Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4080. 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 24-Jan-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cop e Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_g_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.12797 0.70384 0. H -0.51979 0.70383 -1.00196 C 0.3079 -0.50221 0.53433 H -0.01547 -1.42192 0.07907 H 0.46234 -0.57403 1.59498 C 0.30721 1.91007 0.53455 H 0.46137 1.98176 1.59526 H -0.0167 2.82969 0.07942 C 2.69713 0.70482 0.55534 H 3.08892 0.70509 1.55732 C 2.26106 1.91073 0.02075 H 2.58423 2.83062 0.47587 H 2.10673 1.98229 -1.03994 C 2.26208 -0.50152 0.02097 H 2.1078 -0.57345 -1.03969 H 2.5862 -1.42096 0.47629 Add virtual bond connecting atoms C11 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 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(3,14) 2.0205 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(6,11) 2.0203 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0758 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) 118.1939 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1923 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4955 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0136 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8747 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8546 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8179 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5713 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4217 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8689 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0131 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8508 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8175 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.4486 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.5608 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1942 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1958 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.4909 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8537 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5548 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4419 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0149 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8719 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8179 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.855 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 96.4273 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 100.576 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8751 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0052 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8202 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0832 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5109 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.2327 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7667 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8056 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.4508 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 164.4974 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 18.0819 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.2185 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -35.8188 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.7657 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 68.4653 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.9669 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -66.3784 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 177.8695 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.8766 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 56.5314 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -59.2208 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -66.3761 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 172.2786 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 56.5265 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.9959 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.9006 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 66.3503 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 66.3484 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -56.5563 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -172.3054 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -177.8999 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 59.1953 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -56.5537 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.215 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0807 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.5059 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 68.4669 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7626 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.8121 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.2305 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -164.506 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -18.0879 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -68.4511 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 35.8124 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.7695 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127971 0.703839 0.000000 2 1 0 -0.519790 0.703826 -1.001963 3 6 0 0.307901 -0.502208 0.534334 4 1 0 -0.015470 -1.421921 0.079066 5 1 0 0.462335 -0.574027 1.594983 6 6 0 0.307208 1.910074 0.534553 7 1 0 0.461367 1.981759 1.595264 8 1 0 -0.016697 2.829694 0.079418 9 6 0 2.697125 0.704820 0.555345 10 1 0 3.088921 0.705085 1.557317 11 6 0 2.261056 1.910727 0.020751 12 1 0 2.584227 2.830617 0.475867 13 1 0 2.106726 1.982290 -1.039943 14 6 0 2.262076 -0.501521 0.020968 15 1 0 2.107796 -0.573452 -1.039693 16 1 0 2.586199 -1.420956 0.476290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389261 2.121273 0.000000 4 H 2.130203 2.437573 1.075969 0.000000 5 H 2.127293 3.056404 1.074236 1.801451 0.000000 6 C 1.389291 2.121283 2.412282 3.378428 2.705427 7 H 2.127267 3.056366 2.705405 3.756497 2.555787 8 H 2.130246 2.437581 3.378444 4.251615 3.756558 9 C 2.879163 3.574039 2.676892 3.479661 2.776794 10 H 3.574022 4.424106 3.199707 4.043096 2.921729 11 C 2.676650 3.199321 3.146559 4.036398 3.447841 12 H 3.479317 4.042541 4.036434 4.999995 4.164906 13 H 2.776650 2.921386 3.447730 4.164678 4.022637 14 C 2.676874 3.199692 2.020481 2.457179 2.392038 15 H 2.776884 2.921826 2.392124 2.545541 3.106293 16 H 3.479702 4.043155 2.457256 2.631819 2.545498 6 7 8 9 10 6 C 0.000000 7 H 1.074250 0.000000 8 H 1.075995 1.801480 0.000000 9 C 2.676709 2.776801 3.479430 0.000000 10 H 3.199371 2.921537 4.042650 1.075850 0.000000 11 C 2.020276 2.392283 2.456848 1.389302 2.121313 12 H 2.456757 2.545612 2.630965 2.130276 2.437650 13 H 2.392178 3.106690 2.545582 2.127309 3.056422 14 C 3.146596 3.447846 4.036486 1.389275 2.121307 15 H 3.447936 4.022789 4.165007 2.127306 3.056423 16 H 4.036453 4.164791 5.000060 2.130135 2.437499 11 12 13 14 15 11 C 0.000000 12 H 1.075996 0.000000 13 H 1.074248 1.801484 0.000000 14 C 2.412248 3.378440 2.705361 0.000000 15 H 2.705397 3.756540 2.555741 1.074233 0.000000 16 H 3.378364 4.251573 3.756453 1.075981 1.801482 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 1.412536 0.000450 -0.277659 2 1 0 1.804355 0.000463 -1.279622 3 6 0 0.976664 1.206497 0.256675 4 1 0 1.300035 2.126210 -0.198593 5 1 0 0.822230 1.278316 1.317324 6 6 0 0.977357 -1.205785 0.256894 7 1 0 0.823198 -1.277470 1.317605 8 1 0 1.301262 -2.125405 -0.198241 9 6 0 -1.412560 -0.000531 0.277686 10 1 0 -1.804356 -0.000796 1.279658 11 6 0 -0.976491 -1.206438 -0.256908 12 1 0 -1.299662 -2.126328 0.198208 13 1 0 -0.822161 -1.278001 -1.317601 14 6 0 -0.977511 1.205810 -0.256691 15 1 0 -0.823231 1.277741 -1.317351 16 1 0 -1.301634 2.125245 0.198631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908910 4.0337463 2.4717457 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 231.7618071672 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.554420678 A.U. after 12 cycles NFock= 12 Conv=0.62D-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=19575888. 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 5.88D-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 9.10D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-10 2.08D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.27D-14 6.33D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 248 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 -- -10.18064 -10.18063 -10.18063 -10.18061 -10.16428 Alpha occ. eigenvalues -- -10.16427 -0.80946 -0.75411 -0.69866 -0.63357 Alpha occ. eigenvalues -- -0.55682 -0.54560 -0.47460 -0.45426 -0.43561 Alpha occ. eigenvalues -- -0.40535 -0.37428 -0.36275 -0.35924 -0.35145 Alpha occ. eigenvalues -- -0.33796 -0.25144 -0.19862 Alpha virt. eigenvalues -- 0.00314 0.05042 0.11107 0.11487 0.13349 Alpha virt. eigenvalues -- 0.14414 0.15286 0.15849 0.19325 0.19534 Alpha virt. eigenvalues -- 0.20365 0.20558 0.22948 0.31506 0.32009 Alpha virt. eigenvalues -- 0.36210 0.36529 0.50415 0.50718 0.51346 Alpha virt. eigenvalues -- 0.52548 0.57457 0.57529 0.60769 0.63212 Alpha virt. eigenvalues -- 0.63412 0.65705 0.67287 0.73337 0.75329 Alpha virt. eigenvalues -- 0.80034 0.81747 0.82564 0.85340 0.87110 Alpha virt. eigenvalues -- 0.87621 0.88491 0.91304 0.95034 0.95384 Alpha virt. eigenvalues -- 0.96036 0.97171 0.99107 1.07666 1.17179 Alpha virt. eigenvalues -- 1.18928 1.22742 1.23592 1.38008 1.39787 Alpha virt. eigenvalues -- 1.41905 1.54297 1.56246 1.56333 1.73330 Alpha virt. eigenvalues -- 1.74435 1.74775 1.79714 1.81808 1.90156 Alpha virt. eigenvalues -- 1.99389 2.02591 2.04832 2.07414 2.08754 Alpha virt. eigenvalues -- 2.10251 2.24497 2.27064 2.27311 2.27767 Alpha virt. eigenvalues -- 2.30201 2.31000 2.33055 2.50887 2.54260 Alpha virt. eigenvalues -- 2.60304 2.60513 2.77897 2.81350 2.86795 Alpha virt. eigenvalues -- 2.89750 4.17400 4.27040 4.28241 4.41854 Alpha virt. eigenvalues -- 4.42270 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786215 0.379943 0.566699 -0.028269 -0.033453 0.566612 2 H 0.379943 0.617835 -0.054906 -0.007553 0.005997 -0.054912 3 C 0.566699 -0.054906 5.088367 0.362209 0.377047 -0.046228 4 H -0.028269 -0.007553 0.362209 0.574605 -0.042440 0.005824 5 H -0.033453 0.005997 0.377047 -0.042440 0.571789 -0.009274 6 C 0.566612 -0.054912 -0.046228 0.005824 -0.009274 5.088404 7 H -0.033454 0.005997 -0.009276 -0.000096 0.005324 0.377042 8 H -0.028267 -0.007553 0.005824 -0.000231 -0.000096 0.362201 9 C -0.052410 -0.000373 -0.038331 0.001937 -0.006981 -0.038339 10 H -0.000373 0.000027 -0.001124 -0.000045 0.001551 -0.001125 11 C -0.038343 -0.001125 -0.023402 0.000595 -0.000205 0.137409 12 H 0.001938 -0.000045 0.000595 -0.000002 -0.000044 -0.008721 13 H -0.006981 0.001553 -0.000205 -0.000044 0.000080 -0.020636 14 C -0.038331 -0.001124 0.137321 -0.008704 -0.020636 -0.023400 15 H -0.006981 0.001551 -0.020634 -0.002028 0.002260 -0.000205 16 H 0.001937 -0.000045 -0.008703 -0.000771 -0.002028 0.000595 7 8 9 10 11 12 1 C -0.033454 -0.028267 -0.052410 -0.000373 -0.038343 0.001938 2 H 0.005997 -0.007553 -0.000373 0.000027 -0.001125 -0.000045 3 C -0.009276 0.005824 -0.038331 -0.001124 -0.023402 0.000595 4 H -0.000096 -0.000231 0.001937 -0.000045 0.000595 -0.000002 5 H 0.005324 -0.000096 -0.006981 0.001551 -0.000205 -0.000044 6 C 0.377042 0.362201 -0.038339 -0.001125 0.137409 -0.008721 7 H 0.571787 -0.042434 -0.006980 0.001552 -0.020632 -0.002027 8 H -0.042434 0.574614 0.001938 -0.000045 -0.008719 -0.000774 9 C -0.006980 0.001938 4.786237 0.379942 0.566613 -0.028267 10 H 0.001552 -0.000045 0.379942 0.617823 -0.054906 -0.007551 11 C -0.020632 -0.008719 0.566613 -0.054906 5.088386 0.362200 12 H -0.002027 -0.000774 -0.028267 -0.007551 0.362200 0.574615 13 H 0.002260 -0.002027 -0.033452 0.005997 0.377044 -0.042434 14 C -0.000205 0.000595 0.566685 -0.054902 -0.046232 0.005824 15 H 0.000080 -0.000044 -0.033451 0.005997 -0.009275 -0.000096 16 H -0.000044 -0.000002 -0.028275 -0.007553 0.005825 -0.000231 13 14 15 16 1 C -0.006981 -0.038331 -0.006981 0.001937 2 H 0.001553 -0.001124 0.001551 -0.000045 3 C -0.000205 0.137321 -0.020634 -0.008703 4 H -0.000044 -0.008704 -0.002028 -0.000771 5 H 0.000080 -0.020636 0.002260 -0.002028 6 C -0.020636 -0.023400 -0.000205 0.000595 7 H 0.002260 -0.000205 0.000080 -0.000044 8 H -0.002027 0.000595 -0.000044 -0.000002 9 C -0.033452 0.566685 -0.033451 -0.028275 10 H 0.005997 -0.054902 0.005997 -0.007553 11 C 0.377044 -0.046232 -0.009275 0.005825 12 H -0.042434 0.005824 -0.000096 -0.000231 