Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4540. 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 14-Feb-2014 ****************************************** %chk=H:\3rdyearcomplab\DielsAlder\guessTS1_HESS.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.4476 -0.53454 H 0. 0.9126 -1.46119 H 0. 2.5176 -0.53454 C 0. 0.77 0.6391 H 0. 1.305 1.56575 C 0. -0.77 0.6391 H 0. -1.305 1.56574 C 0. -1.4476 -0.53454 H 0. -0.9126 -1.46119 H 0. -2.5176 -0.53454 C 1.8473 -0.62906 -1.34823 H 1.74814 -1.16959 -2.26633 H 1.93374 -1.15843 -0.42238 C 1.86342 0.72601 -1.35805 H 1.96258 1.26653 -0.43996 H 1.77698 1.25538 -2.2839 Add virtual bond connecting atoms C11 and H9 Dist= 3.54D+00. Add virtual bond connecting atoms H12 and H9 Dist= 3.67D+00. Add virtual bond connecting atoms H13 and C8 Dist= 3.70D+00. Add virtual bond connecting atoms C14 and H2 Dist= 3.54D+00. Add virtual bond connecting atoms H15 and C1 Dist= 3.73D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.9732 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.8756 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.54 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3552 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.9585 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.8723 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.9417 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3552 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 89.7495 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 95.2651 calculate D2E/DX2 analytically ! ! A6 A(4,1,15) 84.9864 calculate D2E/DX2 analytically ! ! A7 A(1,2,14) 90.1216 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.0 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.0 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 120.0 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 120.0 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 120.0 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 120.0 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 120.0 calculate D2E/DX2 analytically ! ! A15 A(6,8,10) 120.0 calculate D2E/DX2 analytically ! ! A16 A(6,8,13) 82.9104 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 120.0 calculate D2E/DX2 analytically ! ! A18 A(9,8,13) 88.6116 calculate D2E/DX2 analytically ! ! A19 A(10,8,13) 98.4908 calculate D2E/DX2 analytically ! ! A20 A(8,9,11) 91.345 calculate D2E/DX2 analytically ! ! A21 A(8,9,12) 107.0331 calculate D2E/DX2 analytically ! ! A22 A(9,11,13) 93.2666 calculate D2E/DX2 analytically ! ! A23 A(9,11,14) 99.3646 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 120.0 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 120.0 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 120.0 calculate D2E/DX2 analytically ! ! A27 A(8,13,11) 86.7744 calculate D2E/DX2 analytically ! ! A28 A(2,14,11) 95.052 calculate D2E/DX2 analytically ! ! A29 A(2,14,15) 95.106 calculate D2E/DX2 analytically ! ! A30 A(2,14,16) 79.8016 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 120.0 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 120.0 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 120.0 calculate D2E/DX2 analytically ! ! A34 A(1,15,14) 85.0119 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,14) 96.5259 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -83.4741 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) 0.5887 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,5) 93.194 calculate D2E/DX2 analytically ! ! D9 D(15,1,4,6) -86.806 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,14) -1.0359 calculate D2E/DX2 analytically ! ! D11 D(3,1,15,14) -121.1498 calculate D2E/DX2 analytically ! ! D12 D(4,1,15,14) 119.1169 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,11) 119.697 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,15) -1.09 calculate D2E/DX2 analytically ! ! D15 D(1,2,14,16) -120.6923 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,13) 84.2608 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.0 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,13) -95.7392 calculate D2E/DX2 analytically ! ! D26 D(6,8,9,11) 80.7145 calculate D2E/DX2 analytically ! ! D27 D(6,8,9,12) 109.6769 calculate D2E/DX2 analytically ! ! D28 D(10,8,9,11) -99.2855 calculate D2E/DX2 analytically ! ! D29 D(10,8,9,12) -70.3231 calculate D2E/DX2 analytically ! ! D30 D(13,8,9,11) -0.2788 calculate D2E/DX2 analytically ! ! D31 D(13,8,9,12) 28.6836 calculate D2E/DX2 analytically ! ! D32 D(6,8,13,11) -119.9766 calculate D2E/DX2 analytically ! ! D33 D(9,8,13,11) 0.4886 calculate D2E/DX2 analytically ! ! D34 D(10,8,13,11) 120.6257 calculate D2E/DX2 analytically ! ! D35 D(8,9,11,13) 0.511 calculate D2E/DX2 analytically ! ! D36 D(8,9,11,14) -120.6196 calculate D2E/DX2 analytically ! ! D37 D(9,11,13,8) -0.2796 calculate D2E/DX2 analytically ! ! D38 D(12,11,13,8) -77.5032 calculate D2E/DX2 analytically ! ! D39 D(14,11,13,8) 102.4968 calculate D2E/DX2 analytically ! ! D40 D(9,11,14,2) 0.4464 calculate D2E/DX2 analytically ! ! D41 D(9,11,14,15) 99.3172 calculate D2E/DX2 analytically ! ! D42 D(9,11,14,16) -80.6828 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,2) 81.1292 calculate D2E/DX2 analytically ! ! D44 D(12,11,14,15) 180.0 calculate D2E/DX2 analytically ! ! D45 D(12,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,2) -98.8708 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D48 D(13,11,14,16) 180.0 calculate D2E/DX2 analytically ! ! D49 D(2,14,15,1) 0.5933 calculate D2E/DX2 analytically ! ! D50 D(11,14,15,1) -98.2467 calculate D2E/DX2 analytically ! ! D51 D(16,14,15,1) 81.7533 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.447601 -0.534537 2 1 0 0.000000 0.912602 -1.461185 3 1 0 0.000000 2.517601 -0.534535 4 6 0 0.000000 0.769999 0.639099 5 1 0 0.000000 1.304997 1.565748 6 6 0 0.000000 -0.770001 0.639097 7 1 0 0.000000 -1.305003 1.565743 8 6 0 0.000000 -1.447599 -0.534542 9 1 0 0.000000 -0.912598 -1.461188 10 1 0 0.000000 -2.517599 -0.534544 11 6 0 1.847300 -0.629061 -1.348233 12 1 0 1.748137 -1.169586 -2.266328 13 1 0 1.933738 -1.158431 -0.422385 14 6 0 1.863417 0.726008 -1.358053 15 1 0 1.962580 1.266534 -0.439958 16 1 0 1.776979 1.255378 -2.283902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.462370 3.752342 4.361590 2.272510 2.610000 8 C 2.895200 2.535590 3.965200 2.509019 3.462370 9 H 2.535590 1.825200 3.553160 2.691159 3.752342 10 H 3.965200 3.553160 5.035200 3.490808 4.361590 11 C 2.896056 2.408734 3.738462 3.052765 3.955298 12 H 3.592319 2.835445 4.432882 3.906339 4.885115 13 H 3.247048 3.017885 4.155133 2.930005 3.709514 14 C 2.161296 1.875574 2.712989 2.731827 3.515134 15 H 1.973183 2.240512 2.329342 2.294043 2.806431 16 H 2.500976 1.987967 2.794843 3.455023 4.240273 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.105120 0.000000 9 H 2.105120 3.052261 1.070000 0.000000 10 H 2.105120 2.425200 1.070000 1.853294 0.000000 11 C 2.716958 3.515775 2.178214 1.872343 2.764270 12 H 3.414256 4.214154 2.476360 1.941720 2.805744 13 H 2.239858 2.777315 1.958453 2.208821 2.366276 14 C 3.114318 4.018198 2.979104 2.483544 3.830337 15 H 3.027137 3.806227 3.350699 3.105358 4.263840 16 H 3.975392 4.953077 3.677500 2.921410 4.522529 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 1.355200 2.105120 2.105120 0.000000 15 H 2.105120 3.052261 2.425200 1.070000 0.000000 16 H 2.105120 2.425200 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107472 1.473503 0.534764 2 1 0 -0.579383 0.740165 1.154776 3 1 0 -0.457423 2.484638 0.541068 4 6 0 0.933451 1.121662 -0.258491 5 1 0 1.405362 1.855001 -0.878503 6 6 0 1.437119 -0.333617 -0.267564 7 1 0 2.258981 -0.611413 -0.893880 8 6 0 0.839424 -1.262421 0.517707 9 1 0 0.017562 -0.984624 1.144023 10 1 0 1.189375 -2.273556 0.511403 11 6 0 -1.172946 -1.087625 -0.297417 12 1 0 -1.573917 -1.802682 0.390199 13 1 0 -0.408539 -1.378953 -0.987134 14 6 0 -1.633254 0.187003 -0.294756 15 1 0 -1.232283 0.902060 -0.982372 16 1 0 -2.397662 0.478330 0.394961 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3445445 3.9123065 2.3971238 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3824888376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.522297062 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0005 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700609. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-02 5.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-05 8.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 4.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-09 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-12 3.40D-07. 34 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 304 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17310 -11.17257 -11.17171 -11.17004 -11.15365 Alpha occ. eigenvalues -- -11.15196 -1.10666 -1.01843 -1.00546 -0.83304 Alpha occ. eigenvalues -- -0.80896 -0.71528 -0.68513 -0.66186 -0.60609 Alpha occ. eigenvalues -- -0.58719 -0.56989 -0.53833 -0.50000 -0.49520 Alpha occ. eigenvalues -- -0.43917 -0.30295 -0.29886 Alpha virt. eigenvalues -- 0.13265 0.17962 0.26978 0.28085 0.30840 Alpha virt. eigenvalues -- 0.31629 0.32998 0.34115 0.34738 0.36822 Alpha virt. eigenvalues -- 0.40035 0.42379 0.44544 0.49201 0.53042 Alpha virt. eigenvalues -- 0.57731 0.67381 0.80961 0.91779 0.92163 Alpha virt. eigenvalues -- 0.96317 0.96809 1.03228 1.04306 1.05972 Alpha virt. eigenvalues -- 1.06131 1.09926 1.14911 1.17584 1.17844 Alpha virt. eigenvalues -- 1.20546 1.31376 1.31712 1.32439 1.33990 Alpha virt. eigenvalues -- 1.38564 1.39534 1.39858 1.41927 1.43922 Alpha virt. eigenvalues -- 1.47427 1.56054 1.65463 1.70941 1.73386 Alpha virt. eigenvalues -- 1.79340 1.88672 1.92046 2.06533 2.33677 Alpha virt. eigenvalues -- 2.40746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.441196 0.419382 0.393913 0.499496 -0.042202 -0.086802 2 H 0.419382 0.450124 -0.017143 -0.053311 0.001765 -0.000790 3 H 0.393913 -0.017143 0.442710 -0.047700 -0.001466 0.002396 4 C 0.499496 -0.053311 -0.047700 5.250241 0.403093 0.389428 5 H -0.042202 0.001765 -0.001466 0.403093 0.438430 -0.025968 6 C -0.086802 -0.000790 0.002396 0.389428 -0.025968 5.251196 7 H 0.001523 0.000085 -0.000027 -0.025794 -0.000038 0.402710 8 C -0.013832 0.001693 -0.000022 -0.087071 0.001538 0.499541 9 H 0.001522 0.006861 -0.000063 -0.000640 0.000088 -0.053932 10 H -0.000024 -0.000065 0.000001 0.002384 -0.000027 -0.047677 11 C -0.033343 -0.017968 0.000734 -0.009486 -0.000070 -0.052005 12 H 0.000822 0.000225 -0.000009 -0.000009 0.000000 0.001769 13 H 0.002069 0.000346 -0.000024 0.001342 0.000004 -0.021534 14 C -0.103697 -0.040791 -0.001575 -0.052569 0.000134 -0.005175 15 H -0.023957 -0.003406 -0.000962 -0.018560 0.000237 0.001186 16 H -0.005767 -0.004042 -0.000173 0.001761 -0.000012 -0.000079 7 8 9 10 11 12 1 C 0.001523 -0.013832 0.001522 -0.000024 -0.033343 0.000822 2 H 0.000085 0.001693 0.006861 -0.000065 -0.017968 0.000225 3 H -0.000027 -0.000022 -0.000063 0.000001 0.000734 -0.000009 4 C -0.025794 -0.087071 -0.000640 0.002384 -0.009486 -0.000009 5 H -0.000038 0.001538 0.000088 -0.000027 -0.000070 0.000000 6 C 0.402710 0.499541 -0.053932 -0.047677 -0.052005 0.001769 7 H 0.437387 -0.041950 0.001755 -0.001460 0.000215 -0.000015 8 C -0.041950 5.438177 0.418171 0.394084 -0.100555 -0.007452 9 H 0.001755 0.418171 0.451611 -0.017039 -0.040058 -0.004546 10 H -0.001460 0.394084 -0.017039 0.441846 -0.001226 -0.000107 11 C 0.000215 -0.100555 -0.040058 -0.001226 5.537706 0.395285 12 H -0.000015 -0.007452 -0.004546 -0.000107 0.395285 0.467553 13 H 0.000226 -0.025886 -0.004324 -0.000496 0.410752 -0.017151 14 C -0.000041 -0.026734 -0.014284 0.000523 0.498936 -0.052636 15 H -0.000001 0.001611 0.000281 -0.000016 -0.048494 0.001999 16 H 0.000000 0.000574 0.000185 -0.000005 -0.052795 -0.001124 13 14 15 16 1 C 0.002069 -0.103697 -0.023957 -0.005767 2 H 0.000346 -0.040791 -0.003406 -0.004042 3 H -0.000024 -0.001575 -0.000962 -0.000173 4 C 0.001342 -0.052569 -0.018560 0.001761 5 H 0.000004 0.000134 0.000237 -0.000012 6 C -0.021534 -0.005175 0.001186 -0.000079 7 H 0.000226 -0.000041 -0.000001 0.000000 8 C -0.025886 -0.026734 0.001611 0.000574 9 H -0.004324 -0.014284 0.000281 0.000185 10 H -0.000496 0.000523 -0.000016 -0.000005 11 C 0.410752 0.498936 -0.048494 -0.052795 12 H -0.017151 -0.052636 0.001999 -0.001124 13 H 0.431806 -0.048414 -0.001365 0.002015 14 C -0.048414 5.533964 0.409951 0.395015 15 H -0.001365 0.409951 0.431964 -0.017607 16 H 0.002015 0.395015 -0.017607 0.466026 Mulliken charges: 1 1 C -0.450298 2 H 0.257034 3 H 0.229412 4 C -0.252603 5 H 0.224497 6 C -0.254264 7 H 0.225425 8 C -0.451887 9 H 0.254414 10 H 0.229305 11 C -0.487627 12 H 0.215397 13 H 0.270633 14 C -0.492606 15 H 0.267139 16 H 0.216028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036148 4 C -0.028105 6 C -0.028838 8 C 0.031832 11 C -0.001597 14 C -0.009439 APT charges: 1 1 C -0.781208 2 H 0.273502 3 H 0.595069 4 C -0.611059 5 H 0.579981 6 C -0.618281 7 H 0.583845 8 C -0.789458 9 H 0.269314 10 H 0.601937 11 C -0.817395 12 H 0.476158 13 H 0.290343 14 C -0.835766 15 H 0.294461 16 H 0.488558 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087362 4 C -0.031078 6 C -0.034435 8 C 0.081793 11 C -0.050895 14 C -0.052748 Electronic spatial extent (au): = 582.2256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1630 Y= -0.0378 Z= 0.2247 Tot= 0.2801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2437 YY= -35.6595 ZZ= -40.7851 XY= -2.6278 XZ= -5.6874 YZ= -1.9411 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6809 YY= 3.9033 ZZ= -1.2224 XY= -2.6278 XZ= -5.6874 YZ= -1.9411 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8227 YYY= 0.6700 ZZZ= -0.2289 XYY= 0.8291 XXY= 1.0387 XXZ= 0.9124 XZZ= -0.1377 YZZ= -0.0098 YYZ= -0.0632 XYZ= 0.5047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -384.2711 YYYY= -309.2024 ZZZZ= -102.0904 XXXY= -10.9015 XXXZ= -28.4625 YYYX= -10.8546 YYYZ= -8.4010 ZZZX= -9.9947 ZZZY= -3.4064 XXYY= -115.5743 XXZZ= -81.4598 YYZZ= -74.0345 XXYZ= -3.9824 YYXZ= -8.4355 ZZXY= -1.5294 N-N= 2.303824888376D+02 E-N=-9.988891113146D+02 KE= 2.314106015269D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 58.475 -4.949 69.840 -14.060 -5.003 38.138 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 -0.036651398 -0.014526495 0.038340040 2 1 -0.033017595 0.016112326 0.004907098 3 1 0.002056282 0.001966441 -0.004998524 4 6 -0.023356529 -0.042831658 -0.017488871 5 1 0.001419564 -0.003065431 0.003556070 6 6 -0.025120179 0.042565794 -0.018217609 7 1 0.001282732 0.002993772 0.003578026 8 6 -0.037380034 0.014753204 0.039767631 9 1 -0.031764182 -0.015153708 0.004431952 10 1 0.003162717 -0.002017380 -0.005254929 11 6 0.055871472 0.033688741 -0.005726696 12 1 0.007767645 -0.004815726 -0.000777648 13 1 0.031487342 0.001583380 -0.019407185 14 6 0.048968562 -0.035342086 -0.004238669 15 1 0.029889847 -0.000884214 -0.017788630 16 1 0.005383751 0.004973038 -0.000682056 ------------------------------------------------------------------- Cartesian Forces: Max 0.055871472 RMS 0.022871714 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051383093 RMS 0.012006534 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00976 0.00749 0.00811 0.01542 0.01636 Eigenvalues --- 0.01713 0.01809 0.01983 0.02170 0.02437 Eigenvalues --- 0.02476 0.02579 0.02826 0.03531 0.03732 Eigenvalues --- 0.05334 0.06297 0.06514 0.07130 0.08108 Eigenvalues --- 0.09013 0.09232 0.10311 0.12336 0.12665 Eigenvalues --- 0.13965 0.14017 0.20189 0.20594 0.32254 Eigenvalues --- 0.33268 0.34714 0.38231 0.38881 0.40541 Eigenvalues --- 0.40583 0.40636 0.40788 0.40816 0.54395 Eigenvalues --- 0.54803 0.56933 Eigenvectors required to have negative eigenvalues: A7 D41 D46 D5 A3 1 0.24290 -0.23299 0.23288 -0.23146 -0.23076 A29 A20 A34 A22 A18 1 -0.22883 0.21717 0.21639 -0.21503 -0.20854 RFO step: Lambda0=1.146378433D-02 Lambda=-7.86950228D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.02732298 RMS(Int)= 0.00071799 Iteration 2 RMS(Cart)= 0.00067871 RMS(Int)= 0.00035190 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00035189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00084 0.00000 -0.00669 -0.00668 2.01533 R2 2.02201 0.00197 0.00000 0.00066 0.00066 2.02267 R3 2.56096 -0.01590 0.00000 -0.00235 -0.00256 2.55839 R4 3.72878 0.04758 0.00000 0.11993 0.11976 3.84853 R5 3.54432 0.03967 0.00000 0.12191 0.12210 3.66642 R6 2.02201 0.00155 0.00000 0.00201 0.00201 2.02402 R7 2.91018 -0.05138 0.00000 -0.09236 -0.09257 2.81760 R8 2.02201 0.00160 0.00000 0.00215 0.00215 2.02416 R9 2.56096 -0.01450 0.00000 -0.00164 -0.00164 2.55932 R10 2.02201 0.00246 0.00000 -0.00488 -0.00489 2.01712 R11 2.02201 0.00202 0.00000 0.00090 0.00090 2.02291 R12 3.70094 0.04559 0.00000 0.11355 0.11335 3.81429 R13 3.53822 0.03035 0.00000 0.09334 0.09342 3.63164 R14 3.66932 0.01762 0.00000 0.05869 0.05904 3.72836 R15 2.02201 -0.00533 0.00000 -0.00138 -0.00179 2.02022 R16 2.02201 -0.00641 0.00000 -0.00724 -0.00699 2.01502 R17 2.56096 -0.02226 0.00000 -0.00371 -0.00350 2.55746 R18 2.02201 -0.00443 0.00000 -0.00732 -0.00731 2.01470 R19 2.02201 0.00262 0.00000 0.00121 0.00121 2.02321 A1 2.09440 -0.00501 0.00000 -0.00892 -0.00886 2.08553 A2 2.09440 0.00120 0.00000 -0.00248 -0.00402 2.09038 A3 1.56642 -0.01356 0.00000 0.04818 0.04835 1.61478 A4 2.09440 0.00381 0.00000 0.01140 0.01131 2.10571 A5 1.66269 -0.00099 0.00000 -0.02839 -0.02842 1.63427 A6 1.48329 0.02063 0.00000 0.03257 0.03250 1.51579 A7 1.57292 0.01303 0.00000 -0.05086 -0.05096 1.52196 A8 2.09440 0.00178 0.00000 -0.00254 -0.00246 2.09194 A9 2.09440 0.00540 0.00000 0.00696 0.00606 2.10046 A10 2.09440 -0.00718 0.00000 -0.00442 -0.00433 2.09007 A11 2.09440 -0.00837 0.00000 -0.00490 -0.00493 2.08947 A12 2.09440 0.00787 0.00000 0.01025 0.00958 2.10398 A13 2.09440 0.00049 0.00000 -0.00535 -0.00538 2.08902 A14 2.09440 0.00393 0.00000 0.00229 0.00122 2.09562 A15 2.09440 0.00228 0.00000 0.00891 0.00895 2.10335 A16 1.44706 0.02022 0.00000 0.03963 0.03963 1.48669 A17 2.09440 -0.00621 0.00000 -0.01120 -0.01107 2.08333 A18 1.54656 -0.01380 0.00000 0.03994 0.03985 1.58642 A19 1.71899 -0.00147 0.00000 -0.04001 -0.03984 1.67915 A20 1.59427 0.01166 0.00000 -0.04284 -0.04295 1.55132 A21 1.86808 0.00910 0.00000 -0.04308 -0.04307 1.82501 A22 1.62781 -0.00401 0.00000 0.05308 0.05314 1.68095 A23 1.73424 0.00029 0.00000 -0.01142 -0.01141 1.72283 A24 2.09440 -0.00528 0.00000 -0.00722 -0.00740 2.08700 A25 2.09440 0.00873 0.00000 0.00593 0.00543 2.09982 A26 2.09440 -0.00346 0.00000 0.00129 0.00133 2.09573 A27 1.51450 0.00609 0.00000 -0.05035 -0.05039 1.46410 A28 1.65897 0.00195 0.00000 -0.00092 -0.00109 1.65788 A29 1.65991 -0.00901 0.00000 0.05030 0.05031 1.71022 A30 1.39280 0.00443 0.00000 -0.00096 -0.00073 1.39207 A31 2.09440 -0.00407 0.00000 0.00388 0.00345 2.09785 A32 2.09440 0.00790 0.00000 0.00705 0.00675 2.10114 A33 2.09440 -0.00384 0.00000 -0.01092 -0.01161 2.08278 A34 1.48374 0.00944 0.00000 -0.04781 -0.04796 1.43578 D1 1.68469 -0.00648 0.00000 -0.00032 -0.00052 1.68418 D2 -1.45690 -0.01310 0.00000 -0.06076 -0.06029 -1.51718 D3 0.01028 0.00281 0.00000 0.00506 0.00511 0.01538 D4 3.14159 0.00256 0.00000 0.04441 0.04428 -3.09731 D5 0.00000 0.00689 0.00000 0.08529 0.08526 0.08526 D6 0.00000 -0.00406 0.00000 -0.01603 -0.01619 -0.01619 D7 3.14159 0.00027 0.00000 0.02485 0.02479 -3.11681 D8 1.62654 0.00642 0.00000 -0.03081 -0.03070 1.59584 D9 -1.51505 0.01075 0.00000 0.01006 0.01027 -1.50478 D10 -0.01808 -0.00516 0.00000 -0.00967 -0.01014 -0.02822 D11 -2.11446 0.00133 0.00000 -0.00434 -0.00420 -2.11866 D12 2.07898 -0.00370 0.00000 -0.01900 -0.01820 2.06079 D13 2.08911 -0.01070 0.00000 0.00150 0.00135 2.09046 D14 -0.01902 -0.00546 0.00000 -0.01014 -0.01062 -0.02965 D15 -2.10648 -0.00298 0.00000 0.00881 0.00838 -2.09810 D16 3.14159 -0.00302 0.00000 -0.03731 -0.03745 3.10414 D17 0.00000 0.00176 0.00000 0.00374 0.00359 0.00359 D18 0.00000 0.00131 0.00000 0.00357 0.00348 0.00348 D19 3.14159 0.00609 0.00000 0.04462 0.04453 -3.09707 D20 0.00000 -0.00456 0.00000 -0.07400 -0.07404 -0.07404 D21 3.14159 0.00020 0.00000 -0.02859 -0.02838 3.11321 D22 1.47063 -0.00943 0.00000 -0.00423 -0.00458 1.46605 D23 3.14159 0.00022 0.00000 -0.03295 -0.03301 3.10858 D24 0.00000 0.00498 0.00000 0.01246 0.01265 0.01265 D25 -1.67096 -0.00465 0.00000 0.03682 0.03646 -1.63451 D26 1.40873 0.01131 0.00000 0.05952 0.05927 1.46801 D27 1.91422 0.00755 0.00000 0.04193 0.04220 1.95643 D28 -1.73286 0.00655 0.00000 0.01412 0.01413 -1.71872 D29 -1.22737 0.00279 0.00000 -0.00347 -0.00293 -1.23030 D30 -0.00487 -0.00358 0.00000 -0.00971 -0.00977 -0.01464 D31 0.50062 -0.00734 0.00000 -0.02730 -0.02684 0.47378 D32 -2.09399 0.00225 0.00000 0.02533 0.02430 -2.06969 D33 0.00853 0.00637 0.00000 0.01730 0.01800 0.02653 D34 2.10532 -0.00220 0.00000 0.00994 0.00989 2.11521 D35 0.00892 0.00670 0.00000 0.01813 0.01896 0.02788 D36 -2.10521 0.01111 0.00000 0.00665 0.00718 -2.09803 D37 -0.00488 -0.00361 0.00000 -0.00978 -0.00994 -0.01482 D38 -1.35269 0.00208 0.00000 -0.02914 -0.02864 -1.38133 D39 1.78891 -0.00635 0.00000 0.00921 0.00956 1.79847 D40 0.00779 0.00446 0.00000 0.00160 0.00171 0.00950 D41 1.73341 -0.00564 0.00000 0.06053 0.06072 1.79413 D42 -1.40818 -0.00176 0.00000 0.00324 0.00319 -1.40499 D43 1.41597 0.00150 0.00000 -0.01623 -0.01618 