0.32 -0.05 0.15 -0.33 13 1 -0.10 -0.27 -0.02 0.09 0.32 0.05 0.09 0.32 0.05 14 6 -0.01 0.00 0.02 0.01 0.06 0.04 0.01 0.06 0.04 15 1 0.10 -0.27 0.02 0.09 -0.32 0.05 0.09 -0.32 0.05 16 1 -0.06 -0.19 -0.30 -0.07 -0.15 -0.32 -0.05 -0.15 -0.33 31 32 33 A A A Frequencies -- 1556.0689 1609.5391 3127.8596 Red. masses -- 1.6155 2.9393 1.0584 Frc consts -- 2.3047 4.4864 6.1006 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 3 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.02 4 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 0.11 -0.30 0.16 5 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 -0.05 -0.02 -0.34 6 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 7 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 8 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.11 -0.30 -0.16 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 11 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 12 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 0.11 0.30 0.16 13 1 0.11 0.33 0.04 0.04 0.31 0.07 -0.05 0.02 -0.34 14 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 -0.03 -0.02 15 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 0.05 0.02 0.34 16 1 -0.01 0.07 0.29 0.03 0.01 0.22 -0.11 0.30 -0.16 34 35 36 A A A Frequencies -- 3128.9002 3132.0623 3132.6033 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1111 6.1297 IR Inten -- 25.3030 52.7667 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 2 1 0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 3 6 0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 4 1 -0.12 0.31 -0.16 -0.11 0.29 -0.15 0.11 -0.29 0.15 5 1 0.05 0.01 0.30 0.05 0.02 0.35 -0.05 -0.01 -0.28 6 6 0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 7 1 0.05 -0.01 0.30 -0.05 0.02 -0.35 -0.05 0.01 -0.28 8 1 -0.12 -0.31 -0.16 0.11 0.29 0.15 0.11 0.29 0.15 9 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 10 1 0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 0.28 11 6 0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 12 1 -0.12 -0.31 -0.16 0.11 0.29 0.15 -0.11 -0.29 -0.15 13 1 0.05 -0.01 0.30 -0.05 0.02 -0.35 0.05 -0.01 0.28 14 6 0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 15 1 0.05 0.01 0.30 0.05 0.02 0.35 0.05 0.01 0.28 16 1 -0.12 0.31 -0.16 -0.11 0.29 -0.15 -0.11 0.29 -0.15 37 38 39 A A A Frequencies -- 3143.6694 3144.9468 3196.3843 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3382 6.3290 6.7110 IR Inten -- 21.8140 0.0000 11.1995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 4 1 0.01 -0.03 0.02 0.03 -0.07 0.04 -0.12 0.30 -0.14 5 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 -0.05 -0.03 -0.34 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 0.05 -0.03 0.34 8 1 0.01 0.03 0.02 0.03 0.07 0.04 0.12 0.30 0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 11 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 0.12 0.30 0.14 13 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 0.05 -0.03 0.34 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 -0.05 -0.03 -0.34 16 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 -0.12 0.30 -0.14 40 41 42 A A A Frequencies -- 3199.7015 3200.5137 3202.7412 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7228 6.7208 IR Inten -- 0.0000 0.0000 62.0425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 4 1 0.11 -0.30 0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 5 1 0.05 0.03 0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 6 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 7 1 0.05 -0.03 0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 8 1 0.11 0.30 0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 12 1 -0.11 -0.30 -0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 13 1 -0.05 0.03 -0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.05 -0.03 -0.34 -0.05 -0.03 -0.35 -0.05 -0.03 -0.35 16 1 -0.11 0.30 -0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.74108 443.32678 733.85775 X 0.99990 0.00000 0.01409 Y 0.00000 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19537 0.11803 Rotational constants (GHZ): 4.51478 4.07091 2.45925 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.9 (Joules/Mol) 89.14003 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.87 385.48 540.43 557.85 632.16 (Kelvin) 700.67 745.80 1122.69 1138.78 1192.07 1270.03 1353.27 1422.64 1424.39 1441.86 1491.64 1515.60 1519.42 1621.75 1622.25 1670.17 1812.88 1829.63 1866.26 1872.78 2071.18 2118.68 2229.41 2230.84 2238.83 2315.76 4500.29 4501.78 4506.33 4507.11 4523.03 4524.87 4598.88 4603.65 4604.82 4608.02 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147974 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409009 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.848 2.184 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883411D-52 -52.053837 -119.858390 Total V=0 0.193278D+14 13.286181 30.592563 Vib (Bot) 0.234132D-64 -64.630538 -148.817314 Vib (Bot) 1 0.102719D+01 0.011649 0.026824 Vib (Bot) 2 0.722098D+00 -0.141404 -0.325595 Vib (Bot) 3 0.482823D+00 -0.316212 -0.728105 Vib (Bot) 4 0.463788D+00 -0.333681 -0.768329 Vib (Bot) 5 0.393643D+00 -0.404897 -0.932310 Vib (Bot) 6 0.341360D+00 -0.466787 -1.074817 Vib (Bot) 7 0.311864D+00 -0.506034 -1.165187 Vib (V=0) 0.512248D+01 0.709480 1.633639 Vib (V=0) 1 0.164242D+01 0.215483 0.496168 Vib (V=0) 2 0.137831D+01 0.139346 0.320857 Vib (V=0) 3 0.119507D+01 0.077392 0.178202 Vib (V=0) 4 0.118198D+01 0.072611 0.167192 Vib (V=0) 5 0.113636D+01 0.055516 0.127831 Vib (V=0) 6 0.110541D+01 0.043525 0.100220 Vib (V=0) 7 0.108929D+01 0.037142 0.085523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129093D+06 5.110904 11.768291 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016332 -0.000000031 -0.000034876 2 1 -0.000005167 0.000000011 0.000007376 3 6 -0.000001725 -0.000025131 0.000014377 4 1 -0.000002283 0.000006003 -0.000001063 5 1 0.000004193 0.000000391 -0.000007452 6 6 -0.000001720 0.000025124 0.000014359 7 1 0.000004193 -0.000000388 -0.000007437 8 1 -0.000002284 -0.000005980 -0.000001067 9 6 -0.000016294 -0.000000031 0.000034880 10 1 0.000005170 0.000000011 -0.000007387 11 6 0.000001697 -0.000025110 -0.000014369 12 1 0.000002286 0.000006005 0.000001061 13 1 -0.000004188 0.000000387 0.000007451 14 6 0.000001692 0.000025104 -0.000014349 15 1 -0.000004189 -0.000000384 0.000007434 16 1 0.000002288 -0.000005982 0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034880 RMS 0.000012033 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022473 RMS 0.000005483 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 --- -0.03985 0.00455 0.00759 0.00945 0.01135 Eigenvalues --- 0.01542 0.02426 0.02543 0.03863 0.04037 Eigenvalues --- 0.04296 0.04569 0.05224 0.05363 0.05465 Eigenvalues --- 0.05730 0.05792 0.05830 0.06041 0.07182 Eigenvalues --- 0.07380 0.07580 0.08838 0.10563 0.11485 Eigenvalues --- 0.13866 0.15142 0.15274 0.34242 0.34807 Eigenvalues --- 0.34953 0.35056 0.35138 0.35231 0.35275 Eigenvalues --- 0.35528 0.35582 0.35685 0.35882 0.41741 Eigenvalues --- 0.45072 0.47077 Eigenvectors required to have negative eigenvalues: R6 R9 R11 R12 R2 1 0.56421 -0.56421 -0.11339 0.11339 -0.11339 R3 D4 D11 D35 D42 1 0.11339 -0.10870 -0.10870 -0.10870 -0.10870 Angle between quadratic step and forces= 60.