13 H 0.571786 -0.009275 0.005323 -0.000096 14 C -0.009275 5.088387 0.377049 0.362205 15 H 0.005323 0.377049 0.571775 -0.042435 16 H -0.000096 0.362205 -0.042435 0.574619 Mulliken charges: 1 1 C -0.036480 2 H 0.114733 3 C -0.335254 4 H 0.145013 5 H 0.151110 6 C -0.335248 7 H 0.151107 8 H 0.145021 9 C -0.036493 10 H 0.114737 11 C -0.335235 12 H 0.145021 13 H 0.151110 14 C -0.335257 15 H 0.151114 16 H 0.145003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078253 3 C -0.039132 6 C -0.039120 9 C 0.078244 11 C -0.039105 14 C -0.039140 APT charges: 1 1 C -0.409443 2 H 0.421636 3 C -0.870140 4 H 0.496896 5 H 0.367130 6 C -0.870106 7 H 0.367175 8 H 0.496863 9 C -0.409401 10 H 0.421645 11 C -0.870103 12 H 0.496842 13 H 0.367153 14 C -0.870188 15 H 0.367160 16 H 0.496882 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012192 3 C -0.006114 6 C -0.006069 9 C 0.012244 11 C -0.006108 14 C -0.006146 Electronic spatial extent (au): = 567.5727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0004 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2017 YY= -35.4643 ZZ= -36.1375 XY= -0.0027 XZ= -1.7067 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2672 YY= 2.4702 ZZ= 1.7970 XY= -0.0027 XZ= -1.7067 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= -0.0021 ZZZ= 0.0000 XYY= 0.0005 XXY= 0.0005 XXZ= 0.0002 XZZ= -0.0002 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7076 YYYY= -312.4029 ZZZZ= -90.7564 XXXY= -0.0173 XXXZ= -10.3661 YYYX= -0.0044 YYYZ= -0.0037 ZZZX= -1.5186 ZZZY= -0.0009 XXYY= -110.9303 XXZZ= -72.9739 YYZZ= -69.1446 XXYZ= -0.0014 YYXZ= -3.5259 ZZXY= -0.0011 N-N= 2.317618071672D+02 E-N=-1.005919050699D+03 KE= 2.325128542563D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.993 0.000 120.958 -11.615 -0.004 77.541 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009010994 -0.000013532 0.004076666 2 1 -0.002583011 -0.000001705 -0.009816138 3 6 0.005737690 -0.002035507 -0.004160421 4 1 -0.003751834 -0.008038707 -0.002748370 5 1 0.000672068 -0.001075891 0.009254657 6 6 0.005754598 0.002057219 -0.004188602 7 1 0.000688510 0.001079414 0.009245011 8 1 -0.003763015 0.008020163 -0.002734701 9 6 0.008992078 0.000002632 -0.004100339 10 1 0.002582893 0.000000600 0.009813562 11 6 -0.005759347 0.002060535 0.004204926 12 1 0.003762176 0.008021396 0.002731830 13 1 -0.000680907 0.001075618 -0.009245574 14 6 -0.005711923 -0.002038046 0.004183012 15 1 -0.000675563 -0.001077270 -0.009255074 16 1 0.003746583 -0.008036919 0.002739555 ------------------------------------------------------------------- Cartesian Forces: Max 0.009816138 RMS 0.005230483 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012610804 RMS 0.004214591 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 --- -0.03920 0.00491 0.00801 0.00992 0.01202 Eigenvalues --- 0.01535 0.02487 0.02618 0.03859 0.03980 Eigenvalues --- 0.04156 0.04306 0.05337 0.05420 0.05428 Eigenvalues --- 0.05601 0.05684 0.05842 0.06153 0.06790 Eigenvalues --- 0.06972 0.07255 0.08264 0.10868 0.11928 Eigenvalues --- 0.13734 0.14591 0.15220 0.37510 0.37921 Eigenvalues --- 0.38041 0.38159 0.38185 0.38295 0.38304 Eigenvalues --- 0.38593 0.38664 0.38726 0.38931 0.45520 Eigenvalues --- 0.49235 0.51945 Eigenvectors required to have negative eigenvalues: R9 R6 D35 D11 D4 1 0.56603 -0.56603 -0.11293 -0.11290 -0.11283 D42 D32 D8 D1 D39 1 -0.11280 -0.11002 -0.10999 -0.10998 -0.10995 RFO step: Lambda0=6.273179084D-09 Lambda=-4.48482509D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01632993 RMS(Int)= 0.00045225 Iteration 2 RMS(Cart)= 0.00032983 RMS(Int)= 0.00027237 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.01008 0.00000 0.02606 0.02606 2.05912 R2 2.62532 0.01260 0.00000 0.02832 0.02832 2.65364 R3 2.62538 0.01261 0.00000 0.02826 0.02826 2.65364 R4 2.03329 0.00916 0.00000 0.02421 0.02421 2.05750 R5 2.03001 0.00931 0.00000 0.02480 0.02480 2.05481 R6 3.81816 0.00290 0.00000 -0.04339 -0.04339 3.77476 R7 2.03004 0.00930 0.00000 0.02477 0.02477 2.05481 R8 2.03334 0.00914 0.00000 0.02417 0.02417 2.05750 R9 3.81777 0.00288 0.00000 -0.04297 -0.04297 3.77480 R10 2.03306 0.01008 0.00000 0.02606 0.02606 2.05912 R11 2.62540 0.01260 0.00000 0.02824 0.02824 2.65364 R12 2.62535 0.01260 0.00000 0.02830 0.02829 2.65364 R13 2.03334 0.00914 0.00000 0.02416 0.02416 2.05750 R14 2.03004 0.00930 0.00000 0.02478 0.02478 2.05481 R15 2.03001 0.00931 0.00000 0.02480 0.02480 2.05481 R16 2.03331 0.00916 0.00000 0.02419 0.02419 2.05750 A1 2.06287 -0.00023 0.00000 -0.00626 -0.00663 2.05625 A2 2.06284 -0.00024 0.00000 -0.00624 -0.00661 2.05624 A3 2.10304 0.00015 0.00000 -0.00444 -0.00507 2.09797 A4 2.07718 0.00004 0.00000 -0.00685 -0.00754 2.06964 A5 2.07476 -0.00030 0.00000 -0.01041 -0.01094 2.06382 A6 1.77770 0.00058 0.00000 0.02112 0.02111 1.79881 A7 1.98650 -0.00043 0.00000 -0.01500 -0.01553 1.97096 A8 1.75530 0.00087 0.00000 0.02420 0.02419 1.77949 A9 1.68288 -0.00025 0.00000 0.01175 0.01188 1.69475 A10 2.07465 -0.00030 0.00000 -0.01032 -0.01084 2.06382 A11 2.07717 0.00004 0.00000 -0.00682 -0.00752 2.06965 A12 1.77763 0.00059 0.00000 0.02113 0.02112 1.79876 A13 1.98649 -0.00043 0.00000 -0.01499 -0.01552 1.97097 A14 1.68334 -0.00027 0.00000 0.01131 0.01144 1.69478 A15 1.75512 0.00087 0.00000 0.02437 0.02435 1.77946 A16 2.06288 -0.00024 0.00000 -0.00627 -0.00664 2.05624 A17 2.06291 -0.00024 0.00000 -0.00629 -0.00666 2.05625 A18 2.10296 0.00016 0.00000 -0.00436 -0.00500 2.09796 A19 1.77768 0.00058 0.00000 0.02108 0.02107 1.79876 A20 1.75501 0.00088 0.00000 0.02447 0.02445 1.77946 A21 1.68323 -0.00026 0.00000 0.01142 0.01155 1.69478 A22 2.07720 0.00004 0.00000 -0.00685 -0.00754 2.06966 A23 2.07471 -0.00030 0.00000 -0.01037 -0.01089 2.06382 A24 1.98650 -0.00043 0.00000 -0.01499 -0.01552 1.97097 A25 1.77771 0.00058 0.00000 0.02111 0.02110 1.79880 A26 1.68297 -0.00026 0.00000 0.01167 0.01179 1.69477 A27 1.75538 0.00086 0.00000 0.02412 0.02410 1.77949 A28 2.07476 -0.00030 0.00000 -0.01042 -0.01094 2.06382 A29 2.07703 0.00005 0.00000 -0.00672 -0.00741 2.06963 A30 1.98654 -0.00043 0.00000 -0.01504 -0.01557 1.97096 D1 -0.31561 -0.00130 0.00000 -0.05567 -0.05547 -0.37108 D2 -2.87126 0.00012 0.00000 0.00838 0.00821 -2.86305 D3 1.59231 0.00016 0.00000 -0.01510 -0.01507 1.57724 D4 -3.10261 -0.00024 0.00000 -0.00122 -0.00108 -3.10370 D5 0.62493 0.00118 0.00000 0.06283 0.06259 0.68752 D6 -1.19469 0.00122 0.00000 0.03935 0.03931 -1.15538 D7 2.87102 -0.00010 0.00000 -0.00807 -0.00789 2.86313 D8 0.31559 0.00131 0.00000 0.05572 0.05552 0.37111 D9 -1.59206 -0.00016 0.00000 0.01494 0.01491 -1.57716 D10 -0.62516 -0.00116 0.00000 -0.06252 -0.06228 -0.68744 D11 3.10260 0.00025 0.00000 0.00127 0.00113 3.10373 D12 1.19495 -0.00122 0.00000 -0.03952 -0.03948 1.15546 D13 0.95935 -0.00064 0.00000 -0.01204 -0.01231 0.94704 D14 -1.15852 -0.00039 0.00000 -0.01021 -0.01037 -1.16889 D15 3.10441 -0.00006 0.00000 -0.00281 -0.00284 3.10157 D16 3.10453 -0.00007 0.00000 -0.00292 -0.00295 3.10158 D17 0.98666 0.00018 0.00000 -0.00109 -0.00101 0.98565 D18 -1.03360 0.00051 0.00000 0.00631 0.00652 -1.02707 D19 -1.15848 -0.00040 0.00000 -0.01024 -0.01040 -1.16888 D20 3.00683 -0.00015 0.00000 -0.00841 -0.00846 2.99837 D21 0.98657 0.00018 0.00000 -0.00101 -0.00093 0.98564 D22 -0.95986 0.00065 0.00000 0.01235 0.01262 -0.94724 D23 -3.10495 0.00007 0.00000 0.00315 0.00318 -3.10177 D24 1.15803 0.00040 0.00000 0.01049 0.01065 1.16868 D25 1.15800 0.00040 0.00000 0.01052 0.01069 1.16868 D26 -0.98709 -0.00017 0.00000 0.00133 0.00125 -0.98585 D27 -3.00730 0.00015 0.00000 0.00867 0.00872 -2.99858 D28 -3.10494 0.00007 0.00000 0.00314 0.00317 -3.10177 D29 1.03315 -0.00051 0.00000 -0.00605 -0.00627 1.02688 D30 -0.98705 -0.00018 0.00000 0.00129 0.00120 -0.98585 D31 -1.59200 -0.00016 0.00000 0.01489 0.01486 -1.57714 D32 0.31557 0.00131 0.00000 0.05576 0.05555 0.37112 D33 2.87117 -0.00011 0.00000 -0.00819 -0.00802 2.86315 D34 1.19497 -0.00122 0.00000 -0.03954 -0.03950 1.15547 D35 3.10254 0.00025 0.00000 0.00133 0.00119 3.10373 D36 -0.62504 -0.00117 0.00000 -0.06262 -0.06238 -0.68742 D37 1.59227 0.00016 0.00000 -0.01508 -0.01505 1.57722 D38 -2.87117 0.00011 0.00000 0.00829 0.00812 -2.86305 D39 -0.31569 -0.00129 0.00000 -0.05560 -0.05539 -0.37109 D40 -1.19470 0.00122 0.00000 0.03934 0.03931 -1.15539 D41 0.62504 0.00117 0.00000 0.06272 0.06248 0.68752 D42 -3.10266 -0.00023 0.00000 -0.00117 -0.00103 -3.10370 Item Value Threshold Converged? Maximum Force 0.012611 0.000450 NO RMS Force 0.004215 0.000300 NO Maximum Displacement 0.036674 0.001800 NO RMS Displacement 0.016193 0.001200 NO Predicted change in Energy=-2.367877D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145875 0.703788 0.003291 2 1 0 -0.534141 0.703690 -1.014828 3 6 0 0.318063 -0.513431 0.527741 4 1 0 -0.031005 -1.441328 0.077627 5 1 0 0.457416 -0.590582 1.603370 6 6 0 0.317192 1.921299 0.527827 7 1 0 0.456558 1.998448 1.603455 8 1 0 -0.032553 2.848991 0.077810 9 6 0 2.715001 0.704833 0.552032 10 1 0 3.103254 0.705024 1.570156 11 6 0 2.251049 1.922001 0.027482 12 1 0 2.600111 2.849955 0.477490 13 1 0 2.111619 1.999037 -1.048145 14 6 0 2.251951 -0.512727 0.027584 15 1 0 2.112670 -0.589989 -1.048046 16 1 0 2.601699 -1.440363 0.477712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089641 0.000000 3 C 1.404246 2.141764 0.000000 4 H 2.149475 2.459208 1.088781 0.000000 5 H 2.144669 3.084361 1.087359 1.813895 0.000000 6 C 1.404244 2.141758 2.434730 3.410452 2.736056 7 H 2.144667 3.084362 2.736033 3.794460 2.589030 8 H 2.149486 2.459221 3.410462 4.290319 3.794478 9 C 2.913027 3.607212 2.688878 3.517331 2.807152 10 H 3.607202 4.462374 3.213805 4.081427 2.946210 11 C 2.688842 3.213717 3.149289 4.064759 3.466066 12 H 3.517291 4.081299 4.064804 5.049532 4.206666 13 H 2.807039 2.946028 3.465942 4.206461 4.058700 14 C 2.688879 3.213814 1.997518 2.465095 2.389460 15 H 2.807168 2.946238 2.389473 2.566566 3.125680 16 H 3.517332 4.081437 2.465096 2.662931 2.566551 6 7 8 9 10 6 C 0.000000 7 H 1.087359 0.000000 8 H 1.088783 1.813904 0.000000 9 C 2.688841 2.807044 3.517294 0.000000 10 H 3.213708 2.946023 4.081296 1.089641 0.000000 11 C 1.997536 2.389505 2.465093 1.404244 2.141758 12 H 2.465088 2.566648 2.662831 2.149489 2.459227 13 H 2.389499 3.125734 2.566647 2.144668 3.084365 14 C 3.149289 3.465950 4.064804 1.404248 2.141766 15 H 3.466077 4.058715 4.206676 2.144671 3.084363 16 H 4.064758 4.206465 5.049531 2.149471 2.459202 11 12 13 14 15 11 C 0.000000 12 H 1.088783 0.000000 13 H 1.087359 1.813904 0.000000 14 C 2.434728 3.410463 2.736027 0.000000 15 H 2.736056 3.794479 2.589026 1.087358 0.000000 16 H 3.410448 4.290318 3.794455 1.088782 1.813897 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 1.431892 0.000007 -0.266679 2 1 0 1.825623 -0.000032 -1.282697 3 6 0 0.965565 1.217388 0.255269 4 1 0 1.317370 2.145163 -0.192964 5 1 0 0.820462 1.294591 1.330134 6 6 0 0.965591 -1.217342 0.255364 7 1 0 0.820420 -1.294438 1.330227 8 1 0 1.317427 -2.145156 -0.192767 9 6 0 -1.431891 -0.000043 0.266682 10 1 0 -1.825609 -0.000095 1.282705 11 6 0 -0.965550 -1.217373 -0.255365 12 1 0 -1.317347 -2.145204 0.192762 13 1 0 -0.820370 -1.294461 -1.330228 14 6 0 -0.965608 1.217355 -0.255272 15 1 0 -0.820522 1.294565 -1.330138 16 1 0 -1.317447 2.145114 0.192969 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5180457 4.0165879 2.4432433 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 230.1840698095 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_g_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000001 0.002803 0.000169 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556849796 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 -0.001422115 0.000001330 0.000810644 2 1 0.000119222 -0.000000145 -0.000607789 3 6 0.001305432 -0.000201079 -0.000738248 4 1 -0.000275915 -0.000417845 -0.000036861 5 1 -0.000136585 -0.000157313 0.000504598 6 6 0.001301610 0.000200992 -0.000742322 7 1 -0.000135799 0.000158250 0.000503504 8 1 -0.000276456 0.000415780 -0.000036287 9 6 0.001421026 0.000002072 -0.000812155 10 1 -0.000118915 -0.000000236 0.000607605 11 6 -0.001302643 0.000200612 0.000742997 12 1 0.000276460 0.000415774 0.000036291 13 1 0.000136345 0.000158240 -0.000503738 14 6 -0.001303309 -0.000201795 0.000740224 15 1 0.000136120 -0.000157146 -0.000504562 16 1 0.000275520 -0.000417493 0.000036100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422115 RMS 0.000603326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851027 RMS 0.000267822 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 --- -0.03919 0.00491 0.00853 0.01028 0.01201 Eigenvalues --- 0.01538 0.02486 0.02618 0.03857 0.03979 Eigenvalues --- 0.04153 0.04310 0.05336 0.05425 0.05426 Eigenvalues --- 0.05598 0.05682 