1.39979 D44 3.14159 -0.00860 0.00000 0.04270 0.04283 -3.09876 D45 0.00000 -0.00472 0.00000 -0.01460 -0.01469 -0.01469 D46 -1.72562 0.00993 0.00000 -0.05459 -0.05467 -1.78029 D47 0.00000 -0.00016 0.00000 0.00434 0.00435 0.00435 D48 3.14159 0.00372 0.00000 -0.05295 -0.05318 3.08841 D49 0.01036 0.00283 0.00000 0.00520 0.00529 0.01565 D50 -1.71473 0.00668 0.00000 -0.02451 -0.02475 -1.73948 D51 1.42686 0.00280 0.00000 0.03278 0.03217 1.45904 Item Value Threshold Converged? Maximum Force 0.051383 0.000450 NO RMS Force 0.012007 0.000300 NO Maximum Displacement 0.126617 0.001800 NO RMS Displacement 0.027378 0.001200 NO Predicted change in Energy=-2.242340D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002099 1.433894 -0.528967 2 1 0 -0.058562 0.906864 -1.454385 3 1 0 0.020742 2.503994 -0.532535 4 6 0 -0.030239 0.748085 0.637980 5 1 0 -0.014691 1.278173 1.568541 6 6 0 -0.030082 -0.742925 0.635696 7 1 0 -0.017653 -1.275338 1.565061 8 6 0 0.002345 -1.429506 -0.531254 9 1 0 -0.040254 -0.906575 -1.460825 10 1 0 0.028605 -2.499662 -0.531685 11 6 0 1.858516 -0.631507 -1.350112 12 1 0 1.742040 -1.175060 -2.263272 13 1 0 2.000740 -1.162156 -0.436230 14 6 0 1.870344 0.721771 -1.357519 15 1 0 2.025677 1.261652 -0.451406 16 1 0 1.776722 1.259138 -2.278790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066465 0.000000 3 H 1.070350 1.845785 0.000000 4 C 1.353843 2.098572 2.110906 0.000000 5 H 2.103318 3.045961 2.432779 1.071065 0.000000 6 C 2.468960 2.662903 3.451063 1.491012 2.226045 7 H 3.424198 3.725686 4.322585 2.225731 2.553515 8 C 2.863405 2.512868 3.933544 2.471856 3.426508 9 H 2.519447 1.813543 3.535170 2.672635 3.735082 10 H 3.933676 3.530353 5.003662 3.452453 4.322598 11 C 2.898629 2.460212 3.725213 3.069719 3.959080 12 H 3.585593 2.868950 4.415174 3.905985 4.877217 13 H 3.280159 3.091636 4.167773 2.987947 3.746502 14 C 2.167871 1.940186 2.697767 2.755890 3.524879 15 H 2.036556 2.340063 2.360034 2.382709 2.871160 16 H 2.501325 2.042549 2.771739 3.468981 4.243993 6 7 8 9 10 6 C 0.000000 7 H 1.071138 0.000000 8 C 1.354333 2.102072 0.000000 9 H 2.102923 3.048357 1.067414 0.000000 10 H 2.110057 2.428467 1.070477 1.845527 0.000000 11 C 2.742744 3.526012 2.180069 1.921781 2.740145 12 H 3.425080 4.214583 2.468029 1.972961 2.772873 13 H 2.334313 2.844625 2.018438 2.297993 2.384816 14 C 3.119273 4.011790 2.966501 2.512482 3.801530 15 H 3.070222 3.831143 3.367875 3.160412 4.259369 16 H 3.970771 4.941512 3.664847 2.942920 4.498540 11 12 13 14 15 11 C 0.000000 12 H 1.069055 0.000000 13 H 1.066300 1.845311 0.000000 14 C 1.353350 2.105901 2.101180 0.000000 15 H 2.102300 3.049734 2.423984 1.066134 0.000000 16 H 2.108002 2.434495 3.050881 1.070639 1.844266 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125098 1.461453 0.522900 2 1 0 -0.405944 0.823748 1.192731 3 1 0 -0.087752 2.510387 0.513817 4 6 0 1.107434 0.949816 -0.255647 5 1 0 1.669076 1.596171 -0.899046 6 6 0 1.377325 -0.516554 -0.261434 7 1 0 2.133772 -0.914692 -0.906889 8 6 0 0.642137 -1.354841 0.507324 9 1 0 -0.092481 -0.962411 1.174938 10 1 0 0.819166 -2.410304 0.483222 11 6 0 -1.337482 -0.906125 -0.287952 12 1 0 -1.816426 -1.551156 0.417332 13 1 0 -0.679601 -1.320317 -1.017769 14 6 0 -1.597289 0.422049 -0.284989 15 1 0 -1.148821 1.057816 -1.013904 16 1 0 -2.294325 0.835969 0.414353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4310155 3.8651523 2.4020808 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7336548885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_HESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997195 0.001510 -0.003634 0.074741 Ang= 8.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724338. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.544686610 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0004 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 -0.031462544 -0.011013894 0.030193739 2 1 -0.028278264 0.014186991 0.001928800 3 1 0.001674788 0.001354103 -0.004029380 4 6 -0.017879778 -0.027527877 -0.012682411 5 1 0.001316028 -0.002233178 0.002611972 6 6 -0.019209237 0.026962578 -0.013427761 7 1 0.001129789 0.002221943 0.002677322 8 6 -0.032310617 0.011878360 0.031535148 9 1 -0.028557414 -0.013638363 0.002663767 10 1 0.002576452 -0.001370416 -0.004225236 11 6 0.046437145 0.027223962 -0.004622340 12 1 0.007341263 -0.004506714 -0.001521026 13 1 0.026642341 -0.000524170 -0.014116423 14 6 0.041055420 -0.027452881 -0.004109939 15 1 0.025429918 0.000626638 -0.012495847 16 1 0.004094710 0.003812919 -0.000380383 ------------------------------------------------------------------- Cartesian Forces: Max 0.046437145 RMS 0.018257420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039516045 RMS 0.009382504 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00961 0.00749 0.00811 0.01542 0.01632 Eigenvalues --- 0.01707 0.01809 0.01982 0.02173 0.02432 Eigenvalues --- 0.02473 0.02577 0.02823 0.03524 0.03692 Eigenvalues --- 0.05331 0.06290 0.06501 0.07108 0.07879 Eigenvalues --- 0.08983 0.09216 0.10297 0.12321 0.12650 Eigenvalues --- 0.13950 0.14109 0.20172 0.20878 0.32219 Eigenvalues --- 0.33239 0.34706 0.38218 0.38881 0.40540 Eigenvalues --- 0.40583 0.40635 0.40788 0.40816 0.54380 Eigenvalues --- 0.54799 0.56989 Eigenvectors required to have negative eigenvalues: A7 D41 D46 D5 A29 1 -0.24106 0.23876 -0.23847 0.23343 0.22996 A3 A22 A34 A20 D20 1 0.22954 0.21821 -0.21810 -0.21643 -0.21054 RFO step: Lambda0=8.493343122D-03 Lambda=-5.95489869D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.02569378 RMS(Int)= 0.00066050 Iteration 2 RMS(Cart)= 0.00059421 RMS(Int)= 0.00031189 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00031189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01533 -0.00032 0.00000 -0.00470 -0.00467 2.01065 R2 2.02267 0.00140 0.00000 0.00063 0.00063 2.02330 R3 2.55839 -0.01093 0.00000 -0.00226 -0.00243 2.55597 R4 3.84853 0.03952 0.00000 0.12701 0.12684 3.97537 R5 3.66642 0.03368 0.00000 0.12923 0.12940 3.79582 R6 2.02402 0.00118 0.00000 0.00167 0.00167 2.02569 R7 2.81760 -0.03320 0.00000 -0.05673 -0.05691 2.76070 R8 2.02416 0.00123 0.00000 0.00177 0.00177 2.02592 R9 2.55932 -0.01001 0.00000 -0.00195 -0.00197 2.55735 R10 2.01712 0.00204 0.00000 -0.00414 -0.00413 2.01299 R11 2.02291 0.00143 0.00000 0.00081 0.00081 2.02372 R12 3.81429 0.03773 0.00000 0.12086 0.12067 3.93497 R13 3.63164 0.02609 0.00000 0.10309 0.10317 3.73481 R14 3.72836 0.01561 0.00000 0.06484 0.06517 3.79353 R15 2.02022 -0.00331 0.00000 -0.00013 -0.00053 2.01969 R16 2.01502 -0.00383 0.00000 -0.00435 -0.00416 2.01086 R17 2.55746 -0.01508 0.00000 -0.00240 -0.00222 2.55524 R18 2.01470 -0.00241 0.00000 -0.00475 -0.00474 2.00996 R19 2.02321 0.00188 0.00000 0.00097 0.00097 2.02418 A1 2.08553 -0.00401 0.00000 -0.00922 -0.00923 2.07630 A2 2.09038 0.00048 0.00000 -0.00288 -0.00411 2.08627 A3 1.61478 -0.01044 0.00000 0.04741 0.04752 1.66230 A4 2.10571 0.00328 0.00000 0.00916 0.00902 2.11473 A5 1.63427 -0.00067 0.00000 -0.02494 -0.02490 1.60937 A6 1.51579 0.01539 0.00000 0.02715 0.02706 1.54285 A7 1.52196 0.01014 0.00000 -0.04976 -0.04982 1.47214 A8 2.09194 0.00117 0.00000 -0.00085 -0.00080 2.09114 A9 2.10046 0.00427 0.00000 0.00454 0.00379 2.10425 A10 2.09007 -0.00557 0.00000 -0.00506 -0.00499 2.08507 A11 2.08947 -0.00645 0.00000 -0.00513 -0.00516 2.08431 A12 2.10398 0.00615 0.00000 0.00663 0.00604 2.11002 A13 2.08902 0.00015 0.00000 -0.00286 -0.00287 2.08615 A14 2.09562 0.00295 0.00000 0.00133 0.00044 2.09606 A15 2.10335 0.00201 0.00000 0.00760 0.00761 2.11095 A16 1.48669 0.01517 0.00000 0.03481 0.03474 1.52143 A17 2.08333 -0.00509 0.00000 -0.01063 -0.01055 2.07278 A18 1.58642 -0.01086 0.00000 0.03887 0.03876 1.62518 A19 1.67915 -0.00107 0.00000 -0.03586 -0.03565 1.64351 A20 1.55132 0.00939 0.00000 -0.04162 -0.04171 1.50960 A21 1.82501 0.00735 0.00000 -0.04180 -0.04182 1.78318 A22 1.68095 -0.00350 0.00000 0.05066 0.05064 1.73159 A23 1.72283 0.00098 0.00000 -0.00723 -0.00720 1.71562 A24 2.08700 -0.00454 0.00000 -0.00855 -0.00861 2.07838 A25 2.09982 0.00691 0.00000 0.00463 0.00417 2.10399 A26 2.09573 -0.00216 0.00000 0.00264 0.00252 2.09824 A27 1.46410 0.00481 0.00000 -0.04849 -0.04850 1.41560 A28 1.65788 0.00226 0.00000 0.00181 0.00166 1.65955 A29 1.71022 -0.00722 0.00000 0.04909 0.04904 1.75926 A30 1.39207 0.00304 0.00000 -0.00426 -0.00403 1.38803 A31 2.09785 -0.00289 0.00000 0.00382 0.00331 2.10115 A32 2.10114 0.00629 0.00000 0.00553 0.00526 2.10640 A33 2.08278 -0.00326 0.00000 -0.01208 -0.01260 2.07018 A34 1.43578 0.00738 0.00000 -0.04712 -0.04721 1.38857 D1 1.68418 -0.00483 0.00000 0.00362 0.00334 1.68752 D2 -1.51718 -0.00947 0.00000 -0.05212 -0.05182 -1.56901 D3 0.01538 0.00232 0.00000 0.00615 0.00614 0.02153 D4 -3.09731 0.00184 0.00000 0.04204 0.04191 -3.05540 D5 0.08526 0.00570 0.00000 0.08076 0.08068 0.16594 D6 -0.01619 -0.00311 0.00000 -0.01501 -0.01515 -0.03134 D7 -3.11681 0.00075 0.00000 0.02371 0.02362 -3.09319 D8 1.59584 0.00510 0.00000 -0.02825 -0.02820 1.56764 D9 -1.50478 0.00896 0.00000 0.01048 0.01057 -1.49420 D10 -0.02822 -0.00454 0.00000 -0.01246 -0.01293 -0.04115 D11 -2.11866 0.00058 0.00000 -0.00567 -0.00559 -2.12425 D12 2.06079 -0.00336 0.00000 -0.01663 -0.01601 2.04478 D13 2.09046 -0.00863 0.00000 0.00052 0.00045 2.09091 D14 -0.02965 -0.00480 0.00000 -0.01304 -0.01353 -0.04317 D15 -2.09810 -0.00260 0.00000 0.00587 0.00554 -2.09255 D16 3.10414 -0.00268 0.00000 -0.03548 -0.03550 3.06864 D17 0.00359 0.00140 0.00000 0.00304 0.00292 0.00652 D18 0.00348 0.00101 0.00000 0.00310 0.00303 0.00652 D19 -3.09707 0.00509 0.00000 0.04162 0.04146 -3.05561 D20 -0.07404 -0.00395 0.00000 -0.07070 -0.07068 -0.14472 D21 3.11321 -0.00048 0.00000 -0.02709 -0.02686 3.08635 D22 1.46605 -0.00802 0.00000 -0.00549 -0.00570 1.46035 D23 3.10858 0.00028 0.00000 -0.03213 -0.03216 3.07643 D24 0.01265 0.00376 0.00000 0.01147 0.01166 0.02432 D25 -1.63451 -0.00379 0.00000 0.03307 0.03282 -1.60169 D26 1.46801 0.00824 0.00000 0.05240 0.05223 1.52024 D27 1.95643 0.00520 0.00000 0.03540 0.03572 1.99215 D28 -1.71872 0.00499 0.00000 0.00976 0.00983 -1.70889 D29 -1.23030 0.00195 0.00000 -0.00723 -0.00668 -1.23698 D30 -0.01464 -0.00290 0.00000 -0.01034 -0.01035 -0.02498 D31 0.47378 -0.00594 0.00000 -0.02733 -0.02686 0.44693 D32 -2.06969 0.00204 0.00000 0.02284 0.02206 -2.04763 D33 0.02653 0.00549 0.00000 0.01966 0.02036 0.04689 D34 2.11521 -0.00119 0.00000 0.01128 0.01127 2.12648 D35 0.02788 0.00584 0.00000 0.02077 0.02159 0.04947 D36 -2.09803 0.00873 0.00000 0.00706 0.00750 -2.09053 D37 -0.01482 -0.00297 0.00000 -0.01061 -0.01074 -0.02556 D38 -1.38133 0.00226 0.00000 -0.02522 -0.02462 -1.40595 D39 1.79847 -0.00455 0.00000 0.01312 0.01360 1.81207 D40 