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002436 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 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R2 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R4 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R5 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R6 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 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 0.00000 0.00000 0.00012 0.00012 3.71824 R10 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R11 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R13 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R14 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 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 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A2 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A3 2.09357 0.00000 0.00000 -0.00001 -0.00001 2.09356 A4 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A8 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A9 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 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 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A17 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A18 2.09357 0.00000 0.00000 -0.00001 -0.00001 2.09356 A19 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A20 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A21 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A22 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A23 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A24 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 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 -0.00006 -0.00006 0.39475 D2 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D3 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D4 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D5 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D6 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D7 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D8 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D9 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D10 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D11 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D12 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D13 -0.94284 0.00000 0.00000 -0.00002 -0.00002 -0.94287 D14 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D15 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D16 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D17 1.02923 0.00000 0.00000 0.00002 0.00002 1.02925 D18 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D19 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D20 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D21 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99080 D22 0.94284 0.00000 0.00000 0.00002 0.00002 0.94287 D23 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D24 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D25 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D26 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D27 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D28 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D29 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D30 -1.02923 0.00000 0.00000 -0.00002 -0.00002 -1.02925 D31 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D32 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D33 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D34 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D35 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D36 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D37 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D38 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D39 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D40 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D41 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D42 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 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 0.000024 0.001200 YES Predicted change in Energy=-3.756073D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9675 -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(6,14) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -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) 117.6354 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6354 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9525 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2537 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9645 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6341 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4945 -DE/DX = 0.0 ! ! A8 A(4,3,11) 102.3893 -DE/DX = 0.0 ! ! A9 A(5,3,11) 97.7501 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9645 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2537 -DE/DX = 0.0 ! ! A12 A(1,6,14) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,14) 97.7501 -DE/DX = 0.0 ! ! A15 A(8,6,14) 102.3893 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6354 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6354 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9525 -DE/DX = 0.0 ! ! A19 A(3,11,9) 103.6341 -DE/DX = 0.0 ! ! A20 A(3,11,12) 102.3893 -DE/DX = 0.0 ! ! A21 A(3,11,13) 97.7501 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2537 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9645 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4945 -DE/DX = 0.0 ! ! A25 A(6,14,9) 103.6341 -DE/DX = 0.0 ! ! A26 A(6,14,15) 97.7501 -DE/DX = 0.0 ! ! A27 A(6,14,16) 102.3893 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9645 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2537 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.621 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6146 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -89.7737 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.5779 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -41.4284 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 65.1833 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -163.6146 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -22.621 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 89.7737 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 41.4284 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.5779 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -65.1833 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.0209 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.5252 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 67.31 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.5252 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 58.9706 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.1942 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 67.3101 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.1942 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -171.359 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.021 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -67.31 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 177.5252 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -67.31 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 171.359 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.1942 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 177.5252 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.1942 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -58.9706 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -89.7737 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.621 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.6146 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 65.1833 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.5779 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.4284 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 89.7737 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -163.6146 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -22.621 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -65.1833 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 41.4284 -DE/DX = 0.0 ! ! 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00229,0.00000598,-0.00000106|||@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 16:21:21 2016.