0.05840 0.06155 0.06786 Eigenvalues --- 0.06969 0.07253 0.08289 0.10861 0.11908 Eigenvalues --- 0.13720 0.14591 0.15209 0.37507 0.37921 Eigenvalues --- 0.37957 0.38159 0.38185 0.38286 0.38303 Eigenvalues --- 0.38510 0.38593 0.38663 0.38930 0.45516 Eigenvalues --- 0.49235 0.51514 Eigenvectors required to have negative eigenvalues: R6 R9 D35 D11 D4 1 0.56766 -0.56764 0.11095 0.11092 0.11085 D42 D32 D8 D1 D39 1 0.11082 0.10774 0.10772 0.10770 0.10768 RFO step: Lambda0=4.526608255D-11 Lambda=-1.36378192D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00599784 RMS(Int)= 0.00007327 Iteration 2 RMS(Cart)= 0.00005299 RMS(Int)= 0.00005250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05912 0.00053 0.00000 0.00181 0.00181 2.06093 R2 2.65364 0.00085 0.00000 0.00518 0.00518 2.65882 R3 2.65364 0.00085 0.00000 0.00518 0.00518 2.65882 R4 2.05750 0.00046 0.00000 0.00207 0.00207 2.05957 R5 2.05481 0.00049 0.00000 0.00225 0.00225 2.05706 R6 3.77476 -0.00028 0.00000 -0.04745 -0.04745 3.72732 R7 2.05481 0.00049 0.00000 0.00224 0.00224 2.05706 R8 2.05750 0.00046 0.00000 0.00206 0.00206 2.05957 R9 3.77480 -0.00027 0.00000 -0.04748 -0.04748 3.72731 R10 2.05912 0.00053 0.00000 0.00181 0.00181 2.06093 R11 2.65364 0.00085 0.00000 0.00518 0.00518 2.65882 R12 2.65364 0.00085 0.00000 0.00517 0.00517 2.65882 R13 2.05750 0.00046 0.00000 0.00206 0.00206 2.05957 R14 2.05481 0.00049 0.00000 0.00225 0.00225 2.05706 R15 2.05481 0.00049 0.00000 0.00225 0.00225 2.05706 R16 2.05750 0.00046 0.00000 0.00207 0.00207 2.05957 A1 2.05625 -0.00006 0.00000 -0.00244 -0.00251 2.05374 A2 2.05624 -0.00006 0.00000 -0.00243 -0.00250 2.05374 A3 2.09797 0.00004 0.00000 -0.00403 -0.00418 2.09379 A4 2.06964 0.00002 0.00000 -0.00469 -0.00478 2.06486 A5 2.06382 -0.00007 0.00000 -0.00414 -0.00428 2.05954 A6 1.79881 0.00008 0.00000 0.00889 0.00891 1.80772 A7 1.97096 -0.00009 0.00000 -0.00651 -0.00661 1.96435 A8 1.77949 0.00009 0.00000 0.00654 0.00654 1.78603 A9 1.69475 0.00005 0.00000 0.00933 0.00934 1.70410 A10 2.06382 -0.00007 0.00000 -0.00414 -0.00428 2.05954 A11 2.06965 0.00002 0.00000 -0.00471 -0.00480 2.06486 A12 1.79876 0.00009 0.00000 0.00893 0.00896 1.80771 A13 1.97097 -0.00009 0.00000 -0.00652 -0.00663 1.96435 A14 1.69478 0.00005 0.00000 0.00930 0.00931 1.70410 A15 1.77946 0.00009 0.00000 0.00657 0.00657 1.78603 A16 2.05624 -0.00006 0.00000 -0.00243 -0.00250 2.05374 A17 2.05625 -0.00006 0.00000 -0.00244 -0.00251 2.05374 A18 2.09796 0.00004 0.00000 -0.00403 -0.00417 2.09379 A19 1.79876 0.00009 0.00000 0.00894 0.00896 1.80771 A20 1.77946 0.00009 0.00000 0.00657 0.00658 1.78604 A21 1.69478 0.00005 0.00000 0.00931 0.00932 1.70410 A22 2.06966 0.00002 0.00000 -0.00472 -0.00480 2.06486 A23 2.06382 -0.00007 0.00000 -0.00414 -0.00428 2.05954 A24 1.97097 -0.00009 0.00000 -0.00652 -0.00663 1.96435 A25 1.79880 0.00009 0.00000 0.00889 0.00891 1.80772 A26 1.69477 0.00005 0.00000 0.00932 0.00933 1.70410 A27 1.77949 0.00009 0.00000 0.00654 0.00654 1.78603 A28 2.06382 -0.00007 0.00000 -0.00414 -0.00428 2.05954 A29 2.06963 0.00002 0.00000 -0.00468 -0.00477 2.06486 A30 1.97096 -0.00009 0.00000 -0.00651 -0.00662 1.96435 D1 -0.37108 -0.00024 0.00000 -0.02050 -0.02046 -0.39153 D2 -2.86305 0.00002 0.00000 0.00651 0.00648 -2.85657 D3 1.57724 -0.00007 0.00000 -0.00861 -0.00860 1.56863 D4 -3.10370 0.00001 0.00000 0.00387 0.00389 -3.09980 D5 0.68752 0.00027 0.00000 0.03088 0.03083 0.71835 D6 -1.15538 0.00019 0.00000 0.01576 0.01575 -1.13964 D7 2.86313 -0.00002 0.00000 -0.00657 -0.00654 2.85659 D8 0.37111 0.00024 0.00000 0.02048 0.02044 0.39155 D9 -1.57716 0.00007 0.00000 0.00854 0.00854 -1.56862 D10 -0.68744 -0.00027 0.00000 -0.03094 -0.03089 -0.71833 D11 3.10373 -0.00001 0.00000 -0.00389 -0.00391 3.09982 D12 1.15546 -0.00019 0.00000 -0.01583 -0.01581 1.13965 D13 0.94704 -0.00012 0.00000 -0.00347 -0.00349 0.94356 D14 -1.16889 -0.00008 0.00000 -0.00483 -0.00486 -1.17375 D15 3.10157 -0.00003 0.00000 -0.00229 -0.00229 3.09928 D16 3.10158 -0.00003 0.00000 -0.00230 -0.00230 3.09928 D17 0.98565 0.00000 0.00000 -0.00367 -0.00367 0.98198 D18 -1.02707 0.00006 0.00000 -0.00112 -0.00110 -1.02818 D19 -1.16888 -0.00008 0.00000 -0.00484 -0.00486 -1.17375 D20 2.99837 -0.00005 0.00000 -0.00621 -0.00624 2.99213 D21 0.98564 0.00001 0.00000 -0.00366 -0.00367 0.98197 D22 -0.94724 0.00012 0.00000 0.00363 0.00365 -0.94359 D23 -3.10177 0.00003 0.00000 0.00245 0.00246 -3.09932 D24 1.16868 0.00009 0.00000 0.00501 0.00503 1.17371 D25 1.16868 0.00009 0.00000 0.00501 0.00503 1.17371 D26 -0.98585 0.00000 0.00000 0.00383 0.00384 -0.98201 D27 -2.99858 0.00005 0.00000 0.00638 0.00641 -2.99216 D28 -3.10177 0.00003 0.00000 0.00245 0.00245 -3.09932 D29 1.02688 -0.00006 0.00000 0.00128 0.00126 1.02814 D30 -0.98585 0.00000 0.00000 0.00383 0.00383 -0.98201 D31 -1.57714 0.00007 0.00000 0.00853 0.00852 -1.56862 D32 0.37112 0.00024 0.00000 0.02048 0.02044 0.39156 D33 2.86315 -0.00002 0.00000 -0.00659 -0.00656 2.85659 D34 1.15547 -0.00019 0.00000 -0.01584 -0.01582 1.13965 D35 3.10373 -0.00001 0.00000 -0.00389 -0.00390 3.09982 D36 -0.68742 -0.00027 0.00000 -0.03096 -0.03091 -0.71833 D37 1.57722 -0.00007 0.00000 -0.00860 -0.00859 1.56863 D38 -2.86305 0.00002 0.00000 0.00651 0.00648 -2.85657 D39 -0.37109 -0.00024 0.00000 -0.02049 -0.02045 -0.39153 D40 -1.15539 0.00019 0.00000 0.01577 0.01575 -1.13964 D41 0.68752 0.00027 0.00000 0.03087 0.03082 0.71835 D42 -3.10370 0.00001 0.00000 0.00388 0.00390 -3.09980 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.023102 0.001800 NO RMS Displacement 0.005991 0.001200 NO Predicted change in Energy=-6.909997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145656 0.703770 0.005915 2 1 0 -0.530567 0.703633 -1.014501 3 6 0 0.330288 -0.514331 0.524870 4 1 0 -0.025950 -1.441566 0.076365 5 1 0 0.459946 -0.594832 1.602666 6 6 0 0.329402 1.922215 0.524876 7 1 0 0.459018 2.002800 1.602670 8 1 0 -0.027523 2.849194 0.076386 9 6 0 2.714782 0.704818 0.549405 10 1 0 3.099691 0.704969 1.569822 11 6 0 2.238834 1.922911 0.030435 12 1 0 2.595083 2.850154 0.478916 13 1 0 2.109161 2.003392 -1.047361 14 6 0 2.239728 -0.513635 0.030458 15 1 0 2.110129 -0.594240 -1.047337 16 1 0 2.596643 -1.440606 0.478972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090599 0.000000 3 C 1.406986 2.143402 0.000000 4 H 2.149829 2.458965 1.089876 0.000000 5 H 2.145399 3.084914 1.088548 1.811808 0.000000 6 C 1.406985 2.143402 2.436546 3.412105 2.741204 7 H 2.145398 3.084915 2.741199 3.798481 2.597632 8 H 2.149829 2.458967 3.412106 4.290760 3.798483 9 C 2.911613 3.602513 2.678197 3.513168 2.807621 10 H 3.602511 4.456176 3.201282 4.075250 2.942587 11 C 2.678189 3.201267 3.134830 4.055991 3.460547 12 H 3.513167 4.075234 4.056003 5.044871 4.205895 13 H 2.807598 2.942553 3.460524 4.205853 4.061197 14 C 2.678197 3.201284 1.972411 2.448768 2.376143 15 H 2.807621 2.942589 2.376143 2.558027 3.121798 16 H 3.513167 4.075251 2.448767 2.653317 2.558026 6 7 8 9 10 6 C 0.000000 7 H 1.088547 0.000000 8 H 1.089875 1.811808 0.000000 9 C 2.678189 2.807597 3.513166 0.000000 10 H 3.201266 2.942550 4.075232 1.090599 0.000000 11 C 1.972410 2.376143 2.448772 1.406985 2.143402 12 H 2.448774 2.558048 2.653318 2.149828 2.458968 13 H 2.376144 3.121801 2.558048 2.145398 3.084915 14 C 3.134829 3.460523 4.056002 1.406985 2.143402 15 H 3.460547 4.061197 4.205894 2.145400 3.084915 16 H 4.055990 4.205851 5.044869 2.149828 2.458964 11 12 13 14 15 11 C 0.000000 12 H 1.089875 0.000000 13 H 1.088547 1.811807 0.000000 14 C 2.436545 3.412105 2.741198 0.000000 15 H 2.741205 3.798483 2.597632 1.088548 0.000000 16 H 3.412105 4.290760 3.798480 1.089876 1.811809 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 1.432218 -0.000014 -0.261009 2 1 0 1.824772 -0.000025 -1.278510 3 6 0 0.952848 1.218266 0.254360 4 1 0 1.312788 2.145367 -0.191461 5 1 0 0.815140 1.298821 1.331153 6 6 0 0.952825 -1.218279 0.254375 7 1 0 0.815099 -1.298812 1.331167 8 1 0 1.312758 -2.145393 -0.191423 9 6 0 -1.432217 0.000008 0.261009 10 1 0 -1.824770 0.000005 1.278510 11 6 0 -0.952844 -1.218264 -0.254375 12 1 0 -1.312794 -2.145372 0.191423 13 1 0 -0.815121 -1.298798 -1.331167 14 6 0 -0.952829 1.218281 -0.254361 15 1 0 -0.815119 1.298834 -1.331154 16 1 0 -1.312753 2.145387 0.191462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5161704 4.0601399 2.4561405 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 230.5376567723 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_g_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001339 0.000013 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556928682 A.U. after 9 cycles NFock= 9 Conv=0.99D-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 -0.000201644 -0.000000395 -0.000053315 2 1 0.000060885 0.000000030 0.000036745 3 6 0.000206572 -0.000172175 -0.000017561 4 1 0.000007141 0.000023429 0.000029272 5 1 -0.000032142 -0.000028254 -0.000021651 6 6 0.000206473 0.000172433 -0.000017553 7 1 -0.000032423 0.000028371 -0.000021373 8 1 0.000007476 -0.000023237 0.000028909 9 6 0.000201747 -0.000000397 0.000053340 10 1 -0.000060824 0.000000030 -0.000036748 11 6 -0.000206531 0.000172332 0.000017398 12 1 -0.000007577 -0.000023202 -0.000028821 13 1 0.000032329 0.000028402 0.000021373 14 6 -0.000206644 -0.000172533 0.000017614 15 1 0.000032241 -0.000028185 0.000021692 16 1 -0.000007078 0.000023351 -0.000029320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206644 RMS 0.000091616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180437 RMS 0.000046052 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 --- -0.03918 0.00491 0.00744 0.00995 0.01201 Eigenvalues --- 0.01537 0.02485 0.02617 0.03855 0.03977 Eigenvalues --- 0.04151 0.04308 0.05335 0.05423 0.05427 Eigenvalues --- 0.05595 0.05679 0.05839 0.06156 0.06781 Eigenvalues --- 0.06966 0.07250 0.08291 0.10851 0.11886 Eigenvalues --- 0.13706 0.14582 0.15197 0.37503 0.37921 Eigenvalues --- 0.37957 0.38159 0.38185 0.38286 0.38303 Eigenvalues --- 0.38515 0.38593 0.38663 0.38930 0.45513 Eigenvalues --- 0.49234 0.51384 Eigenvectors required to have negative eigenvalues: R9 R6 D35 D11 D4 1 0.56802 -0.56802 -0.11023 -0.11020 -0.11013 D42 D32 D8 D1 D39 1 -0.11010 -0.10687 -0.10685 -0.10683 -0.10681 RFO step: Lambda0=6.903644323D-13 Lambda=-4.77783461D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150588 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06093 -0.00006 0.00000 -0.00011 -0.00011 2.06083 R2 2.65882 0.00018 0.00000 0.00115 0.00115 2.65997 R3 2.65882 0.00018 0.00000 0.00116 0.00116 2.65997 R4 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 R5 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 R6 3.72732 -0.00011 0.00000 -0.01080 -0.01080 3.71651 R7 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 R8 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 R9 3.72731 -0.00011 0.00000 -0.01080 -0.01080 3.71651 R10 2.06093 -0.00006 0.00000 -0.00011 -0.00011 2.06083 R11 2.65882 0.00018 0.00000 0.00116 0.00116 2.65997 R12 2.65882 0.00018 0.00000 0.00115 0.00115 2.65997 R13 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 R14 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 R15 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 R16 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 A1 2.05374 -0.00002 0.00000 -0.00053 -0.00053 2.05320 A2 2.05374 -0.00002 0.00000 -0.00053 -0.00053 2.05320 A3 2.09379 0.00003 0.00000 -0.00069 -0.00069 2.09310 A4 2.06486 0.00002 0.00000 -0.00108 -0.00108 2.06377 A5 2.05954 -0.00001 0.00000 -0.00069 -0.00069 2.05885 A6 1.80772 -0.00001 0.00000 0.00162 0.00162 1.80934 A7 1.96435 -0.00002 0.00000 -0.00133 -0.00134 1.96301 A8 1.78603 0.00000 0.00000 0.00111 0.00111 1.78713 A9 1.70410 0.00002 0.00000 0.00211 0.00211 1.70621 A10 2.05954 -0.00001 0.00000 -0.00069 -0.00069 2.05885 A11 2.06486 0.00002 0.00000 -0.00108 -0.00109 2.06377 A12 1.80771 -0.00001 0.00000 0.00162 0.00162 1.80934 A13 1.96435 -0.00002 0.00000 -0.00133 -0.00134 1.96301 A14 1.70410 0.00002 0.00000 0.00211 0.00211 1.70621 A15 1.78603 0.00000 0.00000 0.00110 0.00110 1.78713 A16 2.05374 -0.00002 0.00000 -0.00053 -0.00053 2.05320 A17 2.05374 -0.00002 0.00000 -0.00053 -0.00053 2.05320 A18 2.09379 0.00003 0.00000 -0.00069 -0.00069 2.09310 A19 1.80771 -0.00001 0.00000 0.00162 0.00162 1.80934 A20 1.78604 0.00000 0.00000 0.00110 0.00110 1.78713 A21 1.70410 0.00002 0.00000 0.00211 0.00211 1.70621 A22 2.06486 0.00002 0.00000 -0.00108 -0.00108 2.06377 A23 2.05954 -0.00001 0.00000 -0.00069 -0.00069 2.05885 A24 1.96435 -0.00002 0.00000 -0.00133 -0.00134 1.96301 A25 1.80772 -0.00001 0.00000 0.00162 0.00162 1.80934 A26 1.70410 0.00002 0.00000 0.00211 0.00211 1.70621 A27 1.78603 0.00000 0.00000 0.00111 0.00111 1.78713 A28 2.05954 -0.00001 0.00000 -0.00069 -0.00069 2.05885 A29 2.06486 0.00002 0.00000 -0.00108 -0.00108 2.06377 A30 1.96435 -0.00002 0.00000 -0.00133 -0.00134 1.96301 D1 -0.39153 -0.00002 0.00000 -0.00356 -0.00355 -0.39509 D2 -2.85657 0.00000 0.00000 0.00167 0.00166 -2.85490 D3 1.56863 -0.00002 0.00000 -0.00161 -0.00161 1.56702 D4 -3.09980 0.00000 0.00000 0.00095 0.00095 -3.09885 D5 0.71835 0.00002 0.00000 0.00617 0.00617 0.72451 D6 -1.13964 0.00000 0.00000 0.00289 0.00289 -1.13674 D7 2.85659 0.00000 0.00000 -0.00168 -0.00168 2.85490 D8 0.39155 0.00002 0.00000 0.00354 0.00354 0.39509 D9 -1.56862 0.00002 0.00000 0.00160 0.00160 -1.56702 D10 -0.71833 -0.00002 0.00000 -0.00619 -0.00619 -0.72452 D11 3.09982 0.00000 0.00000 -0.00097 -0.00097 3.09885 D12 1.13965 0.00000 0.00000 -0.00291 -0.00291 1.13674 D13 0.94356 -0.00003 0.00000 -0.00074 -0.00074 0.94282 D14 -1.17375 -0.00002 0.00000 -0.00126 -0.00126 -1.17501 D15 3.09928 -0.00001 0.00000 -0.00077 -0.00077 3.09851 D16 3.09928 -0.00001 0.00000 -0.00078 -0.00078 3.09851 D17 0.98198 -0.00001 0.00000 -0.00130 -0.00130 0.98068 D18 -1.02818 0.00001 0.00000 -0.00081 -0.00081 -1.02899 D19 -1.17375 -0.00002 0.00000 -0.00126 -0.00126 -1.17501 D20 2.99213 -0.00002 0.00000 -0.00178 -0.00179 2.99034 D21 0.98197 -0.00001 0.00000 -0.00130 -0.00130 0.98068 D22 -0.94359 0.00003 0.00000 0.00077 0.00077 -0.94282 D23 -3.09932 0.00001 0.00000 0.00081 0.00081 -3.09851 D24 1.17371 0.00002 0.00000 0.00130 0.00130 1.17501 D25 1.17371 0.00002 0.00000 0.00130 0.00130 1.17501 D26 -0.98201 0.00001 0.00000 0.00134 0.00134 -0.98067 D27 -2.99216 0.00002 0.00000 0.00182 0.00182 -2.99034 D28 -3.09932 0.00001 0.00000 0.00081 0.00081 -3.09851 D29 1.02814 -0.00001 0.00000 0.00085 0.00085 1.02899 D30 -0.98201 0.00001 0.00000 0.00134 0.00134 -0.98067 D31 -1.56862 0.00002 0.00000 0.00159 0.00159 -1.56702 D32 0.39156 0.00002 0.00000 0.00353 0.00353 0.39509 D33 2.85659 0.00000 0.00000 -0.00168 -0.00168 2.85490 D34 1.13965 0.00000 0.00000 -0.00291 -0.00291 1.13674 D35 3.09982 0.00000 0.00000 -0.00097 -0.00097 3.09885 D36 -0.71833 -0.00002 0.00000 -0.00619 -0.00619 -0.72452 D37 1.56863 -0.00002 0.00000 -0.00161 -0.00161 1.56702 D38 -2.85657 0.00000 0.00000 0.00167 0.00167 -2.85490 D39 -0.39153 -0.00002 0.00000 -0.00356 -0.00356 -0.39509 D40 -1.13964 0.00000 0.00000 0.00289 0.00289 -1.13674 D41 0.71835 0.00002 0.00000 0.00617 0.00617 0.72452 D42 -3.09980 0.00000 0.00000 0.00095 0.00095 -3.09885 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.005323 0.001800 NO RMS Displacement 0.001506 0.001200 NO Predicted change in Energy=-2.388874D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145118 0.703767 0.006485 2 1 0 -0.529426 0.703622 -1.014098 3 6 0 0.333105 -0.514613 0.524346 4 1 0 -0.024440 -1.441443 0.075950 5 1 0 0.460684 -0.596058 1.602383 6 6 0 0.332215 1.922501 0.524335 7 1 0 0.459734 2.004048 1.602372 8 1 0 -0.026007 2.849065 0.075931 9 6 0 2.714245 0.704813 0.548834 10 1 0 3.098552 0.704957 1.569418 11 6 0 2.236021 1.923194 0.030975 12 1 0 2.593566 2.850024 0.479371 13 1 0 2.108442 2.004639 -1.047062 14 6 0 2.236911 -0.513920 0.030984 15 1 0 2.109392 -0.595466 -1.047053 16 1 0 2.595133 -1.440485 0.479387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090542 0.000000 3 C 1.407596 2.143564 0.000000 4 H 2.149724 2.458560 1.089913 0.000000 5 H 2.145561 3.084714 1.088611 1.811083 0.000000 6 C 1.407597 2.143564 2.437115 3.412385 2.742595 7 H 2.145561 3.084713 2.742595 3.799447 2.600105 8 H 2.149724 2.458561 3.412385 4.290508 3.799447 9 C 2.910344 3.600577 2.675337 3.511471 2.807270 10 H 3.600578 4.453850 3.198004 4.073152 2.941441 11 C 2.675337 3.198004 3.131679 4.053701 3.459447 12 H 3.511471 4.073152 4.053701 5.043153 4.205451 13 H 2.807270 2.941442 3.459448 4.205452 4.061809 14 C 2.675337 3.198004 1.966694 2.444592 2.372978 15 H 2.807270 2.941441 2.372978 2.555396 3.120536 16 H 3.511471 4.073151 2.444592 2.650458 2.555396 6 7 8 9 10 6 C 0.000000 7 H 1.088611 0.000000 8 H 1.089913 1.811083 0.000000 9 C 2.675337 2.807271 3.511471 0.000000 10 H 3.198005 2.941442 4.073152 1.090542 0.000000 11 C 1.966694 2.372977 2.444592 1.407597 2.143564 12 H 2.444592 2.555395 2.650458 2.149724 2.458561 13 H 2.372977 3.120536 2.555395 2.145561 3.084714 14 C 3.131679 3.459448 4.053701 1.407596 2.143564 15 H 3.459447 4.061809 4.205451 2.145561 3.084714 16 H 4.053701 4.205452 5.043153 2.149724 2.458560 11 12 13 14 15 11 C 0.000000 12 H 1.089913 0.000000 13 H 1.088611 1.811083 0.000000 14 C 2.437115 3.412385 2.742595 0.000000 15 H 2.742595 3.799447 2.600106 1.088611 0.000000 16 H 3.412385 4.290508 3.799447 1.089913 1.811083 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 1.431780 0.000000 -0.259865 2 1 0 1.824143 0.000001 -1.277378 3 6 0 0.949924 1.218557 0.254198 4 1 0 1.311340 2.145255 -0.191359 5 1 0 0.813856 1.300053 1.331193 6 6 0 0.949924 -1.218557 0.254197 7 1 0 0.813857 -1.300053 1.331192 8 1 0 1.311341 -2.145254 -0.191360 9 6 0 -1.431781 0.000000 0.259865 10 1 0 -1.824144 0.000000 1.277378 11 6 0 -0.949923 -1.218558 -0.254197 12 1 0 -1.311340 -2.145254 0.191361 13 1 0 -0.813857 -1.300053 -1.331192 14 6 0 -0.949924 1.218557 -0.254198 15 1 0 -0.813857 1.300052 -1.331193 16 1 0 -1.311341 2.145254 0.191359 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153659 4.0715306 2.4594881 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 230.6365118434 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_g_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000271 -0.000004 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556931037 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018195 0.000000049 -0.000036218 2 1 0.000003510 0.000000002 0.000010755 3 6 0.000001709 -0.000029143 0.000017754 4 1 0.000002158 0.000006715 0.000000812 5 1 -0.000002628 0.000000489 -0.000007003 6 6 0.000001772 0.000029079 0.000017791 7 1 -0.000002637 -0.000000489 -0.000006987 8 1 0.000002133 -0.000006710 0.000000791 9 6 0.000018102 0.000000092 0.000036235 10 1 -0.000003521 0.000000003 -0.000010787 11 6 -0.000001734 0.000029022 -0.000017768 12 1 -0.000002127 -0.000006716 -0.000000801 13 1 0.000002634 -0.000000482 0.000006993 14 6 -0.000001622 -0.000029083 -0.000017765 15 1 0.000002613 0.000000481 0.000007006 16 1 -0.000002168 0.000006693 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036235 RMS 0.000013403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025884 RMS 0.000006257 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 --- -0.03917 0.00491 0.00757 0.00999 0.01201 Eigenvalues --- 0.01537 0.02485 0.02617 0.03855 0.03977 Eigenvalues --- 0.04150 0.04307 0.05334 0.05422 0.05424 Eigenvalues --- 0.05595 0.05679 0.05839 0.06152 0.06780 Eigenvalues --- 0.06965 0.07250 0.08282 0.10849 0.11881 Eigenvalues --- 0.13702 0.14580 0.15195 0.37503 0.37921 Eigenvalues --- 0.37943 0.38159 0.38185 0.38285 0.38303 Eigenvalues --- 0.38505 0.38593 0.38663 0.38929 0.45512 Eigenvalues --- 0.49234 0.51399 Eigenvectors required to have negative eigenvalues: R9 R6 D35 D11 D4 1 0.56810 -0.56808 -0.11009 -0.11006 -0.10999 D42 D32 D8 D1 D39 1 -0.10996 -0.10671 -0.10668 -0.10666 -0.10664 RFO step: Lambda0=1.439820485D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003279 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 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R2 2.65997 0.00003 0.00000 0.00004 0.00004 2.66001 R3 2.65997 0.00003 0.00000 0.00004 0.00004 2.66001 R4 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R5 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R6 3.71651 0.00001 0.00000 0.00017 0.00017 3.71668 R7 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R8 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R9 3.71651 0.00001 0.00000 0.00017 0.00017 3.71668 R10 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R11 2.65997 0.00003 0.00000 0.00004 0.00004 2.66001 R12 2.65997 0.00003 0.00000 0.00004 0.00004 2.66001 R13 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R14 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R15 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R16 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 A1 2.05320 0.00000 0.00000 0.00001 0.00001 2.05322 A2 2.05320 0.00000 0.00000 0.00001 0.00001 2.05322 A3 2.09310 0.00000 0.00000 0.00001 0.00001 2.09310 A4 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A5 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A6 1.80934 0.00000 0.00000 -0.00002 -0.00002 1.80931 A7 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A8 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78713 A9 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A10 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A11 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A12 1.80934 0.00000 0.00000 -0.00002 -0.00002 1.80931 A13 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A14 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A15 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78713 A16 2.05320 0.00000 0.00000 0.00001 0.00001 2.05322 A17 2.05320 0.00000 0.00000 0.00001 0.00001 2.05322 A18 2.09310 0.00000 0.00000 0.00001 0.00001 2.09310 A19 1.80934 0.00000 0.00000 -0.00002 -0.00002 1.80931 A20 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78713 A21 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A22 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A23 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A24 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A25 1.80934 0.00000 0.00000 -0.00002 -0.00002 1.80931 A26 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A27 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78713 A28 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A29 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A30 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 D1 -0.39509 0.00000 0.00000 0.00007 0.00007 -0.39502 D2 -2.85490 0.00000 0.00000 0.00002 0.00002 -2.85489 D3 1.56702 0.00000 0.00000 0.00004 0.00004 1.56706 D4 -3.09885 0.00000 0.00000 -0.00001 -0.00001 -3.09887 D5 0.72451 0.00000 0.00000 -0.00007 -0.00007 0.72445 D6 -1.13674 0.00000 0.00000 -0.00005 -0.00005 -1.13679 D7 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D8 0.39509 0.00000 0.00000 -0.00007 -0.00007 0.39502 D9 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D10 -0.72452 0.00000 0.00000 0.00007 0.00007 -0.72445 D11 3.09885 0.00000 0.00000 0.00001 0.00001 3.09887 D12 1.13674 0.00000 0.00000 0.00005 0.00005 1.13679 D13 0.94282 0.00000 0.00000 0.00002 0.00002 0.94284 D14 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17499 D15 3.09851 0.00000 0.00000 -0.00001 -0.00001 3.09850 D16 3.09851 0.00000 0.00000 -0.00001 -0.00001 3.09850 D17 0.98068 0.00000 0.00000 -0.00001 -0.00001 0.98066 D18 -1.02899 0.00000 0.00000 -0.00004 -0.00004 -1.02903 D19 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17499 D20 2.99034 0.00000 0.00000 0.00001 0.00001 2.99036 D21 0.98068 0.00000 0.00000 -0.00001 -0.00001 0.98066 D22 -0.94282 0.00000 0.00000 -0.00002 -0.00002 -0.94284 D23 -3.09851 0.00000 0.00000 0.00001 0.00001 -3.09850 D24 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17500 D25 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17500 D26 -0.98067 0.00000 0.00000 0.00001 0.00001 -0.98066 D27 -2.99034 0.00000 0.00000 -0.00002 -0.00002 -2.99036 D28 -3.09851 0.00000 0.00000 0.00001 0.00001 -3.09850 D29 1.02899 0.00000 0.00000 0.00004 0.00004 1.02903 D30 -0.98067 0.00000 0.00000 0.00001 0.00001 -0.98066 D31 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D32 0.39509 0.00000 0.00000 -0.00007 -0.00007 0.39502 D33 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D34 1.13674 0.00000 0.00000 0.00005 0.00005 1.13679 D35 3.09885 0.00000 0.00000 0.00001 0.00001 3.09887 D36 -0.72452 0.00000 0.00000 0.00007 0.00007 -0.72445 D37 1.56702 0.00000 0.00000 0.00004 0.00004 1.56706 D38 -2.85490 0.00000 0.00000 0.00002 0.00002 -2.85489 D39 -0.39509 0.00000 0.00000 0.00007 0.00007 -0.39502 D40 -1.13674 0.00000 0.00000 -0.00005 -0.00005 -1.13679 D41 0.72452 0.00000 0.00000 -0.00007 -0.00007 0.72445 D42 -3.09885 0.00000 0.00000 -0.00001 -0.00001 -3.09887 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000086 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-4.607040D-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) 1.4076 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4076 -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(3,14) 1.9667 -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(6,11) 1.9667 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4076 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4076 -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) 117.64 