0.00950 0.00334 0.00000 0.00027 0.00037 0.00987 D41 1.79413 -0.00439 0.00000 0.05999 0.06016 1.85430 D42 -1.40499 -0.00147 0.00000 0.00418 0.00411 -1.40088 D43 1.39979 0.00091 0.00000 -0.01734 -0.01724 1.38254 D44 -3.09876 -0.00682 0.00000 0.04238 0.04255 -3.05621 D45 -0.01469 -0.00391 0.00000 -0.01343 -0.01351 -0.02820 D46 -1.78029 0.00751 0.00000 -0.05625 -0.05632 -1.83661 D47 0.00435 -0.00021 0.00000 0.00346 0.00347 0.00782 D48 3.08841 0.00270 0.00000 -0.05234 -0.05258 3.03583 D49 0.01565 0.00236 0.00000 0.00639 0.00644 0.02209 D50 -1.73948 0.00487 0.00000 -0.02706 -0.02740 -1.76688 D51 1.45904 0.00167 0.00000 0.02759 0.02693 1.48597 Item Value Threshold Converged? Maximum Force 0.039516 0.000450 NO RMS Force 0.009383 0.000300 NO Maximum Displacement 0.126500 0.001800 NO RMS Displacement 0.025719 0.001200 NO Predicted change in Energy=-1.744059D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006748 1.425774 -0.525362 2 1 0 -0.118055 0.908504 -1.448467 3 1 0 0.037589 2.495515 -0.532535 4 6 0 -0.058852 0.735149 0.636420 5 1 0 -0.026939 1.260202 1.570431 6 6 0 -0.058199 -0.725744 0.632882 7 1 0 -0.031880 -1.254636 1.565041 8 6 0 0.001930 -1.417778 -0.528526 9 1 0 -0.083301 -0.907241 -1.459546 10 1 0 0.053137 -2.487456 -0.530224 11 6 0 1.871005 -0.633757 -1.350200 12 1 0 1.737644 -1.179242 -2.259562 13 1 0 2.067682 -1.167566 -0.450935 14 6 0 1.879392 0.718384 -1.354739 15 1 0 2.089295 1.258117 -0.462589 16 1 0 1.778454 1.262617 -2.271792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063992 0.000000 3 H 1.070683 1.838956 0.000000 4 C 1.352559 2.092919 2.115335 0.000000 5 H 2.102421 3.040681 2.439801 1.071950 0.000000 6 C 2.444014 2.646953 3.426934 1.460897 2.196351 7 H 3.399267 3.710503 4.297474 2.195976 2.514848 8 C 2.843567 2.504451 3.913457 2.448650 3.402651 9 H 2.514263 1.816111 3.528840 2.662915 3.725822 10 H 3.913692 3.522077 4.982996 3.429108 4.296988 11 C 2.906541 2.518846 3.717840 3.089484 3.964765 12 H 3.582801 2.908639 4.401892 3.908836 4.871703 13 H 3.321778 3.175308 4.188806 3.053655 3.790438 14 C 2.178484 2.008663 2.688206 2.778810 3.533311 15 H 2.103675 2.442658 2.396987 2.468978 2.934557 16 H 2.502715 2.097619 2.752392 3.480174 4.245248 6 7 8 9 10 6 C 0.000000 7 H 1.072073 0.000000 8 C 1.353290 2.100187 0.000000 9 H 2.100435 3.044907 1.065228 0.000000 10 H 2.113963 2.432531 1.070905 1.838297 0.000000 11 C 2.768195 3.536254 2.187070 1.976375 2.722721 12 H 3.434668 4.214794 2.462942 2.007448 2.745833 13 H 2.426775 2.912027 2.082296 2.389935 2.409728 14 C 3.128961 4.008851 2.961533 2.550647 3.780535 15 H 3.122097 3.863236 3.394386 3.225348 4.263782 16 H 3.970391 4.933068 3.657804 2.972231 4.480271 11 12 13 14 15 11 C 0.000000 12 H 1.068774 0.000000 13 H 1.064101 1.838530 0.000000 14 C 1.352174 2.107079 2.099790 0.000000 15 H 2.101117 3.048523 2.425807 1.063627 0.000000 16 H 2.110481 2.442231 3.050404 1.071152 1.835718 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228961 1.443923 0.513717 2 1 0 -0.294339 0.857720 1.231075 3 1 0 0.066260 2.501919 0.490578 4 6 0 1.179083 0.864865 -0.255292 5 1 0 1.763859 1.466080 -0.922866 6 6 0 1.349646 -0.586037 -0.258636 7 1 0 2.062144 -1.031015 -0.924731 8 6 0 0.558526 -1.380444 0.499283 9 1 0 -0.110470 -0.948900 1.207043 10 1 0 0.649176 -2.446767 0.459602 11 6 0 -1.408293 -0.823289 -0.278196 12 1 0 -1.903234 -1.434540 0.445464 13 1 0 -0.835904 -1.289615 -1.044501 14 6 0 -1.577938 0.518200 -0.276183 15 1 0 -1.147271 1.116126 -1.043197 16 1 0 -2.230133 0.985684 0.433370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4825213 3.8124351 2.3967186 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6440909509 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_HESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999482 0.001210 -0.004209 0.031898 Ang= 3.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724365. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.562138944 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0003 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 -0.026640884 -0.007948001 0.023242107 2 1 -0.023425519 0.012248951 -0.000535051 3 1 0.001164982 0.000945402 -0.003061259 4 6 -0.013092818 -0.015765725 -0.008548891 5 1 0.001078931 -0.001618306 0.001870102 6 6 -0.014102346 0.014973106 -0.009324347 7 1 0.000863656 0.001662072 0.001962783 8 6 -0.027394786 0.009124135 0.024554159 9 1 -0.024931263 -0.011972954 0.000963256 10 1 0.001782539 -0.000927165 -0.003208224 11 6 0.037691851 0.021779774 -0.003626677 12 1 0.006748256 -0.003991653 -0.001914972 13 1 0.022286611 -0.001697940 -0.010031191 14 6 0.033788547 -0.021120391 -0.003835098 15 1 0.021363893 0.001500294 -0.008242760 16 1 0.002818348 0.002808401 -0.000263937 ------------------------------------------------------------------- Cartesian Forces: Max 0.037691851 RMS 0.014417012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032226275 RMS 0.007259550 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00763 0.00749 0.00809 0.01542 0.01619 Eigenvalues --- 0.01694 0.01807 0.01980 0.02175 0.02418 Eigenvalues --- 0.02468 0.02573 0.02819 0.03499 0.03629 Eigenvalues --- 0.05324 0.06272 0.06464 0.07047 0.07562 Eigenvalues --- 0.08934 0.09181 0.10259 0.12273 0.12609 Eigenvalues --- 0.13904 0.14137 0.20125 0.21019 0.32110 Eigenvalues --- 0.33144 0.34679 0.38177 0.38872 0.40540 Eigenvalues --- 0.40582 0.40631 0.40787 0.40816 0.54337 Eigenvalues --- 0.54778 0.57015 Eigenvectors required to have negative eigenvalues: D41 D46 A7 D5 A29 1 -0.24481 0.24478 0.23611 -0.23511 -0.22971 A3 A22 A34 D20 A20 1 -0.22491 -0.22303 0.21829 0.21452 0.21401 RFO step: Lambda0=6.429347974D-03 Lambda=-4.53986013D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.02462386 RMS(Int)= 0.00063259 Iteration 2 RMS(Cart)= 0.00053729 RMS(Int)= 0.00028945 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00028945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01065 0.00044 0.00000 -0.00177 -0.00173 2.00892 R2 2.02330 0.00101 0.00000 0.00077 0.00077 2.02407 R3 2.55597 -0.00688 0.00000 -0.00078 -0.00090 2.55506 R4 3.97537 0.03223 0.00000 0.13050 0.13032 4.10569 R5 3.79582 0.02789 0.00000 0.13019 0.13035 3.92617 R6 2.02569 0.00087 0.00000 0.00125 0.00125 2.02694 R7 2.76070 -0.01928 0.00000 -0.02526 -0.02540 2.73529 R8 2.02592 0.00091 0.00000 0.00128 0.00128 2.02721 R9 2.55735 -0.00644 0.00000 -0.00118 -0.00120 2.55615 R10 2.01299 0.00208 0.00000 -0.00236 -0.00235 2.01064 R11 2.02372 0.00102 0.00000 0.00083 0.00083 2.02455 R12 3.93497 0.03073 0.00000 0.12571 0.12553 4.06050 R13 3.73481 0.02199 0.00000 0.10788 0.10798 3.84279 R14 3.79353 0.01349 0.00000 0.06791 0.06823 3.86176 R15 2.01969 -0.00181 0.00000 0.00085 0.00045 2.02014 R16 2.01086 -0.00189 0.00000 -0.00186 -0.00171 2.00915 R17 2.55524 -0.00968 0.00000 -0.00017 -0.00003 2.55521 R18 2.00996 -0.00072 0.00000 -0.00188 -0.00187 2.00810 R19 2.02418 0.00139 0.00000 0.00085 0.00085 2.02503 A1 2.07630 -0.00317 0.00000 -0.01022 -0.01031 2.06599 A2 2.08627 0.00027 0.00000 -0.00076 -0.00175 2.08452 A3 1.66230 -0.00796 0.00000 0.04674 0.04677 1.70907 A4 2.11473 0.00256 0.00000 0.00552 0.00535 2.12008 A5 1.60937 -0.00029 0.00000 -0.02044 -0.02033 1.58904 A6 1.54285 0.01114 0.00000 0.02162 0.02144 1.56429 A7 1.47214 0.00779 0.00000 -0.04917 -0.04920 1.42294 A8 2.09114 0.00076 0.00000 0.00031 0.00033 2.09147 A9 2.10425 0.00330 0.00000 0.00210 0.00150 2.10574 A10 2.08507 -0.00426 0.00000 -0.00482 -0.00477 2.08030 A11 2.08431 -0.00488 0.00000 -0.00460 -0.00461 2.07970 A12 2.11002 0.00461 0.00000 0.00262 0.00213 2.11215 A13 2.08615 0.00004 0.00000 -0.00043 -0.00045 2.08570 A14 2.09606 0.00236 0.00000 0.00214 0.00135 2.09741 A15 2.11095 0.00155 0.00000 0.00502 0.00497 2.11592 A16 1.52143 0.01111 0.00000 0.03009 0.02990 1.55133 A17 2.07278 -0.00408 0.00000 -0.01050 -0.01048 2.06230 A18 1.62518 -0.00846 0.00000 0.03908 0.03893 1.66410 A19 1.64351 -0.00063 0.00000 -0.03076 -0.03048 1.61303 A20 1.50960 0.00740 0.00000 -0.04220 -0.04227 1.46733 A21 1.78318 0.00586 0.00000 -0.04189 -0.04192 1.74126 A22 1.73159 -0.00300 0.00000 0.05118 0.05112 1.78271 A23 1.71562 0.00140 0.00000 -0.00384 -0.00380 1.71182 A24 2.07838 -0.00374 0.00000 -0.00858 -0.00857 2.06982 A25 2.10399 0.00542 0.00000 0.00344 0.00298 2.10697 A26 2.09824 -0.00133 0.00000 0.00234 0.00202 2.10026 A27 1.41560 0.00383 0.00000 -0.04915 -0.04912 1.36648 A28 1.65955 0.00238 0.00000 0.00472 0.00460 1.66415 A29 1.75926 -0.00570 0.00000 0.04971 0.04963 1.80890 A30 1.38803 0.00189 0.00000 -0.00832 -0.00812 1.37992 A31 2.10115 -0.00208 0.00000 0.00225 0.00159 2.10275 A32 2.10640 0.00490 0.00000 0.00362 0.00336 2.10975 A33 2.07018 -0.00259 0.00000 -0.01116 -0.01153 2.05865 A34 1.38857 0.00570 0.00000 -0.04794 -0.04798 1.34059 D1 1.68752 -0.00340 0.00000 0.00870 0.00833 1.69585 D2 -1.56901 -0.00647 0.00000 -0.04411 -0.04402 -1.61303 D3 0.02153 0.00189 0.00000 0.00733 0.00728 0.02881 D4 -3.05540 0.00122 0.00000 0.04101 0.04092 -3.01448 D5 0.16594 0.00444 0.00000 0.07646 0.07636 0.24230 D6 -0.03134 -0.00231 0.00000 -0.01406 -0.01418 -0.04552 D7 -3.09319 0.00091 0.00000 0.02139 0.02127 -3.07192 D8 1.56764 0.00406 0.00000 -0.02495 -0.02495 1.54269 D9 -1.49420 0.00728 0.00000 0.01050 0.01049 -1.48371 D10 -0.04115 -0.00393 0.00000 -0.01563 -0.01610 -0.05724 D11 -2.12425 0.00007 0.00000 -0.00720 -0.00719 -2.13144 D12 2.04478 -0.00281 0.00000 -0.01353 -0.01309 2.03169 D13 2.09091 -0.00694 0.00000 -0.00150 -0.00146 2.08945 D14 -0.04317 -0.00415 0.00000 -0.01639 -0.01689 -0.06006 D15 -2.09255 -0.00235 0.00000 0.00146 0.00123 -2.09132 D16 3.06864 -0.00223 0.00000 -0.03256 -0.03249 3.03615 D17 0.00652 0.00107 0.00000 0.00261 0.00254 0.00906 D18 0.00652 0.00075 0.00000 0.00253 0.00250 0.00902 D19 -3.05561 0.00405 0.00000 0.03770 0.03753 -3.01808 D20 -0.14472 -0.00322 0.00000 -0.06869 -0.06862 -0.21334 D21 3.08635 -0.00075 0.00000 -0.02414 -0.02389 3.06246 D22 1.46035 -0.00664 0.00000 -0.00618 -0.00627 1.45408 D23 3.07643 0.00031 0.00000 -0.03330 -0.03329 3.04314 D24 0.02432 0.00277 0.00000 0.01125 0.01144 0.03576 D25 -1.60169 -0.00312 0.00000 0.02922 0.02907 -1.57263 D26 1.52024 0.00574 0.00000 0.04677 0.04669 1.56693 D27 1.99215 0.00331 0.00000 0.03051 0.03088 2.02303 D28 -1.70889 0.00361 0.00000 0.00396 0.00408 -1.70481 D29 -1.23698 0.00118 0.00000 -0.01230 -0.01173 -1.24871 D30 -0.02498 -0.00231 0.00000 -0.01071 -0.01068 -0.03567 D31 0.44693 -0.00474 0.00000 -0.02697 -0.02649 0.42044 D32 -2.04763 0.00169 0.00000 0.01958 0.01901 -2.02862 D33 0.04689 0.00466 0.00000 0.02176 0.02244 0.06933 D34 2.12648 -0.00048 0.00000 0.01245 0.01247 2.13895 D35 0.04947 0.00501 0.00000 0.02316 0.02399 0.07346 D36 -2.09053 0.00684 