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.64 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9256 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2454 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9632 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6673 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4722 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3953 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.7587 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9632 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2454 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6673 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4722 -DE/DX = 0.0 ! ! A14 A(7,6,11) 97.7587 -DE/DX = 0.0 ! ! A15 A(8,6,11) 102.3953 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.64 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.64 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9256 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6673 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3953 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7587 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2454 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9632 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4722 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6673 -DE/DX = 0.0 ! ! A26 A(3,14,15) 97.7587 -DE/DX = 0.0 ! ! A27 A(3,14,16) 102.3953 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9632 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2454 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4722 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -22.6369 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.574 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 89.7837 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.5513 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 41.5116 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -65.1306 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 163.574 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 22.6369 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -89.7838 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -41.5117 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.5513 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 65.1306 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.0198 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -67.3231 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.5315 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.5315 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.1886 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -58.9569 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -67.3231 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 171.334 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.1886 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.0197 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.5314 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 67.3232 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 67.3232 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.1885 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -171.3339 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.5314 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 58.9569 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.1885 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -89.7838 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.6369 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.574 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 65.1305 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.5512 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.5117 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 89.7837 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -163.574 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -22.6369 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -65.1306 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 41.5117 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.5513 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145118 0.703767 0.006485 2 1 0 -0.529426 0.703622 -1.014098 3 6 0 0.333105 -0.514613 0.524346 4 1 0 -0.024440 -1.441443 0.075950 5 1 0 0.460684 -0.596058 1.602383 6 6 0 0.332215 1.922501 0.524335 7 1 0 0.459734 2.004048 1.602372 8 1 0 -0.026007 2.849065 0.075931 9 6 0 2.714245 0.704813 0.548834 10 1 0 3.098552 0.704957 1.569418 11 6 0 2.236021 1.923194 0.030975 12 1 0 2.593566 2.850024 0.479371 13 1 0 2.108442 2.004639 -1.047062 14 6 0 2.236911 -0.513920 0.030984 15 1 0 2.109392 -0.595466 -1.047053 16 1 0 2.595133 -1.440485 0.479387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090542 0.000000 3 C 1.407596 2.143564 0.000000 4 H 2.149724 2.458560 1.089913 0.000000 5 H 2.145561 3.084714 1.088611 1.811083 0.000000 6 C 1.407597 2.143564 2.437115 3.412385 2.742595 7 H 2.145561 3.084713 2.742595 3.799447 2.600105 8 H 2.149724 2.458561 3.412385 4.290508 3.799447 9 C 2.910344 3.600577 2.675337 3.511471 2.807270 10 H 3.600578 4.453850 3.198004 4.073152 2.941441 11 C 2.675337 3.198004 3.131679 4.053701 3.459447 12 H 3.511471 4.073152 4.053701 5.043153 4.205451 13 H 2.807270 2.941442 3.459448 4.205452 4.061809 14 C 2.675337 3.198004 1.966694 2.444592 2.372978 15 H 2.807270 2.941441 2.372978 2.555396 3.120536 16 H 3.511471 4.073151 2.444592 2.650458 2.555396 6 7 8 9 10 6 C 0.000000 7 H 1.088611 0.000000 8 H 1.089913 1.811083 0.000000 9 C 2.675337 2.807271 3.511471 0.000000 10 H 3.198005 2.941442 4.073152 1.090542 0.000000 11 C 1.966694 2.372977 2.444592 1.407597 2.143564 12 H 2.444592 2.555395 2.650458 2.149724 2.458561 13 H 2.372977 3.120536 2.555395 2.145561 3.084714 14 C 3.131679 3.459448 4.053701 1.407596 2.143564 15 H 3.459447 4.061809 4.205451 2.145561 3.084714 16 H 4.053701 4.205452 5.043153 2.149724 2.458560 11 12 13 14 15 11 C 0.000000 12 H 1.089913 0.000000 13 H 1.088611 1.811083 0.000000 14 C 2.437115 3.412385 2.742595 0.000000 15 H 2.742595 3.799447 2.600106 1.088611 0.000000 16 H 3.412385 4.290508 3.799447 1.089913 1.811083 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 1.431780 0.000000 -0.259865 2 1 0 1.824143 0.000001 -1.277378 3 6 0 0.949924 1.218557 0.254198 4 1 0 1.311340 2.145255 -0.191359 5 1 0 0.813856 1.300053 1.331193 6 6 0 0.949924 -1.218557 0.254197 7 1 0 0.813857 -1.300053 1.331192 8 1 0 1.311341 -2.145254 -0.191360 9 6 0 -1.431781 0.000000 0.259865 10 1 0 -1.824144 0.000000 1.277378 11 6 0 -0.949923 -1.218558 -0.254197 12 1 0 -1.311340 -2.145254 0.191361 13 1 0 -0.813857 -1.300053 -1.331192 14 6 0 -0.949924 1.218557 -0.254198 15 1 0 -0.813857 1.300052 -1.331193 16 1 0 -1.311341 2.145254 0.191359 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153659 4.0715306 2.4594881 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18657 -10.18657 -10.18655 -10.18655 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80658 -0.74813 -0.69947 -0.62953 Alpha occ. eigenvalues -- -0.55623 -0.54151 -0.46974 -0.44889 -0.43222 Alpha occ. eigenvalues -- -0.40021 -0.37175 -0.36428 -0.35742 -0.34733 Alpha occ. eigenvalues -- -0.33444 -0.26430 -0.19343 Alpha virt. eigenvalues -- -0.01138 0.06377 0.10946 0.11175 0.13035 Alpha virt. eigenvalues -- 0.14659 0.15209 0.15428 0.18920 0.19154 Alpha virt. eigenvalues -- 0.19790 0.19915 0.22332 0.30412 0.31675 Alpha virt. eigenvalues -- 0.35224 0.35270 0.50258 0.51140 0.51632 Alpha virt. eigenvalues -- 0.52416 0.57506 0.57631 0.60941 0.62537 Alpha virt. eigenvalues -- 0.63423 0.64901 0.66894 0.74353 0.74757 Alpha virt. eigenvalues -- 0.79543 0.80628 0.81021 0.83898 0.85952 Alpha virt. eigenvalues -- 0.86118 0.87830 0.90601 0.93800 0.94160 Alpha virt. eigenvalues -- 0.94218 0.96052 0.97657 1.04779 1.16471 Alpha virt. eigenvalues -- 1.17998 1.22286 1.24523 1.37557 1.39600 Alpha virt. eigenvalues -- 1.40522 1.52899 1.56390 1.58507 1.71469 Alpha virt. eigenvalues -- 1.73394 1.74581 1.80049 1.80942 1.89197 Alpha virt. eigenvalues -- 1.95298 2.01556 2.04000 2.08536 2.08579 Alpha virt. eigenvalues -- 2.09192 2.24205 2.24515 2.26444 2.27471 Alpha virt. eigenvalues -- 2.28742 2.29564 2.31023 2.47270 2.51633 Alpha virt. eigenvalues -- 2.58656 2.59416 2.76199 2.79148 2.81288 Alpha virt. eigenvalues -- 2.84670 4.14444 4.25278 4.26649 4.42194 Alpha virt. eigenvalues -- 4.42287 4.50725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832003 0.377864 0.552735 -0.028106 -0.033073 0.552735 2 H 0.377864 0.616895 -0.053261 -0.007270 0.005616 -0.053261 3 C 0.552735 -0.053261 5.092119 0.359541 0.375414 -0.047645 4 H -0.028106 -0.007270 0.359541 0.577452 -0.041733 0.005481 5 H -0.033073 0.005616 0.375414 -0.041733 0.575646 -0.008042 6 C 0.552735 -0.053261 -0.047645 0.005481 -0.008042 5.092119 7 H -0.033073 0.005616 -0.008042 -0.000122 0.004802 0.375414 8 H -0.028106 -0.007270 0.005481 -0.000204 -0.000122 0.359541 9 C -0.055243 -0.000547 -0.040094 0.002177 -0.007680 -0.040094 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001523 -0.001121 11 C -0.040094 -0.001121 -0.021664 0.000565 -0.000150 0.148981 12 H 0.002177 -0.000048 0.000565 -0.000002 -0.000044 -0.009421 13 H -0.007680 0.001523 -0.000150 -0.000044 0.000066 -0.023464 14 C -0.040094 -0.001121 0.148981 -0.009421 -0.023464 -0.021664 15 H -0.007680 0.001523 -0.023464 -0.002095 0.002416 -0.000150 16 H 0.002177 -0.000048 -0.009421 -0.000788 -0.002095 0.000565 7 8 9 10 11 12 1 C -0.033073 -0.028106 -0.055243 -0.000547 -0.040094 0.002177 2 H 0.005616 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008042 0.005481 -0.040094 -0.001121 -0.021664 0.000565 4 H -0.000122 -0.000204 0.002177 -0.000048 0.000565 -0.000002 5 H 0.004802 -0.000122 -0.007680 0.001523 -0.000150 -0.000044 6 C 0.375414 0.359541 -0.040094 -0.001121 0.148981 -0.009421 7 H 0.575646 -0.041733 -0.007680 0.001523 -0.023464 -0.002095 8 H -0.041733 0.577452 0.002177 -0.000048 -0.009421 -0.000788 9 C -0.007680 0.002177 4.832004 0.377864 0.552735 -0.028106 10 H 0.001523 -0.000048 0.377864 0.616896 -0.053261 -0.007270 11 C -0.023464 -0.009421 0.552735 -0.053261 5.092119 0.359541 12 H -0.002095 -0.000788 -0.028106 -0.007270 0.359541 0.577452 13 H 0.002416 -0.002095 -0.033073 0.005616 0.375414 -0.041733 14 C -0.000150 0.000565 0.552735 -0.053261 -0.047645 0.005481 15 H 0.000066 -0.000044 -0.033073 0.005616 -0.008042 -0.000122 16 H -0.000044 -0.000002 -0.028106 -0.007270 0.005481 -0.000204 13 14 15 16 1 C -0.007680 -0.040094 -0.007680 0.002177 2 H 0.001523 -0.001121 0.001523 -0.000048 3 C -0.000150 0.148981 -0.023464 -0.009421 4 H -0.000044 -0.009421 -0.002095 -0.000788 5 H 0.000066 -0.023464 0.002416 -0.002095 6 C -0.023464 -0.021664 -0.000150 0.000565 7 H 0.002416 -0.000150 0.000066 -0.000044 8 H -0.002095 0.000565 -0.000044 -0.000002 9 C -0.033073 0.552735 -0.033073 -0.028106 10 H 0.005616 -0.053261 0.005616 -0.007270 11 C 0.375414 -0.047645 -0.008042 0.005481 12 H -0.041733 0.005481 -0.000122 -0.000204 13 H 0.575646 -0.008042 0.004802 -0.000122 14 C -0.008042 5.092119 0.375414 0.359541 15 H 0.004802 0.375414 0.575646 -0.041733 16 H -0.000122 0.359541 -0.041733 0.577452 Mulliken charges: 1 1 C -0.045998 2 H 0.114881 3 C -0.329975 4 H 0.144616 5 H 0.150918 6 C -0.329975 7 H 0.150918 8 H 0.144616 9 C -0.045998 10 H 0.114881 11 C -0.329975 12 H 0.144616 13 H 0.150918 14 C -0.329975 15 H 0.150918 16 H 0.144616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068884 3 C -0.034442 6 C -0.034442 9 C 0.068883 11 C -0.034442 14 C -0.034442 Electronic spatial extent (au): = 571.0174 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= -42.3971 YY= -35.5147 ZZ= -36.3868 XY= 0.0000 XZ= -1.6724 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2976 YY= 2.5849 ZZ= 1.7127 XY= 0.0000 XZ= -1.6724 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= -385.9705 YYYY= -319.8211 ZZZZ= -91.2779 XXXY= 0.0000 XXXZ= -10.2197 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4167 ZZZY= 0.0000 XXYY= -111.4126 XXZZ= -73.1040 YYZZ= -70.6225 XXYZ= 0.0000 YYXZ= -3.3112 ZZXY= 0.0000 N-N= 2.306365118434D+02 E-N=-1.003407775995D+03 KE= 2.321954795574D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RB3LYP|6-31G(d)|C6H10|MM5713|24-Jan -2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty integral=grid=ultrafine||Title Card Required||0,1|C,-0.1451182975,0 .7037669195,0.006485097|H,-0.5294257788,0.7036221307,-1.0140979349|C,0 .3331047726,-0.5146134547,0.5243455952|H,-0.0244401705,-1.4414429544,0 .0759496527|H,0.460684258,-0.5960577058,1.6023829184|C,0.3322146904,1. 9225008982,0.5243351463|H,0.4597339889,2.0040475169,1.602371841|H,-0.0 260068739,2.8490651973,0.0759312505|C,2.7142447302,0.7048134134,0.5488 344741|H,3.0985523665,0.7049574827,1.5694175086|C,2.2360212353,1.92319 43341,0.0309748894|H,2.5935658654,2.8500236083,0.4793714926|H,2.108442 3884,2.0046392611,-1.0470624545|C,2.236911389,-0.5139201373,0.03098391 14|H,2.1093915195,-0.5954661684,-1.047052775|H,2.5951334265,-1.4404845 514,0.4793872374||Version=EM64W-G09RevD.01|State=1-A|HF=-234.556931|RM SD=6.664e-009|RMSF=1.340e-005|Dipole=-0.0000006,0.,0.|Quadrupole=-3.21 45243,1.9217787,1.2927455,-0.0018714,1.2079066,0.0004386|PG=C01 [X(C6H 10)]||@ Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 4 minutes 16.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 24 13:35:58 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=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_g_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1451182975,0.7037669195,0.006485097 H,0,-0.5294257788,0.7036221307,-1.0140979349 C,0,0.3331047726,-0.5146134547,0.5243455952 H,0,-0.0244401705,-1.4414429544,0.0759496527 H,0,0.460684258,-0.5960577058,1.6023829184 C,0,0.3322146904,1.9225008982,0.5243351463 H,0,0.4597339889,2.0040475169,1.602371841 H,0,-0.0260068739,2.8490651973,0.0759312505 C,0,2.7142447302,0.7048134134,0.5488344741 H,0,3.0985523665,0.7049574827,1.5694175086 C,0,2.2360212353,1.9231943341,0.0309748894 H,0,2.5935658654,2.8500236083,0.4793714926 H,0,2.1084423884,2.0046392611,-1.0470624545 C,0,2.236911389,-0.5139201373,0.0309839114 H,0,2.1093915195,-0.5954661684,-1.047052775 H,0,2.5951334265,-1.4404845514,0.4793872374 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) 1.4076 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4076 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(3,14) 1.9667 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(6,11) 1.9667 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4076 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4076 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) 117.64 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.64 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9256 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2454 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9632 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 103.6673 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.4722 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 102.3953 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 97.7587 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 117.9632 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.2454 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 103.6673 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4722 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 97.7587 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 102.3953 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.64 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.64 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9256 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 103.6673 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 102.3953 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 97.7587 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.2454 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 117.9632 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.4722 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 103.6673 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 97.7587 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 102.3953 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 117.9632 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.2454 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4722 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -22.6369 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -163.574 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 89.7837 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.5513 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 41.5116 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -65.1306 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 163.574 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 22.6369 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -89.7838 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -41.5117 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.5513 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 65.1306 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.0198 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -67.3231 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 177.5315 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.5315 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 56.1886 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -58.9569 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -67.3231 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 171.334 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 56.1886 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.0197 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.5314 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 67.3232 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 67.3232 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -56.1885 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -171.3339 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -177.5314 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 58.9569 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -56.1885 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -89.7838 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 22.6369 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 163.574 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 65.1305 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.5512 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -41.5117 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 89.7837 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -163.574 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -22.6369 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -65.1306 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 41.5117 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.5513 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145118 0.703767 0.006485 2 1 0 -0.529426 0.703622 -1.014098 3 6 0 0.333105 -0.514613 0.524346 4 1 0 -0.024440 -1.441443 0.075950 5 1 0 0.460684 -0.596058 1.602383 6 6 0 0.332215 1.922501 0.524335 7 1 0 0.459734 2.004048 1.602372 8 1 0 -0.026007 2.849065 0.075931 9 6 0 2.714245 0.704813 0.548834 10 1 0 3.098552 0.704957 1.569418 11 6 0 2.236021 1.923194 0.030975 12 1 0 2.593566 2.850024 0.479371 13 1 0 2.108442 2.004639 -1.047062 14 6 0 2.236911 -0.513920 0.030984 15 1 0 2.109392 -0.595466 -1.047053 16 1 0 2.595133 -1.440485 0.479387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090542 0.000000 3 C 1.407596 2.143564 0.000000 4 H 2.149724 2.458560 1.089913 0.000000 5 H 2.145561 3.084714 1.088611 1.811083 0.000000 6 C 1.407597 2.143564 2.437115 3.412385 2.742595 7 H 2.145561 3.084713 2.742595 3.799447 2.600105 8 H 2.149724 2.458561 3.412385 4.290508 3.799447 9 C 2.910344 3.600577 2.675337 3.511471 2.807270 10 H 3.600578 4.453850 3.198004 4.073152 2.941441 11 C 2.675337 3.198004 3.131679 4.053701 3.459447 12 H 3.511471 4.073152 4.053701 5.043153 4.205451 13 H 2.807270 2.941442 3.459448 4.205452 4.061809 14 C 2.675337 3.198004 1.966694 2.444592 2.372978 15 H 2.807270 2.941441 2.372978 2.555396 3.120536 16 H 3.511471 4.073151 2.444592 2.650458 2.555396 6 7 8 9 10 6 C 0.000000 7 H 1.088611 0.000000 8 H 1.089913 1.811083 0.000000 9 C 2.675337 2.807271 3.511471 0.000000 10 H 3.198005 2.941442 4.073152 1.090542 0.000000 11 C 1.966694 2.372977 2.444592 1.407597 2.143564 12 H 2.444592 2.555395 2.650458 2.149724 2.458561 13 H 2.372977 3.120536 2.555395 2.145561 3.084714 14 C 3.131679 3.459448 4.053701 1.407596 2.143564 15 H 3.459447 4.061809 4.205451 2.145561 3.084714 16 H 4.053701 4.205452 5.043153 2.149724 2.458560 11 12 13 14 15 11 C 0.000000 12 H 1.089913 0.000000 13 H 1.088611 1.811083 0.000000 14 C 2.437115 3.412385 2.742595 0.000000 15 H 2.742595 3.799447 2.600106 1.088611 0.000000 16 H 3.412385 4.290508 3.799447 1.089913 1.811083 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 1.431780 0.000000 -0.259865 2 1 0 1.824143 0.000001 -1.277378 3 6 0 0.949924 1.218557 0.254198 4 1 0 1.311340 2.145255 -0.191359 5 1 0 0.813856 1.300053 1.331193 6 6 0 0.949924 -1.218557 0.254197 7 1 0 0.813857 -1.300053 1.331192 8 1 0 1.311341 -2.145254 -0.191360 9 6 0 -1.431781 0.000000 0.259865 10 1 0 -1.824144 0.000000 1.277378 11 6 0 -0.949923 -1.218558 -0.254197 12 1 0 -1.311340 -2.145254 0.191361 13 1 0 -0.813857 -1.300053 -1.331192 14 6 0 -0.949924 1.218557 -0.254198 15 1 0 -0.813857 1.300052 -1.331193 16 1 0 -1.311341 2.145254 0.191359 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153659 4.0715306 2.4594881 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 230.6365118434 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_g_B3LYP.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=19629291. 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) = -234.556931037 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. 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 8.88D+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= 2.05D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-01 7.19D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-04 2.62D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 7.11D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.02D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.50D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-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 -- -10.18657 -10.18657 -10.18655 -10.18655 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80658 -0.74813 -0.69947 -0.62953 Alpha occ. eigenvalues -- -0.55623 -0.54151 -0.46974 -0.44889 -0.43222 Alpha occ. eigenvalues -- -0.40021 -0.37175 -0.36428 -0.35742 -0.34733 Alpha occ. eigenvalues -- -0.33444 -0.26430 -0.19343 Alpha virt. eigenvalues -- -0.01138 0.06377 0.10946 0.11175 0.13035 Alpha virt. eigenvalues -- 0.14659 0.15209 0.15428 0.18920 0.19154 Alpha virt. eigenvalues -- 0.19790 0.19915 0.22332 0.30412 0.31675 Alpha virt. eigenvalues -- 0.35224 0.35270 0.50258 0.51140 0.51632 Alpha virt. eigenvalues -- 0.52416 0.57506 0.57631 0.60941 0.62537 Alpha virt. eigenvalues -- 0.63423 0.64901 0.66894 0.74353 0.74757 Alpha virt. eigenvalues -- 0.79543 0.80628 0.81021 0.83898 0.85952 Alpha virt. eigenvalues -- 0.86118 0.87830 0.90601 0.93800 0.94160 Alpha virt. eigenvalues -- 0.94218 0.96052 0.97657 1.04779 1.16471 Alpha virt. eigenvalues -- 1.17998 1.22286 1.24523 1.37557 1.39600 Alpha virt. eigenvalues -- 1.40522 1.52899 1.56390 1.58507 1.71469 Alpha virt. eigenvalues -- 1.73394 1.74581 1.80049 1.80942 1.89197 Alpha virt. eigenvalues -- 1.95298 2.01556 2.04000 2.08536 2.08579 Alpha virt. eigenvalues -- 2.09192 2.24205 2.24515 2.26444 2.27471 Alpha virt. eigenvalues -- 2.28742 2.29564 2.31023 2.47270 2.51633 Alpha virt. eigenvalues -- 2.58656 2.59416 2.76199 2.79148 2.81288 Alpha virt. eigenvalues -- 2.84670 4.14444 4.25278 4.26649 4.42194 Alpha virt. eigenvalues -- 4.42287 4.50725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832003 0.377864 0.552735 -0.028106 -0.033073 0.552735 2 H 0.377864 0.616895 -0.053261 -0.007270 0.005616 -0.053261 3 C 0.552735 -0.053261 5.092119 0.359541 0.375414 -0.047645 4 H -0.028106 -0.007270 0.359541 0.577452 -0.041733 0.005481 5 H -0.033073 0.005616 0.375414 -0.041733 0.575646 -0.008042 6 C 0.552735 -0.053261 -0.047645 0.005481 -0.008042 5.092119 7 H -0.033073 0.005616 -0.008042 -0.000122 0.004802 0.375414 8 H -0.028106 -0.007270 0.005481 -0.000204 -0.000122 0.359541 9 C -0.055243 -0.000547 -0.040094 0.002177 -0.007680 -0.040094 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001523 -0.001121 11 C -0.040094 -0.001121 -0.021664 0.000565 -0.000150 0.148981 12 H 0.002177 -0.000048 0.000565 -0.000002 -0.000044 -0.009421 13 H -0.007680 0.001523 -0.000150 -0.000044 0.000066 -0.023464 14 C -0.040094 -0.001121 0.148981 -0.009421 -0.023464 -0.021664 15 H -0.007680 0.001523 -0.023464 -0.002095 0.002416 -0.000150 16 H 0.002177 -0.000048 -0.009421 -0.000788 -0.002095 0.000565 7 8 9 10 11 12 1 C -0.033073 -0.028106 -0.055243 -0.000547 -0.040094 0.002177 2 H 0.005616 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008042 0.005481 -0.040094 -0.001121 -0.021664 0.000565 4 