0.00000 0.00762 0.00800 -2.08253 D37 -0.02556 -0.00241 0.00000 -0.01124 -0.01136 -0.03692 D38 -1.40595 0.00226 0.00000 -0.02347 -0.02284 -1.42879 D39 1.81207 -0.00311 0.00000 0.01809 0.01863 1.83071 D40 0.00987 0.00241 0.00000 -0.00102 -0.00093 0.00894 D41 1.85430 -0.00338 0.00000 0.06158 0.06171 1.91601 D42 -1.40088 -0.00116 0.00000 0.00592 0.00583 -1.39505 D43 1.38254 0.00049 0.00000 -0.01798 -0.01786 1.36468 D44 -3.05621 -0.00530 0.00000 0.04461 0.04478 -3.01143 D45 -0.02820 -0.00308 0.00000 -0.01105 -0.01110 -0.03931 D46 -1.83661 0.00553 0.00000 -0.06068 -0.06073 -1.89734 D47 0.00782 -0.00026 0.00000 0.00191 0.00191 0.00973 D48 3.03583 0.00196 0.00000 -0.05375 -0.05398 2.98185 D49 0.02209 0.00194 0.00000 0.00772 0.00775 0.02984 D50 -1.76688 0.00341 0.00000 -0.03065 -0.03104 -1.79792 D51 1.48597 0.00075 0.00000 0.02294 0.02231 1.50828 Item Value Threshold Converged? Maximum Force 0.032226 0.000450 NO RMS Force 0.007260 0.000300 NO Maximum Displacement 0.127039 0.001800 NO RMS Displacement 0.024617 0.001200 NO Predicted change in Energy=-1.331942D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012688 1.422475 -0.524068 2 1 0 -0.176922 0.917840 -1.445210 3 1 0 0.050790 2.491640 -0.533699 4 6 0 -0.085061 0.730048 0.634995 5 1 0 -0.037242 1.250777 1.571505 6 6 0 -0.083670 -0.717401 0.631160 7 1 0 -0.043261 -1.242503 1.565735 8 6 0 0.000262 -1.411273 -0.526930 9 1 0 -0.128273 -0.914055 -1.458764 10 1 0 0.073912 -2.480079 -0.530064 11 6 0 1.883150 -0.636304 -1.348209 12 1 0 1.734537 -1.182735 -2.254914 13 1 0 2.134908 -1.173428 -0.465878 14 6 0 1.888662 0.715841 -1.349590 15 1 0 2.152849 1.254653 -0.472613 16 1 0 1.780199 1.265346 -2.263160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063077 0.000000 3 H 1.071091 1.832908 0.000000 4 C 1.352080 2.090684 2.118374 0.000000 5 H 2.102738 3.038243 2.445275 1.072611 0.000000 6 C 2.432829 2.644621 3.416565 1.447455 2.181772 7 H 3.386786 3.708198 4.284891 2.181509 2.493294 8 C 2.833779 2.509860 3.903245 2.437746 3.389889 9 H 2.519204 1.832591 3.533633 2.662474 3.725226 10 H 3.903520 3.527927 4.971774 3.418706 4.283484 11 C 2.917530 2.582377 3.715509 3.110285 3.971613 12 H 3.582701 2.953255 4.393019 3.914237 4.868538 13 H 3.369609 3.267575 4.216736 3.124644 3.840043 14 C 2.189966 2.077639 2.682706 2.798993 3.539500 15 H 2.172639 2.547002 2.439779 2.551518 2.995819 16 H 2.502714 2.149447 2.735999 3.487842 4.243579 6 7 8 9 10 6 C 0.000000 7 H 1.072751 0.000000 8 C 1.352655 2.099910 0.000000 9 H 2.099629 3.043468 1.063984 0.000000 10 H 2.116674 2.436739 1.071346 1.831883 0.000000 11 C 2.791569 3.545364 2.195528 2.033517 2.709652 12 H 3.442649 4.214439 2.458835 2.043553 2.723212 13 H 2.516652 2.979369 2.148723 2.484972 2.441139 14 C 3.141281 4.008311 2.960986 2.595478 3.765482 15 H 3.179517 3.900455 3.426914 3.298379 4.274752 16 H 3.972704 4.926941 3.653349 3.006511 4.465786 11 12 13 14 15 11 C 0.000000 12 H 1.069012 0.000000 13 H 1.063199 1.833312 0.000000 14 C 1.352157 2.109018 2.100219 0.000000 15 H 2.101219 3.048350 2.428156 1.062639 0.000000 16 H 2.112820 2.448521 3.050190 1.071602 1.828946 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287702 1.433214 0.506903 2 1 0 -0.208081 0.883083 1.269588 3 1 0 0.146177 2.494300 0.470819 4 6 0 1.218892 0.818886 -0.257038 5 1 0 1.805690 1.392722 -0.947599 6 6 0 1.337403 -0.623709 -0.258508 7 1 0 2.016313 -1.091659 -0.944729 8 6 0 0.515856 -1.391333 0.493480 9 1 0 -0.097078 -0.945911 1.240455 10 1 0 0.552325 -2.460767 0.440904 11 6 0 -1.449855 -0.778465 -0.268568 12 1 0 -1.942801 -1.370255 0.472766 13 1 0 -0.954901 -1.273817 -1.068592 14 6 0 -1.568851 0.568446 -0.268557 15 1 0 -1.177233 1.144138 -1.071312 16 1 0 -2.187294 1.065935 0.451418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5004433 3.7608976 2.3843403 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1782055622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_HESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 0.001083 -0.004320 0.017130 Ang= 2.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724321. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.575491852 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0005 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 -0.022740257 -0.005761068 0.017896828 2 1 -0.018588417 0.010335527 -0.001917068 3 1 0.000735241 0.000673589 -0.002185812 4 6 -0.009124888 -0.011054054 -0.005839309 5 1 0.000836748 -0.001264782 0.001323393 6 6 -0.009836396 0.010328718 -0.006519639 7 1 0.000609327 0.001344067 0.001419358 8 6 -0.023220437 0.006837700 0.019088487 9 1 -0.021074403 -0.010214441 -0.000150511 10 1 0.001037317 -0.000645474 -0.002308476 11 6 0.030315561 0.017685777 -0.002864636 12 1 0.006034520 -0.003334823 -0.001973235 13 1 0.018163547 -0.002232189 -0.007072143 14 6 0.027788441 -0.016578166 -0.003464281 15 1 0.017425795 0.001871297 -0.005258676 16 1 0.001638301 0.002008323 -0.000174281 ------------------------------------------------------------------- Cartesian Forces: Max 0.030315561 RMS 0.011554880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025893671 RMS 0.005706070 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00534 0.00748 0.00808 0.01542 0.01602 Eigenvalues --- 0.01688 0.01806 0.01977 0.02173 0.02418 Eigenvalues --- 0.02461 0.02570 0.02824 0.03478 0.03620 Eigenvalues --- 0.05314 0.06242 0.06428 0.06988 0.07423 Eigenvalues --- 0.08876 0.09127 0.10197 0.12208 0.12544 Eigenvalues --- 0.13837 0.14046 0.20056 0.20850 0.31931 Eigenvalues --- 0.32982 0.34630 0.38111 0.38846 0.40539 Eigenvalues --- 0.40580 0.40626 0.40786 0.40815 0.54272 Eigenvalues --- 0.54742 0.57011 Eigenvectors required to have negative eigenvalues: D41 D46 D5 A7 A29 1 0.24727 -0.24568 0.23506 -0.23161 0.22669 A22 A3 D20 A34 A27 1 0.22617 0.22076 -0.21667 -0.21590 -0.21450 RFO step: Lambda0=5.849859726D-03 Lambda=-3.43022739D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.02424224 RMS(Int)= 0.00068284 Iteration 2 RMS(Cart)= 0.00058363 RMS(Int)= 0.00031226 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00031226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00892 0.00085 0.00000 -0.00011 -0.00007 2.00886 R2 2.02407 0.00074 0.00000 0.00071 0.00071 2.02478 R3 2.55506 -0.00436 0.00000 0.00335 0.00321 2.55827 R4 4.10569 0.02589 0.00000 0.12438 0.12418 4.22988 R5 3.92617 0.02258 0.00000 0.12337 0.12353 4.04970 R6 2.02694 0.00058 0.00000 0.00094 0.00094 2.02788 R7 2.73529 -0.01321 0.00000 -0.02872 -0.02889 2.70640 R8 2.02721 0.00060 0.00000 0.00092 0.00092 2.02813 R9 2.55615 -0.00411 0.00000 0.00272 0.00268 2.55883 R10 2.01064 0.00202 0.00000 -0.00137 -0.00137 2.00927 R11 2.02455 0.00072 0.00000 0.00067 0.00067 2.02522 R12 4.06050 0.02468 0.00000 0.12242 0.12220 4.18270 R13 3.84279 0.01819 0.00000 0.10516 0.10531 3.94811 R14 3.86176 0.01148 0.00000 0.06722 0.06752 3.92928 R15 2.02014 -0.00087 0.00000 0.00097 0.00057 2.02071 R16 2.00915 -0.00077 0.00000 -0.00064 -0.00046 2.00870 R17 2.55521 -0.00656 0.00000 0.00463 0.00480 2.56001 R18 2.00810 0.00019 0.00000 -0.00045 -0.00041 2.00769 R19 2.02503 0.00101 0.00000 0.00064 0.00064 2.02567 A1 2.06599 -0.00241 0.00000 -0.01034 -0.01045 2.05554 A2 2.08452 0.00022 0.00000 0.00005 -0.00089 2.08363 A3 1.70907 -0.00613 0.00000 0.05147 0.05144 1.76052 A4 2.12008 0.00189 0.00000 0.00224 0.00202 2.12211 A5 1.58904 -0.00005 0.00000 -0.02016 -0.01998 1.56907 A6 1.56429 0.00795 0.00000 0.01704 0.01679 1.58108 A7 1.42294 0.00601 0.00000 -0.05434 -0.05435 1.36859 A8 2.09147 0.00044 0.00000 -0.00158 -0.00155 2.08992 A9 2.10574 0.00276 0.00000 0.00096 0.00039 2.10613 A10 2.08030 -0.00342 0.00000 -0.00271 -0.00265 2.07765 A11 2.07970 -0.00386 0.00000 -0.00249 -0.00250 2.07720 A12 2.11215 0.00366 0.00000 0.00069 0.00021 2.11236 A13 2.08570 -0.00004 0.00000 -0.00155 -0.00156 2.08414 A14 2.09741 0.00184 0.00000 0.00177 0.00092 2.09833 A15 2.11592 0.00115 0.00000 0.00267 0.00255 2.11847 A16 1.55133 0.00801 0.00000 0.02632 0.02605 1.57738 A17 2.06230 -0.00315 0.00000 -0.00980 -0.00977 2.05253 A18 1.66410 -0.00656 0.00000 0.04495 0.04476 1.70886 A19 1.61303 -0.00029 0.00000 -0.03021 -0.02984 1.58319 A20 1.46733 0.00576 0.00000 -0.04895 -0.04900 1.41833 A21 1.74126 0.00465 0.00000 -0.04688 -0.04692 1.69434 A22 1.78271 -0.00253 0.00000 0.05768 0.05758 1.84029 A23 1.71182 0.00139 0.00000 -0.00433 -0.00426 1.70757 A24 2.06982 -0.00291 0.00000 -0.00706 -0.00707 2.06274 A25 2.10697 0.00430 0.00000 0.00072 0.00013 2.10710 A26 2.10026 -0.00096 0.00000 0.00121 0.00071 2.10098 A27 1.36648 0.00305 0.00000 -0.05540 -0.05536 1.31112 A28 1.66415 0.00212 0.00000 0.00522 0.00512 1.66927 A29 1.80890 -0.00448 0.00000 0.05531 0.05521 1.86410 A30 1.37992 0.00110 0.00000 -0.01160 -0.01139 1.36853 A31 2.10275 -0.00161 0.00000 0.00058 -0.00024 2.10251 A32 2.10975 0.00384 0.00000 0.00071 0.00039 2.11015 A33 2.05865 -0.00193 0.00000 -0.00969 -0.01003 2.04862 A34 1.34059 0.00441 0.00000 -0.05349 -0.05353 1.28706 D1 1.69585 -0.00241 0.00000 0.01193 0.01153 1.70738 D2 -1.61303 -0.00424 0.00000 -0.04091 -0.04092 -1.65395 D3 0.02881 0.00152 0.00000 0.00853 0.00847 0.03728 D4 -3.01448 0.00065 0.00000 0.04252 0.04244 -2.97203 D5 0.24230 0.00309 0.00000 0.07638 0.07624 0.31855 D6 -0.04552 -0.00167 0.00000 -0.01324 -0.01331 -0.05883 D7 -3.07192 0.00077 0.00000 0.02061 0.02049 -3.05144 D8 1.54269 0.00315 0.00000 -0.02644 -0.02643 1.51626 D9 -1.48371 0.00560 0.00000 0.00741 0.00737 -1.47635 D10 -0.05724 -0.00333 0.00000 -0.01904 -0.01954 -0.07679 D11 -2.13144 -0.00028 0.00000 -0.01016 -0.01016 -2.14160 D12 2.03169 -0.00231 0.00000 -0.01262 -0.01222 2.01947 D13 2.08945 -0.00570 0.00000 -0.00261 -0.00244 2.08701 D14 -0.06006 -0.00352 0.00000 -0.02002 -0.02058 -0.08064 D15 -2.09132 -0.00215 0.00000 -0.00271 -0.00287 -2.09419 D16 3.03615 -0.00162 0.00000 -0.03144 -0.03138 3.00477 D17 0.00906 0.00079 0.00000 0.00259 0.00253 0.01159 D18 0.00902 0.00055 0.00000 0.00213 0.00212 0.01114 D19 -3.01808 0.00297 0.00000 0.03615 0.03602 -2.98205 D20 -0.21334 -0.00230 0.00000 -0.07095 -0.07081 -0.28416 D21 3.06246 -0.00065 0.00000 -0.02290 -0.02264 3.03982 D22 1.45408 -0.00516 0.00000 -0.00354 -0.00359 1.45049 D23 3.04314 0.00037 0.00000 -0.03675 -0.03672 3.00642 D24 0.03576 0.00202 0.00000 0.01129 0.01145 0.04721 D25 -1.57263 -0.00249 0.00000 0.03066 0.03051 -1.54212 D26 1.56693 0.00387 0.00000 0.04578 0.04573 1.61266 D27 2.02303 0.00190 0.00000 0.02995 0.03039 2.05342 D28 -1.70481 0.00258 0.00000 0.00010 0.00024 -1.70457 D29 -1.24871 0.00061 0.00000 -0.01572 -0.01509 -1.26380 D30 -0.03567 -0.00181 0.00000 -0.01129 -0.01124 -0.04690 D31 0.42044 -0.00378 0.00000 -0.02711 -0.02657 0.39386 D32 -2.02862 0.00146 0.00000 