H -0.000122 -0.000204 0.002177 -0.000048 0.000565 -0.000002 5 H 0.004802 -0.000122 -0.007680 0.001523 -0.000150 -0.000044 6 C 0.375414 0.359541 -0.040094 -0.001121 0.148981 -0.009421 7 H 0.575646 -0.041733 -0.007680 0.001523 -0.023464 -0.002095 8 H -0.041733 0.577452 0.002177 -0.000048 -0.009421 -0.000788 9 C -0.007680 0.002177 4.832003 0.377864 0.552735 -0.028106 10 H 0.001523 -0.000048 0.377864 0.616896 -0.053261 -0.007270 11 C -0.023464 -0.009421 0.552735 -0.053261 5.092119 0.359541 12 H -0.002095 -0.000788 -0.028106 -0.007270 0.359541 0.577452 13 H 0.002416 -0.002095 -0.033073 0.005616 0.375414 -0.041733 14 C -0.000150 0.000565 0.552735 -0.053261 -0.047645 0.005481 15 H 0.000066 -0.000044 -0.033073 0.005616 -0.008042 -0.000122 16 H -0.000044 -0.000002 -0.028106 -0.007270 0.005481 -0.000204 13 14 15 16 1 C -0.007680 -0.040094 -0.007680 0.002177 2 H 0.001523 -0.001121 0.001523 -0.000048 3 C -0.000150 0.148981 -0.023464 -0.009421 4 H -0.000044 -0.009421 -0.002095 -0.000788 5 H 0.000066 -0.023464 0.002416 -0.002095 6 C -0.023464 -0.021664 -0.000150 0.000565 7 H 0.002416 -0.000150 0.000066 -0.000044 8 H -0.002095 0.000565 -0.000044 -0.000002 9 C -0.033073 0.552735 -0.033073 -0.028106 10 H 0.005616 -0.053261 0.005616 -0.007270 11 C 0.375414 -0.047645 -0.008042 0.005481 12 H -0.041733 0.005481 -0.000122 -0.000204 13 H 0.575646 -0.008042 0.004802 -0.000122 14 C -0.008042 5.092119 0.375414 0.359541 15 H 0.004802 0.375414 0.575646 -0.041733 16 H -0.000122 0.359541 -0.041733 0.577452 Mulliken charges: 1 1 C -0.045998 2 H 0.114881 3 C -0.329975 4 H 0.144616 5 H 0.150918 6 C -0.329975 7 H 0.150918 8 H 0.144616 9 C -0.045998 10 H 0.114881 11 C -0.329975 12 H 0.144616 13 H 0.150918 14 C -0.329975 15 H 0.150918 16 H 0.144616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068883 3 C -0.034442 6 C -0.034442 9 C 0.068883 11 C -0.034442 14 C -0.034442 APT charges: 1 1 C -0.199983 2 H 0.009315 3 C 0.126481 4 H -0.001811 5 H -0.029336 6 C 0.126481 7 H -0.029336 8 H -0.001811 9 C -0.199983 10 H 0.009314 11 C 0.126481 12 H -0.001811 13 H -0.029336 14 C 0.126482 15 H -0.029337 16 H -0.001811 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190668 3 C 0.095334 6 C 0.095334 9 C -0.190668 11 C 0.095334 14 C 0.095334 Electronic spatial extent (au): = 571.0174 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= -42.3971 YY= -35.5147 ZZ= -36.3868 XY= 0.0000 XZ= -1.6724 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2976 YY= 2.5849 ZZ= 1.7127 XY= 0.0000 XZ= -1.6724 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= -385.9705 YYYY= -319.8211 ZZZZ= -91.2779 XXXY= 0.0000 XXXZ= -10.2197 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4167 ZZZY= 0.0000 XXYY= -111.4126 XXZZ= -73.1040 YYZZ= -70.6225 XXYZ= 0.0000 YYXZ= -3.3112 ZZXY= 0.0000 N-N= 2.306365118434D+02 E-N=-1.003407776108D+03 KE= 2.321954795800D+02 Exact polarizability: 72.899 0.000 75.881 -6.025 0.000 53.220 Approx polarizability: 136.798 0.000 119.499 -14.540 0.000 78.957 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 --- -569.3085 -0.0007 -0.0006 0.0003 4.1792 11.2765 Low frequencies --- 13.4296 195.9247 262.6117 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.6116503 1.9339173 0.4009300 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 -- -569.3085 195.9247 262.6110 Red. masses -- 10.4825 2.1498 7.9846 Frc consts -- 2.0018 0.0486 0.3244 IR Inten -- 0.0849 0.8715 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 0.15 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 0.04 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 0.04 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 -0.15 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 -0.04 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 -0.04 4 5 6 A A A Frequencies -- 372.8037 387.6425 439.2928 Red. masses -- 1.9660 4.3098 1.7849 Frc consts -- 0.1610 0.3816 0.2029 IR Inten -- 3.4678 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 0.34 0.00 0.25 0.00 0.11 0.00 0.15 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 0.27 -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 -0.27 -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 0.34 0.00 0.25 0.00 -0.11 0.00 -0.15 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 0.27 -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 -0.27 -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 -- 488.7478 516.0931 781.1011 Red. masses -- 1.5417 2.7716 1.3907 Frc consts -- 0.2170 0.4349 0.4999 IR Inten -- 1.4018 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 0.09 0.58 0.00 0.12 0.47 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 0.02 0.16 5 1 -0.20 -0.25 -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 0.25 -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 -0.02 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 0.09 -0.58 0.00 -0.12 -0.47 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 -0.02 -0.16 13 1 -0.20 -0.25 -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 0.25 -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 0.02 -0.16 10 11 12 A A A Frequencies -- 791.2771 829.0625 884.0819 Red. masses -- 1.7370 1.1711 1.1203 Frc consts -- 0.6408 0.4743 0.5159 IR Inten -- 168.5343 0.0000 30.1647 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 0.07 0.00 0.00 0.17 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 -0.07 0.00 0.00 0.17 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 -- 940.8981 988.9356 989.7994 Red. masses -- 1.2564 1.6924 1.1751 Frc consts -- 0.6553 0.9752 0.6783 IR Inten -- 1.0596 0.0000 18.9822 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 0.32 0.00 0.16 0.43 0.00 0.14 3 6 -0.01 0.00 0.07 0.02 -0.10 0.03 -0.01 -0.04 0.03 4 1 0.19 -0.19 -0.16 -0.25 -0.15 -0.27 -0.19 -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 0.02 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 -0.19 -0.19 0.16 -0.25 0.15 -0.27 -0.19 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 -0.32 0.00 -0.16 0.43 0.00 0.14 11 6 -0.01 0.00 0.07 -0.02 0.10 -0.03 -0.01 -0.04 0.03 12 1 0.19 -0.19 -0.16 0.25 0.15 0.27 -0.19 -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 -0.02 -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 -0.19 -0.19 0.16 0.25 -0.15 0.27 -0.19 0.07 -0.18 16 17 18 A A A Frequencies -- 1001.5308 1036.5877 1053.6396 Red. masses -- 1.0381 1.6607 1.2768 Frc consts -- 0.6135 1.0513 0.8351 IR Inten -- 0.0000 0.2614 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 0.28 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 -0.08 -0.33 0.30 0.12 -0.38 0.24 0.05 5 1 -0.24 0.23 -0.03 -0.07 -0.04 0.02 -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 -0.07 0.04 0.02 -0.19 0.01 -0.02 8 1 -0.26 -0.16 0.08 -0.33 -0.30 0.12 -0.38 -0.24 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 -0.28 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 0.08 -0.33 0.30 0.12 0.38 -0.24 -0.05 13 1 0.24 -0.23 0.03 -0.07 -0.04 0.02 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 -0.07 0.04 0.02 0.19 -0.01 0.02 16 1 0.26 0.16 -0.08 -0.33 -0.30 0.12 0.38 0.24 -0.05 19 20 21 A A A Frequencies -- 1055.9725 1127.5047 1127.8255 Red. masses -- 1.0476 1.2301 1.2075 Frc consts -- 0.6882 0.9213 0.9050 IR Inten -- 1.5430 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 0.08 -0.04 -0.01 5 1 -0.40 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 0.40 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 0.08 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 -0.08 0.04 0.01 13 1 -0.40 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 0.40 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 -0.08 -0.04 0.01 22 23 24 A A A Frequencies -- 1160.0844 1259.5241 1271.6726 Red. masses -- 1.3772 1.4138 1.8658 Frc consts -- 1.0920 1.3215 1.7778 IR Inten -- 0.5210 1.4957 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 -0.07 -0.03 -0.13 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 -0.07 0.03 -0.13 -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 -0.07 -0.03 0.13 -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 -0.07 0.03 0.13 0.08 -0.03 25 26 27 A A A Frequencies -- 1296.7231 1301.5665 1439.4389 Red. masses -- 1.2903 2.0195 1.4151 Frc consts -- 1.2783 2.0157 1.7276 IR Inten -- 0.0000 1.6796 0.5764 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 -0.61 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 0.07 -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 -0.07 -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 0.61 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 0.07 -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 -0.07 -0.04 -0.10 -0.20 0.24 28 29 30 A A A Frequencies -- 1472.9620 1549.9100 1550.8852 Red. masses -- 1.2319 1.2584 1.2355 Frc consts -- 1.5748 1.7811 1.7509 IR Inten -- 0.0000 7.3429 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 -0.03 -0.01 0.06 0.03 4 1 -0.06 0.19 0.30 -0.07 0.15 0.32 0.05 -0.15 -0.33 5 1 0.10 0.26 -0.01 0.09 0.32 -0.05 -0.09 -0.32 0.05 6 6 0.01 0.00 0.02 0.01 0.06 -0.03 -0.01 -0.06 0.03 7 1 -0.10 0.26 0.01 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 -0.03 0.01 -0.06 -0.03 12 1 0.06 -0.19 -0.30 -0.07 0.15 0.32 -0.05 0.15 0.33 13 1 -0.10 -0.26 0.01 0.09 0.32 -0.05 0.09 0.32 -0.05 14 6 -0.01 0.00 -0.02 0.01 0.06 -0.03 0.01 0.06 -0.03 15 1 0.10 -0.26 -0.01 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 -- 1556.6124 1609.3500 3127.1811 Red. masses -- 1.6034 2.9031 1.0584 Frc consts -- 2.2891 4.4301 6.0984 IR Inten -- 0.0016 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 -0.21 0.00 0.00 0.32 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 0.34 -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 0.34 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 -0.21 0.00 0.00 -0.32 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 0.34 -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 0.34 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 -- 3128.1288 3131.4031 3131.8524 Red. masses -- 1.0587 1.0574 1.0604 Frc consts -- 6.1037 6.1087 6.1283 IR Inten -- 25.3240 53.0084 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 0.29 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 -0.29 -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 -0.29 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 -0.29 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 -0.29 -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 -0.29 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 -- 3142.6816 3143.9549 3195.4568 Red. masses -- 1.0884 1.0858 1.1148 Frc consts -- 6.3335 6.3234 6.7067 IR Inten -- 21.8139 0.0000 11.1933 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 -0.04 0.02 -0.03 -0.08 0.04 0.12 0.30 -0.14 5 1 0.03 -0.01 -0.19 0.03 -0.02 -0.23 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 -0.23 -0.05 -0.03 0.34 8 1 -0.01 0.04 0.02 -0.03 0.08 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 -0.04 0.02 0.03 0.08 -0.04 0.12 0.30 -0.14 13 1 0.03 -0.01 -0.19 -0.03 0.02 0.23 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 0.23 -0.05 -0.03 0.34 16 1 -0.01 0.04 0.02 0.03 -0.08 -0.04 -0.12 0.30 0.14 40 41 42 A A A Frequencies -- 3198.7571 3199.6252 3201.8150 Red. masses -- 1.1143 1.1139 1.1120 Frc consts -- 6.7178 6.7186 6.7165 IR Inten -- 0.0000 0.0000 62.0964 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 0.36 -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 -0.36 -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 -0.36 -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 0.36 -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 -- 399.68881 443.25866 733.78734 X 0.99990 0.00000 -0.01411 Y 0.00000 1.00000 0.00000 Z 0.01411 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21670 0.19540 0.11804 Rotational constants (GHZ): 4.51537 4.07153 2.45949 1 imaginary frequencies ignored. Zero-point vibrational energy 372881.5 (Joules/Mol) 89.12081 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 281.89 377.84 536.38 557.73 632.04 (Kelvin) 703.20 742.54 1123.83 1138.47 1192.83 1272.00 1353.74 1422.86 1424.10 1440.98 1491.42 1515.95 1519.31 1622.23 1622.69 1669.10 1812.17 1829.65 1865.69 1872.66 2071.03 2119.26 2229.97 2231.38 2239.62 2315.49 4499.31 4500.67 4505.38 4506.03 4521.61 4523.44 4597.54 4602.29 4603.54 4606.69 Zero-point correction= 0.142023 (Hartree/Particle) Thermal correction to Energy= 0.147951 Thermal correction to Enthalpy= 0.148896 Thermal correction to Gibbs Free Energy= 0.113130 Sum of electronic and zero-point Energies= -234.414908 Sum of electronic and thermal Energies= -234.408980 Sum of electronic and thermal Enthalpies= -234.408035 Sum of electronic and thermal Free Energies= -234.443801 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.841 23.290 75.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.366 Vibrational 91.064 17.329 9.779 Vibration 1 0.636 1.846 2.171 Vibration 2 0.670 1.741 1.644 Vibration 3 0.744 1.528 1.068 Vibration 4 0.756 1.497 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.845 1.275 0.687 Vibration 7 0.871 1.214 0.619 Q Log10(Q) Ln(Q) Total Bot 0.919903D-52 -52.036258 -119.817911 Total V=0 0.194839D+14 13.289676 30.600609 Vib (Bot) 0.243851D-64 -64.612876 -148.776646 Vib (Bot) 1 0.101929D+01 0.008296 0.019102 Vib (Bot) 2 0.738664D+00 -0.131553 -0.302912 Vib (Bot) 3 0.487414D+00 -0.312102 -0.718641 Vib (Bot) 4 0.463916D+00 -0.333561 -0.768052 Vib (Bot) 5 0.393743D+00 -0.404787 -0.932057 Vib (Bot) 6 0.339617D+00 -0.469011 -1.079937 Vib (Bot) 7 0.313880D+00 -0.503236 -1.158744 Vib (V=0) 0.516484D+01 0.713057 1.641874 Vib (V=0) 1 0.163532D+01 0.213602 0.491836 Vib (V=0) 2 0.139198D+01 0.143632 0.330726 Vib (V=0) 3 0.119826D+01 0.078552 0.180874 Vib (V=0) 4 0.118207D+01 0.072643 0.167266 Vib (V=0) 5 0.113642D+01 0.055540 0.127885 Vib (V=0) 6 0.110443D+01 0.043140 0.099332 Vib (V=0) 7 0.109036D+01 0.037568 0.086505 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129069D+06 5.110821 11.768101 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018213 0.000000031 -0.000036221 2 1 0.000003508 0.000000004 0.000010751 3 6 0.000001723 -0.000029163 0.000017751 4 1 0.000002160 0.000006724 0.000000815 5 1 -0.000002630 0.000000492 -0.000007002 6 6 0.000001785 0.000029103 0.000017787 7 1 -0.000002637 -0.000000489 -0.000006981 8 1 0.000002132 -0.000006710 0.000000791 9 6 0.000018088 0.000000074 0.000036237 10 1 -0.000003521 0.000000005 -0.000010792 11 6 -0.000001725 0.000029023 -0.000017754 12 1 -0.000002129 -0.000006717 -0.000000805 13 1 0.000002631 -0.000000481 0.000006986 14 6 -0.000001613 -0.000029080 -0.000017753 15 1 0.000002612 0.000000482 0.000007004 16 1 -0.000002172 0.000006703 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036237 RMS 0.000013405 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025893 RMS 0.000006258 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 --- -0.04060 0.00463 0.00738 0.00934 0.01137 Eigenvalues --- 0.01541 0.02392 0.02546 0.03878 0.04041 Eigenvalues --- 0.04292 0.04575 0.05224 0.05369 0.05469 Eigenvalues --- 0.05721 0.05798 0.05827 0.06036 0.07169 Eigenvalues --- 0.07335 0.07571 0.08818 0.10552 0.11477 Eigenvalues --- 0.13857 0.15115 0.15280 0.34218 0.34784 Eigenvalues --- 0.34927 0.35038 0.35121 0.35210 0.35257 Eigenvalues --- 0.35511 0.35565 0.35667 0.35865 0.41648 Eigenvalues --- 0.45010 0.47019 Eigenvectors required to have negative eigenvalues: R6 R9 R11 R12 R3 1 -0.56569 0.56569 -0.11366 0.11366 -0.11366 R2 D11 D35 D4 D42 1 0.11366 -0.10804 -0.10804 -0.10804 -0.10804 Angle between quadratic step and forces= 64.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003278 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 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R2 2.65997 0.00003 0.00000 0.00005 0.00005 2.66002 R3 2.65997 0.00003 0.00000 0.00005 0.00005 2.66002 R4 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R5 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 R6 3.71651 0.00001 0.00000 0.00017 0.00017 3.71668 R7 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 R8 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R9 3.71651 0.00001 0.00000 0.00017 0.00017 3.71668 R10 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R11 2.65997 0.00003 0.00000 0.00005 0.00005 2.66002 R12 2.65997 0.00003 0.00000 0.00005 0.00005 2.66002 R13 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R14 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 R15 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 R16 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 A1 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A2 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A3 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A4 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A5 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A6 1.80934 0.00000 0.00000 -0.00003 -0.00003 1.80931 A7 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A8 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78712 A9 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A10 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A11 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A12 1.80934 0.00000 0.00000 -0.00003 -0.00003 1.80931 A13 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A14 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A15 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78712 A16 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A17 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A18 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A19 1.80934 0.00000 0.00000 -0.00003 -0.00003 1.80931 A20 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78712 A21 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A22 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A23 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A24 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A25 1.80934 0.00000 0.00000 -0.00003 -0.00003 1.80931 A26 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A27 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78712 A28 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A29 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A30 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 D1 -0.39509 0.00000 0.00000 0.00008 0.00008 -0.39501 D2 -2.85490 0.00000 0.00000 0.00002 0.00002 -2.85489 D3 1.56702 0.00000 0.00000 0.00004 0.00004 1.56706 D4 -3.09885 0.00000 0.00000 -0.00001 -0.00001 -3.09887 D5 0.72451 0.00000 0.00000 -0.00007 -0.00007 0.72444 D6 -1.13674 0.00000 0.00000 -0.00005 -0.00005 -1.13679 D7 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D8 0.39509 0.00000 0.00000 -0.00008 -0.00008 0.39501 D9 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D10 -0.72452 0.00000 0.00000 0.00007 0.00007 -0.72444 D11 3.09885 0.00000 0.00000 0.00002 0.00002 3.09887 D12 1.13674 0.00000 0.00000 0.00005 0.00005 1.13679 D13 0.94282 0.00000 0.00000 0.00002 0.00002 0.94284 D14 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17499 D15 3.09851 0.00000 0.00000 -0.00001 -0.00001 3.09850 D16 3.09851 0.00000 0.00000 -0.00001 -0.00001 3.09850 D17 0.98068 0.00000 0.00000 -0.00001 -0.00001 0.98067 D18 -1.02899 0.00000 0.00000 -0.00003 -0.00003 -1.02903 D19 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17499 D20 2.99034 0.00000 0.00000 0.00002 0.00002 2.99036 D21 0.98068 0.00000 0.00000 -0.00001 -0.00001 0.98067 D22 -0.94282 0.00000 0.00000 -0.00002 -0.00002 -0.94284 D23 -3.09851 0.00000 0.00000 0.00001 0.00001 -3.09850 D24 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17499 D25 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17499 D26 -0.98067 0.00000 0.00000 0.00001 0.00001 -0.98067 D27 -2.99034 0.00000 0.00000 -0.00002 -0.00002 -2.99036 D28 -3.09851 0.00000 0.00000 0.00001 0.00001 -3.09850 D29 1.02899 0.00000 0.00000 0.00003 0.00003 1.02903 D30 -0.98067 0.00000 0.00000 0.00001 0.00001 -0.98067 D31 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D32 0.39509 0.00000 0.00000 -0.00008 -0.00008 0.39501 D33 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D34 1.13674 0.00000 0.00000 0.00005 0.00005 1.13679 D35 3.09885 0.00000 0.00000 0.00002 0.00002 3.09887 D36 -0.72452 0.00000 0.00000 0.00007 0.00007 -0.72444 D37 1.56702 0.00000 0.00000 0.00004 0.00004 1.56706 D38 -2.85490 0.00000 0.00000 0.00002 0.00002 -2.85489 D39 -0.39509 0.00000 0.00000 0.00008 0.00008 -0.39501 D40 -1.13674 0.00000 0.00000 -0.00005 -0.00005 -1.13679 D41 0.72452 0.00000 0.00000 -0.00007 -0.00007 0.72444 D42 -3.09885 0.00000 0.00000 -0.00002 -0.00002 -3.09887 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000090 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-5.025405D-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) 1.4076 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4076 -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(3,14) 1.9667 -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(6,11) 1.9667 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4076 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4076 -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) 117.64 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.64 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9256 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2454 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9632 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6673 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4722 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3953 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.7587 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9632 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2454 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6673 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4722 -DE/DX = 0.0 ! ! A14 A(7,6,11) 97.7587 -DE/DX = 0.0 ! ! A15 A(8,6,11) 102.3953 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.64 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.64 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9256 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6673 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3953 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7587 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2454 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9632 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4722 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6673 -DE/DX = 0.0 ! ! A26 A(3,14,15) 97.7587 -DE/DX = 0.0 ! ! A27 A(3,14,16) 102.3953 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9632 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2454 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4722 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -22.6369 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.574 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 89.7837 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.5513 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 41.5116 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -65.1306 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 163.574 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 22.6369 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -89.7838 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -41.5117 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.5513 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 65.1306 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.0198 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -67.3231 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.5315 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.5315 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.1886 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -58.9569 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -67.3231 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 171.334 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.1886 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.0197 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.5314 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 67.3232 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 67.3232 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.1885 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -171.3339 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.5314 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 58.9569 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.1885 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -89.7838 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.6369 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.574 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 65.1305 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.5512 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.5117 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 89.7837 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -163.574 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -22.6369 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -65.1306 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 41.5117 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 24 13:38:58 2016.