0.01857 0.01799 -2.01063 D33 0.06933 0.00388 0.00000 0.02433 0.02505 0.09438 D34 2.13895 0.00001 0.00000 0.01499 0.01498 2.15393 D35 0.07346 0.00422 0.00000 0.02613 0.02703 0.10049 D36 -2.08253 0.00555 0.00000 0.00831 0.00865 -2.07388 D37 -0.03692 -0.00193 0.00000 -0.01221 -0.01238 -0.04930 D38 -1.42879 0.00206 0.00000 -0.02709 -0.02644 -1.45523 D39 1.83071 -0.00233 0.00000 0.02206 0.02272 1.85342 D40 0.00894 0.00171 0.00000 -0.00187 -0.00179 0.00715 D41 1.91601 -0.00276 0.00000 0.06809 0.06819 1.98420 D42 -1.39505 -0.00080 0.00000 0.00857 0.00847 -1.38658 D43 1.36468 0.00020 0.00000 -0.01856 -0.01842 1.34627 D44 -3.01143 -0.00427 0.00000 0.05140 0.05156 -2.95987 D45 -0.03931 -0.00231 0.00000 -0.00812 -0.00816 -0.04747 D46 -1.89734 0.00418 0.00000 -0.06929 -0.06932 -1.96666 D47 0.00973 -0.00029 0.00000 0.00067 0.00066 0.01038 D48 2.98185 0.00167 0.00000 -0.05886 -0.05907 2.92279 D49 0.02984 0.00157 0.00000 0.00916 0.00921 0.03905 D50 -1.79792 0.00263 0.00000 -0.03468 -0.03517 -1.83308 D51 1.50828 0.00018 0.00000 0.02219 0.02156 1.52984 Item Value Threshold Converged? Maximum Force 0.025894 0.000450 NO RMS Force 0.005706 0.000300 NO Maximum Displacement 0.125277 0.001800 NO RMS Displacement 0.024242 0.001200 NO Predicted change in Energy=-9.604481D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017601 1.417550 -0.526658 2 1 0 -0.235836 0.928954 -1.445192 3 1 0 0.064232 2.485840 -0.536527 4 6 0 -0.107737 0.723938 0.632436 5 1 0 -0.043275 1.242630 1.569648 6 6 0 -0.105619 -0.708221 0.628883 7 1 0 -0.050023 -1.231021 1.564528 8 6 0 -0.000354 -1.403194 -0.528462 9 1 0 -0.175542 -0.921372 -1.459956 10 1 0 0.094615 -2.470673 -0.531707 11 6 0 1.891317 -0.640412 -1.341165 12 1 0 1.730767 -1.184977 -2.247310 13 1 0 2.201201 -1.179950 -0.479335 14 6 0 1.893743 0.714280 -1.338875 15 1 0 2.214047 1.250916 -0.479709 16 1 0 1.778217 1.266553 -2.250303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063041 0.000000 3 H 1.071465 1.827459 0.000000 4 C 1.353780 2.091645 2.121401 0.000000 5 H 2.103748 3.037225 2.448081 1.073109 0.000000 6 C 2.421142 2.645579 3.404270 1.432166 2.166736 7 H 3.374765 3.709236 4.271128 2.166562 2.473665 8 C 2.820797 2.516894 3.889578 2.425677 3.377024 9 H 2.523202 1.851367 3.538264 2.662659 3.725440 10 H 3.889845 3.535691 4.956608 3.406129 4.268878 11 C 2.922773 2.645470 3.709331 3.122942 3.970054 12 H 3.576392 2.996602 4.379385 3.913693 4.858978 13 H 3.416479 3.364447 4.243575 3.192494 3.886502 14 C 2.192606 2.143010 2.670075 2.809285 3.534219 15 H 2.238354 2.652875 2.479914 2.627785 3.048842 16 H 2.493735 2.195128 2.713197 3.487325 4.232072 6 7 8 9 10 6 C 0.000000 7 H 1.073238 0.000000 8 C 1.354074 2.100647 0.000000 9 H 2.100850 3.042883 1.063261 0.000000 10 H 2.119740 2.439642 1.071700 1.826188 0.000000 11 C 2.805965 3.544103 2.195618 2.089248 2.689463 12 H 3.445591 4.207545 2.449252 2.079285 2.696906 13 H 2.602325 3.041051 2.213390 2.584064 2.471116 14 C 3.145319 3.999021 2.954330 2.640446 3.745972 15 H 3.232344 3.932547 3.456913 3.374886 4.283097 16 H 3.967151 4.912562 3.640824 3.037901 4.444654 11 12 13 14 15 11 C 0.000000 12 H 1.069311 0.000000 13 H 1.062958 1.829500 0.000000 14 C 1.354697 2.111633 2.102724 0.000000 15 H 2.103184 3.048204 2.430900 1.062422 0.000000 16 H 2.115618 2.451991 3.049692 1.071938 1.823512 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329215 1.421590 0.502165 2 1 0 -0.130759 0.904455 1.309043 3 1 0 0.201007 2.484188 0.452316 4 6 0 1.246846 0.781516 -0.260055 5 1 0 1.827416 1.335885 -0.972218 6 6 0 1.327489 -0.648378 -0.259813 7 1 0 1.974810 -1.133375 -0.965216 8 6 0 0.482395 -1.395018 0.489761 9 1 0 -0.074606 -0.945768 1.276175 10 1 0 0.475716 -2.464725 0.424777 11 6 0 -1.476761 -0.746467 -0.259792 12 1 0 -1.965736 -1.321357 0.497724 13 1 0 -1.060911 -1.261865 -1.091244 14 6 0 -1.556940 0.605852 -0.262368 15 1 0 -1.213962 1.164201 -1.098642 16 1 0 -2.146437 1.123784 0.467900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5194144 3.7284294 2.3818826 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9126312559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_HESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.000996 -0.004004 0.012548 Ang= 1.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724293. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.585150500 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0006 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 -0.017994003 -0.003937755 0.012794538 2 1 -0.014544727 0.008603735 -0.002720402 3 1 0.000241130 0.000528612 -0.001465017 4 6 -0.006000438 -0.006017319 -0.003536896 5 1 0.000525987 -0.000952046 0.000954261 6 6 -0.006368773 0.005429843 -0.004045571 7 1 0.000327665 0.001038068 0.001040597 8 6 -0.018185159 0.004864754 0.013863913 9 1 -0.017820513 -0.008587174 -0.001031122 10 1 0.000258803 -0.000507645 -0.001567828 11 6 0.022775012 0.013719937 -0.001637623 12 1 0.005522279 -0.002808964 -0.001939544 13 1 0.014790337 -0.002516932 -0.004895413 14 6 0.021410855 -0.012327308 -0.002567757 15 1 0.014150846 0.002049398 -0.003106432 16 1 0.000910698 0.001420798 -0.000139701 ------------------------------------------------------------------- Cartesian Forces: Max 0.022775012 RMS 0.008839353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019991084 RMS 0.004302469 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00652 0.00748 0.00806 0.01539 0.01581 Eigenvalues --- 0.01679 0.01803 0.01972 0.02170 0.02414 Eigenvalues --- 0.02460 0.02569 0.02835 0.03469 0.03644 Eigenvalues --- 0.05296 0.06195 0.06389 0.06919 0.07304 Eigenvalues --- 0.08789 0.09046 0.10104 0.12168 0.12448 Eigenvalues --- 0.13753 0.13973 0.19962 0.20839 0.31660 Eigenvalues --- 0.32741 0.34560 0.38013 0.38807 0.40538 Eigenvalues --- 0.40578 0.40618 0.40784 0.40815 0.54189 Eigenvalues --- 0.54694 0.56969 Eigenvectors required to have negative eigenvalues: D41 D46 D5 A7 A22 1 0.24903 -0.24778 0.23632 -0.22845 0.22741 A29 D20 D44 A3 D48 1 0.22334 -0.21912 0.21828 0.21800 -0.21784 RFO step: Lambda0=3.353572079D-03 Lambda=-2.41774924D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.02348772 RMS(Int)= 0.00061454 Iteration 2 RMS(Cart)= 0.00050027 RMS(Int)= 0.00028716 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00028716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00886 0.00100 0.00000 0.00198 0.00201 2.01087 R2 2.02478 0.00056 0.00000 0.00108 0.00108 2.02586 R3 2.55827 -0.00219 0.00000 0.00334 0.00323 2.56150 R4 4.22988 0.01999 0.00000 0.12679 0.12664 4.35652 R5 4.04970 0.01760 0.00000 0.12428 0.12438 4.17408 R6 2.02788 0.00040 0.00000 0.00081 0.00081 2.02869 R7 2.70640 -0.00701 0.00000 -0.01334 -0.01346 2.69295 R8 2.02813 0.00042 0.00000 0.00074 0.00074 2.02887 R9 2.55883 -0.00206 0.00000 0.00262 0.00261 2.56144 R10 2.00927 0.00184 0.00000 0.00052 0.00055 2.00982 R11 2.02522 0.00053 0.00000 0.00094 0.00094 2.02615 R12 4.18270 0.01910 0.00000 0.12774 0.12756 4.31026 R13 3.94811 0.01459 0.00000 0.11540 0.11547 4.06357 R14 3.92928 0.00947 0.00000 0.07920 0.07955 4.00883 R15 2.02071 -0.00011 0.00000 0.00155 0.00112 2.02182 R16 2.00870 -0.00001 0.00000 0.00107 0.00122 2.00992 R17 2.56001 -0.00362 0.00000 0.00457 0.00469 2.56470 R18 2.00769 0.00080 0.00000 0.00188 0.00192 2.00961 R19 2.02567 0.00075 0.00000 0.00076 0.00076 2.02643 A1 2.05554 -0.00185 0.00000 -0.01212 -0.01233 2.04321 A2 2.08363 0.00028 0.00000 0.00347 0.00285 2.08648 A3 1.76052 -0.00442 0.00000 0.04455 0.04448 1.80500 A4 2.12211 0.00132 0.00000 -0.00095 -0.00115 2.12095 A5 1.56907 0.00025 0.00000 -0.01188 -0.01163 1.55744 A6 1.58108 0.00528 0.00000 0.01077 0.01040 1.59147 A7 1.36859 0.00436 0.00000 -0.04741 -0.04745 1.32114 A8 2.08992 0.00026 0.00000 -0.00121 -0.00119 2.08873 A9 2.10613 0.00223 0.00000 0.00265 0.00228 2.10841 A10 2.07765 -0.00268 0.00000 -0.00484 -0.00479 2.07286 A11 2.07720 -0.00296 0.00000 -0.00453 -0.00453 2.07267 A12 2.11236 0.00277 0.00000 0.00149 0.00123 2.11360 A13 2.08414 -0.00002 0.00000 -0.00036 -0.00038 2.08376 A14 2.09833 0.00145 0.00000 0.00368 0.00309 2.10142 A15 2.11847 0.00082 0.00000 0.00019 -0.00001 2.11845 A16 1.57738 0.00540 0.00000 0.01933 0.01888 1.59626 A17 2.05253 -0.00242 0.00000 -0.01104 -0.01118 2.04135 A18 1.70886 -0.00476 0.00000 0.04203 0.04183 1.75069 A19 1.58319 0.00004 0.00000 -0.02093 -0.02046 1.56272 A20 1.41833 0.00416 0.00000 -0.04633 -0.04635 1.37198 A21 1.69434 0.00339 0.00000 -0.04404 -0.04409 1.65025 A22 1.84029 -0.00197 0.00000 0.05236 0.05224 1.89253 A23 1.70757 0.00145 0.00000 0.00110 0.00114 1.70870 A24 2.06274 -0.00227 0.00000 -0.00861 -0.00854 2.05420 A25 2.10710 0.00338 0.00000 0.00157 0.00096 2.10806 A26 2.10098 -0.00069 0.00000 -0.00050 -0.00112 2.09985 A27 1.31112 0.00226 0.00000 -0.05069 -0.05072 1.26040 A28 1.66927 0.00198 0.00000 0.00947 0.00935 1.67862 A29 1.86410 -0.00334 0.00000 0.04885 0.04876 1.91286 A30 1.36853 0.00049 0.00000 -0.01411 -0.01390 1.35463 A31 2.10251 -0.00119 0.00000 -0.00200 -0.00281 2.09969 A32 2.11015 0.00292 0.00000 0.00067 0.00040 2.11055 A33 2.04862 -0.00141 0.00000 -0.00897 -0.00912 2.03950 A34 1.28706 0.00320 0.00000 -0.04771 -0.04777 1.23930 D1 1.70738 -0.00139 0.00000 0.01817 0.01769 1.72507 D2 -1.65395 -0.00247 0.00000 -0.02943 -0.02963 -1.68358 D3 0.03728 0.00120 0.00000 0.01045 0.01030 0.04758 D4 -2.97203 0.00039 0.00000 0.03925 0.03919 -2.93284 D5 0.31855 0.00220 0.00000 0.06624 0.06614 0.38469 D6 -0.05883 -0.00115 0.00000 -0.01164 -0.01171 -0.07054 D7 -3.05144 0.00066 0.00000 0.01536 0.01524 -3.03619 D8 1.51626 0.00240 0.00000 -0.01898 -0.01899 1.49727 D9 -1.47635 0.00422 0.00000 0.00802 0.00796 -1.46838 D10 -0.07679 -0.00278 0.00000 -0.02418 -0.02461 -0.10140 D11 -2.14160 -0.00050 0.00000 -0.01371 -0.01385 -2.15545 D12 2.01947 -0.00184 0.00000 -0.01268 -0.01255 2.00692 D13 2.08701 -0.00448 0.00000 -0.00773 -0.00747 2.07954 D14 -0.08064 -0.00294 0.00000 -0.02550 -0.02601 -0.10665 D15 -2.09419 -0.00186 0.00000 -0.00867 -0.00872 -2.10291 D16 3.00477 -0.00118 0.00000 -0.02540 -0.02530 2.97947 D17 0.01159 0.00054 0.00000 0.00102 0.00099 0.01257 D18 0.01114 0.00038 0.00000 0.00111 0.00111 0.01225 D19 -2.98205 0.00209 0.00000 0.02753 0.02740 -2.95465 D20 -0.28416 -0.00173 0.00000 -0.06394 -0.06381 -0.34797 D21 3.03982 -0.00056 0.00000 -0.01601 -0.01578 3.02404 D22 1.45049 -0.00392 0.00000 -0.00329 -0.00332 1.44717 D23 3.00642 0.00023 0.00000 -0.03706 -0.03701 2.96941 D24 0.04721 0.00140 0.00000 0.01087 0.01102 0.05823 D25 -1.54212 -0.00195 0.00000 0.02359 0.02348 -1.51864 D26 1.61266 0.00236 0.00000 0.03592 0.03596 1.64862 D27 2.05342 0.00085 0.00000 0.01964 0.02013 2.07355 D28 -1.70457 0.00155 0.00000 -0.00916 -0.00895 -1.71351 D29 -1.26380 0.00004 0.00000 -0.02543 -0.02478 -1.28858 D30 -0.04690 -0.00141 0.00000 -0.01256 -0.01242 -0.05932 D31 0.39386 -0.00292 0.00000 -0.02884 -0.02825 0.36561 D32 -2.01063 0.00125 0.00000 0.01796 0.01766 -1.99297 D33 0.09438 0.00319 0.00000 0.02866 0.02933 0.12371 D34 2.15393 0.00033 0.00000 0.01773 0.01786 2.17179 D35 0.10049 0.00350 0.00000 0.03089 0.03175 0.13224 D36 -2.07388 0.00433 0.00000 0.01224 0.01244 -2.06144 D37 -0.04930 -0.00153 0.00000 -0.01393 -0.01403 -0.06334 D38 -1.45523 0.00174 0.00000 -0.02576 -0.02509 -1.48032 D39 1.85342 -0.00145 0.00000 0.02466 0.02523 1.87865 D40 0.00715 0.00115 0.00000 -0.00240 -0.00234 0.00481 D41 1.98420 -0.00199 0.00000 0.06270 0.06271 2.04691 D42 -1.38658 -0.00057 0.00000 0.00846 0.00835 -1.37824 D43 1.34627 0.00011 0.00000 -0.01448 -0.01434 1.33193 D44 -2.95987 -0.00304 0.00000 0.05062 0.05072 -2.90915 D45 -0.04747 -0.00162 0.00000 -0.00362 -0.00365 -0.05112 D46 -1.96666 0.00283 0.00000 -0.06717 -0.06715 -2.03381 D47 0.01038 -0.00031 0.00000 -0.00207 -0.00209 0.00830 D48 2.92279 0.00111 0.00000 -0.05631 -0.05646 2.86633 D49 0.03905 0.00126 0.00000 0.01136 0.01133 0.05037 D50 -1.83308 0.00173 0.00000 -0.03428 -0.03469 -1.86777 D51 1.52984 -0.00020 0.00000 0.01690 0.01635 1.54618 Item Value Threshold Converged? Maximum Force 0.019991 0.000450 NO RMS Force 0.004302 0.000300 NO Maximum Displacement 0.122688 0.001800 NO RMS Displacement 0.023469 0.001200 NO Predicted change in Energy=-7.745376D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025436 1.418296 -0.529380 2 1 0 -0.291154 0.951123 -1.447784 3 1 0 0.069085 2.486144 -0.534714 4 6 0 -0.127209 0.721631 0.628917 5 1 0 -0.048279 1.236608 1.567560 6 6 0 -0.123651 -0.703407 0.626112 7 1 0 -0.053616 -1.221568 1.563817 8 6 0 -0.004197 -1.400979 -0.529907 9 1 0 -0.224611 -0.939327 -1.462345 10 1 0 0.106128 -2.467482 -0.529543 11 6 0 1.901553 -0.644262 -1.334417 12 1 0 1.733229 -1.188020 -2.240335 13 1 0 2.266125 -1.184623 -0.493969 14 6 0 1.901560 0.712907 -1.328710 15 1 0 2.273090 1.245962 -0.486856 16 1 0 1.779537 1.267839 -2.238148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064106 0.000000 3 H 1.072037 1.822020 0.000000 4 C 1.355489 2.095765 2.122752 0.000000 5 H 2.104920 3.038551 2.448402 1.073537 0.000000 6 C 2.417940 2.658303 3.399692 1.425045 2.157698 7 H 3.369146 3.721123 4.262161 2.157655 2.458184 8 C 2.819355 2.541107 3.887816 2.421462 3.370189 9 H 2.543321 1.891677 3.560984 2.672386 3.734449 10 H 3.888005 3.562003 4.953768 3.401018 4.259339 11 C 2.935221 2.714051 3.714419 3.136275 3.970011 12 H 3.579546 3.049950 4.379269 3.916708 4.853107 13 H 3.468097 3.465668 4.278222 3.259252 3.933030 14 C 2.202230 2.208827 2.670723 2.819270 3.530512 15 H 2.305370 2.754207 2.529423 2.698390 3.099914 16 H 2.490071 2.238916 2.703997 3.486271 4.222002 6 7 8 9 10 6 C 0.000000 7 H 1.073632 0.000000 8 C 1.355454 2.101978 0.000000 9 H 2.104164 3.044102 1.063553 0.000000 10 H 2.121391 2.441307 1.072195 1.820650 0.000000 11 C 2.819331 3.543406 2.202667 2.150350 2.682444 12 H 3.449546 4.203036 2.447359 2.121380 2.685384 13 H 2.682756 3.101136 2.280891 2.683596 2.512485 14 C 3.150993 3.991443 2.956097 2.695986 3.738599 15 H 3.283765 3.963273 3.492018 3.459130 4.299677 16 H 3.963827 4.900259 3.636260 3.080595 4.435342 11 12 13 14 15 11 C 0.000000 12 H 1.069903 0.000000 13 H 1.063605 1.825865 0.000000 14 C 1.357181 2.114928 2.104833 0.000000 15 H 2.104601 3.048017 2.430606 1.063438 0.000000 16 H 2.118431 2.456297 3.048525 1.072342 1.819642 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364590 1.416844 0.499353 2 1 0 -0.060084 0.933305 1.346799 3 1 0 0.250185 2.480911 0.436632 4 6 0 1.266579 0.754736 -0.265748 5 1 0 1.838088 1.292096 -0.998622 6 6 0 1.318829 -0.669351 -0.264618 7 1 0 1.937255 -1.164071 -0.989524 8 6 0 0.461190 -1.400833 0.488139 9 1 0 -0.042862 -0.957998 1.313351 10 1 0 0.424330 -2.469737 0.412715 11 6 0 -1.499965 -0.722499 -0.250426 12 1 0 -1.983214 -1.285102 0.520704 13 1 0 -1.160373 -1.250698 -1.108877 14 6 0 -1.550077 0.633745 -0.256043 15 1 0 -1.257285 1.177942 -1.121504 16 1 0 -2.112920 1.167499 0.484384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5093147 3.6911904 2.3712296 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3094898450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_HESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.000943 -0.004621 0.009516 Ang= 1.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724308. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.592923921 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0009 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 -0.014554777 -0.002636869 0.009286929 2 1 -0.010267499 0.006577512 -0.002676680 3 1 0.000091160 0.000370851 -0.000812133 4 6 -0.003629214 -0.004722832 -0.002317136 5 1 0.000323620 -0.000667094 0.000606303 6 6 -0.003830256 0.004361440 -0.002631308 7 1 0.000172350 0.000740506 0.000668478 8 6 -0.014274828 0.003270962 0.010100323 9 1 -0.013965605 -0.006601081 -0.001271860 10 1 -0.000153851 -0.000390295 -0.000878182 11 6 0.016973955 0.010947532 -0.001093939 12 1 0.004653935 -0.002111605 -0.001751383 13 1 0.011110982 -0.002504580 -0.003246368 14 6 0.016650279 -0.009515186 -0.002110460 15 1 0.010522674 0.001994724 -0.001815862 16 1 0.000177076 0.000886014 -0.000056721 ------------------------------------------------------------------- Cartesian Forces: Max 0.016973955 RMS 0.006727468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014906819 RMS 0.003208892 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00339 0.00747 0.00803 0.01535 0.01573 Eigenvalues --- 0.01676 0.01801 0.01966 0.02167 0.02418 Eigenvalues --- 0.02439 0.02564 0.02822 0.03411 0.03565 Eigenvalues --- 0.05276 0.06120 0.06296 0.06826 0.07180 Eigenvalues --- 0.08693 0.08946 0.09996 0.12094 0.12335 Eigenvalues --- 0.13674 0.13866 0.19860 0.20711 0.31335 Eigenvalues --- 0.32463 0.34476 0.37894 0.38762 0.40536 Eigenvalues --- 0.40575 0.40611 0.40782 0.40814 0.54104 Eigenvalues --- 0.54652 0.56961 Eigenvectors required to have negative eigenvalues: D41 D5 D46 A7 A22 1 0.24633 0.24094 -0.23979 -0.22618 0.22483 D20 A29 D44 D48 A3 1 -0.22300 0.21799 0.21698 -0.21660 0.21657 RFO step: Lambda0=3.649968749D-03 Lambda=-1.66493521D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.02383252 RMS(Int)= 0.00077651 Iteration 2 RMS(Cart)= 0.00066006 RMS(Int)= 0.00036911 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00036911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01087 0.00098 0.00000 0.00207 0.00211 2.01298 R2 2.02586 0.00038 0.00000 0.00079 0.00079 2.02664 R3 2.56150 -0.00132 0.00000 0.00881 0.00863 2.57014 R4 4.35652 0.01491 0.00000 0.11043 0.11022 4.46674 R5 4.17408 0.01307 0.00000 0.11013 0.11028 4.28436 R6 2.02869 0.00023 0.00000 0.00055 0.00055 2.02924 R7 2.69295 -0.00518 0.00000 -0.02869 -0.02890 2.66405 R8 2.02887 0.00024 0.00000 0.00047 0.00047 2.02934 R9 2.56144 -0.00118 0.00000 0.00841 0.00837 2.56981 R10 2.00982 0.00168 0.00000 0.00075 0.00079 2.01062 R11 2.02615 0.00037 0.00000 0.00064 0.00064 2.02679 R12 4.31026 0.01428 0.00000 0.11466 0.11438 4.42464 R13 4.06357 0.01121 0.00000 0.10520 0.10539 4.16896 R14 4.00883 0.00756 0.00000 0.07741 0.07775 4.08658 R15 2.02182 0.00021 0.00000 0.00087 0.00041 2.02224 R16 2.00992 0.00039 0.00000 0.00149 0.00172 2.01164 R17 2.56470 -0.00253 0.00000 0.01175 0.01197 2.57667 R18 2.00961 0.00089 0.00000 0.00178 0.00186 2.01147 R19 2.02643 0.00049 0.00000 0.00044 0.00044 2.02688 A1 2.04321 -0.00123 0.00000 -0.01024 -0.01040 2.03281 A2 2.08648 0.00030 0.00000 0.00098 0.00009 2.08657 A3 1.80500 -0.00335 0.00000 0.05573 0.05563 1.86063 A4 2.12095 0.00080 0.00000 -0.00382 -0.00407 2.11688 A5 1.55744 0.00027 0.00000 -0.01813 -0.01787 1.53957 A6 1.59147 0.00353 0.00000 0.01055 0.01016 1.60164 A7 1.32114 0.00328 0.00000 -0.05935 -0.05933 1.26181 A8 2.08873 0.00006 0.00000 -0.00359 -0.00352 2.08521 A9 2.10841 0.00176 0.00000 -0.00132 -0.00187 2.10654 A10 2.07286 -0.00196 0.00000 0.00039 0.00048 2.07334 A11 2.07267 -0.00214 0.00000 0.00054 0.00055 2.07322 A12 2.11360 0.00210 0.00000 -0.00231 -0.00271 2.11089 A13 2.08376 -0.00011 0.00000 -0.00282 -0.00282 2.08094 A14 2.10142 0.00106 0.00000 0.00052 -0.00041 2.10101 A15 2.11845 0.00050 0.00000 -0.00228 -0.00258 2.11587 A16 1.59626 0.00362 0.00000 0.01920 0.01873 1.61499 A17 2.04135 -0.00165 0.00000 -0.00890 -0.00896 2.03239 A18 1.75069 -0.00348 0.00000 0.05461 0.05438 1.80507 A19 1.56272 0.00017 0.00000 -0.02652 -0.02600 1.53672 A20 1.37198 0.00304 0.00000 -0.06006 -0.06003 1.31195 A21 1.65025 0.00252 0.00000 -0.05630 -0.05625 1.59401 A22 1.89253 -0.00159 0.00000 0.06501 0.06482 1.95735 A23 1.70870 0.00112 0.00000 -0.00412 -0.00401 1.70469 A24 2.05420 -0.00162 0.00000 -0.00740 -0.00750 2.04670 A25 2.10806 0.00246 0.00000 -0.00442 -0.00530 2.10276 A26 2.09985 -0.00041 0.00000 -0.00067 -0.00160 2.09825 A27 1.26040 0.00174 0.00000 -0.06292 -0.06292 1.19748 A28 1.67862 0.00143 0.00000 0.00629 0.00616 1.68478 A29 1.91286 -0.00254 0.00000 0.05995 0.05980 1.97266 A30 1.35463 0.00019 0.00000 -0.01445 -0.01422 1.34040 A31 2.09969 -0.00073 0.00000 -0.00191 -0.00306 2.09663 A32 2.11055 0.00207 0.00000 -0.00462 -0.00502 2.10553 A33 2.03950 -0.00097 0.00000 -0.00868 -0.00893 2.03057 A34 1.23930 0.00241 0.00000 -0.05866 -0.05870 1.18060 D1 1.72507 -0.00095 0.00000 0.01683 0.01638 1.74145 D2 -1.68358 -0.00137 0.00000 -0.03627 -0.03648 -1.72006 D3 0.04758 0.00090 0.00000 0.01083 0.01073 0.05830 D4 -2.93284 0.00002 0.00000 0.04498 0.04488 -2.88796 D5 0.38469 0.00117 0.00000 0.07482 0.07462 0.45930 D6 -0.07054 -0.00074 0.00000 -0.01151 -0.01153 -0.08207 D7 -3.03619 0.00041 0.00000 0.01832 0.01820 -3.01799 D8 1.49727 0.00176 0.00000 -0.02639 -0.02635 1.47092 D9 -1.46838 0.00291 0.00000 0.00345 0.00339 -1.46499 D10 -0.10140 -0.00220 0.00000 -0.02626 -0.02679 -0.12819 D11 -2.15545 -0.00063 0.00000 -0.01706 -0.01711 -2.17256 D12 2.00692 -0.00142 0.00000 -0.01291 -0.01263 1.99428 D13 2.07954 -0.00341 0.00000 -0.00373 -0.00338 2.07617 D14 -0.10665 -0.00233 0.00000 -0.02784 -0.02849 -0.13514 D15 -2.10291 -0.00156 0.00000 -0.00961 -0.00970 -2.11261 D16 2.97947 -0.00069 0.00000 -0.02910 -0.02905 2.95042 D17 0.01257 0.00034 0.00000 0.00132 0.00129 0.01386 D18 0.01225 0.00025 0.00000 0.00087 0.00088 0.01312 D19 -2.95465 0.00128 0.00000 0.03129 0.03122 -2.92344 D20 -0.34797 -0.00099 0.00000 -0.07474 -0.07450 -0.42246 D21 3.02404 -0.00027 0.00000 -0.01850 -0.01824 3.00580 D22 1.44717 -0.00270 0.00000 0.00093 0.00090 1.44807 D23 2.96941 0.00025 0.00000 -0.04446 -0.04436 2.92505 D24 0.05823 0.00097 0.00000 0.01178 0.01190 0.07013 D25 -1.51864 -0.00146 0.00000 0.03121 0.03104 -1.48760 D26 1.64862 0.00140 0.00000 0.04450 0.04453 1.69315 D27 2.07355 0.00025 0.00000 0.02955 0.03014 2.10369 D28 -1.71351 0.00097 0.00000 -0.00854 -0.00837 -1.72188 D29 -1.28858 -0.00018 0.00000 -0.02349 -0.02276 -1.31134 D30 -0.05932 -0.00103 0.00000 -0.01219 -0.01208 -0.07141 D31 0.36561 -0.00218 0.00000 -0.02714 -0.02648 0.33913 D32 -1.99297 0.00106 0.00000 0.01707 0.01653 -1.97644 D33 0.12371 0.00249 0.00000 0.02965 0.03040 0.15411 D34 2.17179 0.00054 0.00000 0.01989 0.01990 2.19169 D35 0.13224 0.00274 0.00000 0.03230 0.03332 0.16555 D36 -2.06144 0.00329 0.00000 0.00849 0.00873 -2.05271 D37 -0.06334 -0.00116 0.00000 -0.01425 -0.01449 -0.07782 D38 -1.48032 0.00137 0.00000 -0.03484 -0.03411 -1.51442 D39 1.87865 -0.00115 0.00000 0.02924 0.03009 1.90874 D40 0.00481 0.00076 0.00000 -0.00232 -0.00228 0.00253 D41 2.04691 -0.00165 0.00000 0.07520 0.07516 2.12208 D42 -1.37824 -0.00029 0.00000 0.01080 0.01065 -1.36759 D43 1.33193 0.00005 0.00000 -0.01343 -0.01326 1.31866 D44 -2.90915 -0.00237 0.00000 0.06410 0.06418 -2.84497 D45 -0.05112 -0.00101 0.00000 -0.00030 -0.00033 -0.05145 D46 -2.03381 0.00211 0.00000 -0.07984 -0.07979 -2.11360 D47 0.00830 -0.00030 0.00000 -0.00232 -0.00234 0.00595 D48 2.86633 0.00106 0.00000 -0.06672 -0.06686 2.79947 D49 0.05037 0.00095 0.00000 0.01214 0.01221 0.06258 D50 -1.86777 0.00143 0.00000 -0.03990 -0.04056 -1.90834 D51 1.54618 -0.00035 0.00000 0.02137 0.02071 1.56689 Item Value Threshold Converged? Maximum Force 0.014907 0.000450 NO RMS Force 0.003209 0.000300 NO Maximum Displacement 0.118866 0.001800 NO RMS Displacement 0.023876 0.001200 NO Predicted change in Energy=-4.581319D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028746 1.411912 -0.537706 2 1 0 -0.348104 0.966159 -1.450949 3 1 0 0.081578 2.478673 -0.539365 4 6 0 -0.143776 0.715507 0.624854 5 1 0 -0.048015 1.231651 1.561618 6 6 0 -0.139061 -0.694236 0.622753 7 1 0 -0.052121 -1.212474 1.559286 8 6 0 -0.003620 -1.391328 -0.536987 9 1 0 -0.277185 -0.949511 -1.465425 10 1 0 0.124393 -2.456189 -0.534030 11 6 0 1.903688 -0.650777 -1.318744 12 1 0 1.732208 -1.187740 -2.228372 13 1 0 2.329026 -1.191166 -0.506181 14 6 0 1.900417 0.712700 -1.309370 15 1 0 2.328407 1.242392 -0.491293 16 1 0 1.773063 1.265270 -2.219793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065222 0.000000 3 H 1.072452 1.817501 0.000000 4 C 1.360058 2.100841 2.124840 0.000000 5 H 2.107137 3.039096 2.446628 1.073826 0.000000 6 C 2.407217 2.664742 3.386230 1.409752 2.144481 7 H 3.359363 3.727676 4.248150 2.144452 2.444130 8 C 2.803353 2.551812 3.870940 2.410036 3.359485 9 H 2.549255 1.917038 3.569138 2.675696 3.738045 10 H 3.871133 3.574418 4.935051 3.387415 4.245189 11 C 2.932405 2.775342 3.704183 3.136305 3.955902 12 H 3.566160 3.093762 4.361182 3.909292 4.835977 13 H 3.512278 3.565622 4.303469 3.321053 3.974439 14 C 2.192267 2.267186 2.649480 2.814242 3.508315 15 H 2.363696 2.856738 2.564945 2.763165 3.140373 16 H 2.469298 2.275947 2.675314 3.473978 4.197204 6 7 8 9 10 6 C 0.000000 7 H 1.073882 0.000000 8 C 1.359882 2.104448 0.000000 9 H 2.108253 3.044451 1.063972 0.000000 10 H 2.124155 2.441302 1.072532 1.816271 0.000000 11 C 2.818532 3.524734 2.190293 2.206120 2.653522 12 H 3.445883 4.186980 2.432145 2.162522 2.657975 13 H 2.759146 3.152216 2.341420 2.787630 2.541941 14 C 3.141981 3.968361 2.940896 2.743949 3.714468 15 H 3.328667 3.987249 3.518085 3.541537 4.305694 16 H 3.946638 4.873597 3.611918 3.110923 4.405583 11 12 13 14 15 11 C 0.000000 12 H 1.070121 0.000000 13 H 1.064515 1.822675 0.000000 14 C 1.363513 2.117671 2.110338 0.000000 15 H 2.109300 3.046053 2.433604 1.064424 0.000000 16 H 2.121364 2.453364 3.046250 1.072577 1.815666 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392372 1.403900 0.498105 2 1 0 0.011969 0.952865 1.384986 3 1 0 0.289087 2.468585 0.421083 4 6 0 1.283396 0.723162 -0.271590 5 1 0 1.841883 1.248571 -1.023349 6 6 0 1.306930 -0.686392 -0.269331 7 1 0 1.892556 -1.195007 -1.012013 8 6 0 0.430995 -1.399170 0.488273 9 1 0 -0.011137 -0.963759 1.352549 10 1 0 0.360890 -2.465906 0.401765 11 6 0 -1.511449 -0.699668 -0.243159 12 1 0 -1.995655 -1.244313 0.540463 13 1 0 -1.257313 -1.237513 -1.125956 14 6 0 -1.530147 0.663691 -0.251593 15 1 0 -1.295756 1.195726 -1.143220 16 1 0 -2.069112 1.207609 0.499468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5239456 3.6873832 2.3827353 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2980010227 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_HESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.000858 -0.003799 0.009678 Ang= 1.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724295. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.597585816 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0010 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 -0.007765901 -0.001025667 0.004374071 2 1 -0.007230468 0.005097863 -0.002776054 3 1 -0.000553080 0.000387155 -0.000383352 4 6 -0.001767738 -0.001529150 0.000018419 5 1 -0.000168782 -0.000487284 0.000484260 6 6 -0.001700947 0.001178697 -0.000098135 7 1 -0.000209723 0.000536156 0.000522542 8 6 -0.007244135 0.001597550 0.004986627 9 1 -0.011186126 -0.005224853 -0.001703073 10 1 -0.001003130 -0.000438668 -0.000418373 11 6 0.008714052 0.006404320 0.000601521 12 1 0.004408861 -0.001842505 -0.001843582 13 1 0.008376501 -0.002335998 -0.002008156 14 6 0.009134550 -0.004778406 -0.000853734 15 1 0.007822947 0.001897582 -0.000688671 16 1 0.000373120 0.000563209 -0.000214310 ------------------------------------------------------------------- Cartesian Forces: Max 0.011186126 RMS 0.004109205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009286274 RMS 0.002045381 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01109 0.00745 0.00802 0.01524 0.01556 Eigenvalues --- 0.01660 0.01797 0.01958 0.02163 0.02414 Eigenvalues --- 0.02447 0.02573 0.02868 0.03431 0.03806 Eigenvalues --- 0.05243 0.06044 0.06285 0.06761 0.07102 Eigenvalues --- 0.08564 0.08811 0.09847 0.12061 0.12170 Eigenvalues --- 0.13568 0.13766 0.19725 0.20711 0.30864 Eigenvalues --- 0.32064 0.34379 0.37731 0.38703 0.40535 Eigenvalues --- 0.40573 0.40602 0.40779 0.40814 0.53995 Eigenvalues --- 0.54597 0.56925 Eigenvectors required to have negative eigenvalues: D41 D46 D5 D44 D48 1 -0.24468 0.24312 -0.23967 -0.23665 0.23195 D20 A7 A22 A3 A29 1 0.22473 0.22422 -0.22195 -0.21472 -0.21413 RFO step: Lambda0=3.748787667D-04 Lambda=-8.27617207D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.02696452 RMS(Int)= 0.00053960 Iteration 2 RMS(Cart)= 0.00046351 RMS(Int)= 0.00028167 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00028167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01298 0.00112 0.00000 0.00676 0.00675 2.01973 R2 2.02664 0.00033 0.00000 0.00211 0.00211 2.02875 R3 2.57014 0.00123 0.00000 0.00105 0.00098 2.57112 R4 4.46674 0.00929 0.00000 0.12205 0.12194 4.58868 R5 4.28436 0.00824 0.00000 0.11188 0.11191 4.39627 R6 2.02924 0.00017 0.00000 0.00080 0.00080 2.03003 R7 2.66405 -0.00067 0.00000 0.00913 0.00920 2.67324 R8 2.02934 0.00018 0.00000 0.00067 0.00067 2.03001 R9 2.56981 0.00114 0.00000 0.00051 0.00064 2.57044 R10 2.01062 0.00157 0.00000 0.00607 0.00617 2.01678 R11 2.02679 0.00031 0.00000 0.00177 0.00177 2.02856 R12 4.42464 0.00899 0.00000 0.13053 0.13050 4.55514 R13 4.16896 0.00752 0.00000 0.14196 0.14178 4.31074 R14 4.08658 0.00549 0.00000 0.12815 0.12855 4.21513 R15 2.02224 0.00093 0.00000 0.00254 0.00207 2.02431 R16 2.01164 0.00098 0.00000 0.00476 0.00489 2.01653 R17 2.57667 0.00080 0.00000 0.00041 0.00035 2.57701 R18 2.01147 0.00144 0.00000 0.00749 0.00748 2.01895 R19 2.02688 0.00043 0.00000 0.00142 0.00142 2.02830 A1 2.03281 -0.00100 0.00000 -0.01743 -0.01760 2.01522 A2 2.08657 0.00037 0.00000 0.01748 0.01748 2.10405 A3 1.86063 -0.00173 0.00000 0.01065 0.01065 1.87128 A4 2.11688 0.00046 0.00000 -0.00795 -0.00802 2.10887 A5 1.53957 0.00060 0.00000 0.01572 0.01594 1.55552 A6 1.60164 0.00164 0.00000 -0.00361 -0.00396 1.59767 A7 1.26181 0.00173 0.00000 -0.01377 -0.01407 1.24774 A8 2.08521 0.00002 0.00000 -0.00200 -0.00208 2.08313 A9 2.10654 0.00145 0.00000 0.01416 0.01430 2.12084 A10 2.07334 -0.00156 0.00000 -0.01203 -0.01206 2.06128 A11 2.07322 -0.00160 0.00000 -0.01185 -0.01202 2.06120 A12 2.11089 0.00147 0.00000 0.01147 0.01182 2.12271 A13 2.08094 0.00003 0.00000 0.00058 0.00043 2.08137 A14 2.10101 0.00083 0.00000 0.01241 0.01245 2.11345 A15 2.11587 0.00032 0.00000 -0.00712 -0.00746 2.10841 A16 1.61499 0.00172 0.00000 -0.00071 -0.00123 1.61376 A17 2.03239 -0.00130 0.00000 -0.01652 -0.01710 2.01530 A18 1.80507 -0.00177 0.00000 0.02871 0.02852 1.83359 A19 1.53672 0.00051 0.00000 0.01146 0.01207 1.54879 A20 1.31195 0.00150 0.00000 -0.03206 -0.03209 1.27986 A21 1.59401 0.00130 0.00000 -0.02948 -0.02959 1.56442 A22 1.95735 -0.00092 0.00000 0.02431 0.02413 1.98148 A23 1.70469 0.00129 0.00000 0.01796 0.01790 1.72259 A24 2.04670 -0.00122 0.00000 -0.01452 -0.01433 2.03237 A25 2.10276 0.00190 0.00000 0.00416 0.00340 2.10616 A26 2.09825 -0.00050 0.00000 -0.00276 -0.00338 2.09487 A27 1.19748 0.00091 0.00000 -0.02642 -0.02664 1.17083 A28 1.68478 0.00141 0.00000 0.02069 0.02054 1.70532 A29 1.97266 -0.00145 0.00000 0.01695 0.01689 1.98955 A30 1.34040 -0.00005 0.00000 -0.01491 -0.01474 1.32567 A31 2.09663 -0.00072 0.00000 -0.00417 -0.00453 2.09210 A32 2.10553 0.00144 0.00000 0.00210 0.00208 2.10761 A33 2.03057 -0.00058 0.00000 -0.00639 -0.00637 2.02419 A34 1.18060 0.00126 0.00000 -0.01825 -0.01848 1.16211 D1 1.74145 0.00011 0.00000 0.03435 0.03390 1.77535 D2 -1.72006 -0.00037 0.00000 0.00659 0.00632 -1.71375 D3 0.05830 0.00069 0.00000 0.01643 0.01604 0.07434 D4 -2.88796 0.00033 0.00000 0.02568 0.02556 -2.86241 D5 0.45930 0.00105 0.00000 0.02634 0.02615 0.48545 D6 -0.08207 -0.00045 0.00000 -0.00489 -0.00494 -0.08701 D7 -3.01799 0.00028 0.00000 -0.00423 -0.00434 -3.02234 D8 1.47092 0.00126 0.00000 0.01115 0.01111 1.48203 D9 -1.46499 0.00198 0.00000 0.01181 0.01170 -1.45329 D10 -0.12819 -0.00169 0.00000 -0.03958 -0.03973 -0.16792 D11 -2.17256 -0.00062 0.00000 -0.02754 -0.02780 -2.20036 D12 1.99428 -0.00106 0.00000 -0.01992 -0.02013 1.97415 D13 2.07617 -0.00243 0.00000 -0.02643 -0.02633 2.04984 D14 -0.13514 -0.00178 0.00000 -0.04204 -0.04229 -0.17743 D15 -2.11261 -0.00124 0.00000 -0.02846 -0.02853 -2.14114 D16 2.95042 -0.00045 0.00000 -0.00435 -0.00435 2.94607 D17 0.01386 0.00010 0.00000 -0.00550 -0.00563 0.00823 D18 0.01312 0.00009 0.00000 -0.00483 -0.00487 0.00825 D19 -2.92344 0.00064 0.00000 -0.00597 -0.00615 -2.92959 D20 -0.42246 -0.00102 0.00000 -0.03827 -0.03812 -0.46058 D21 3.00580 -0.00019 0.00000 0.01075 0.01104 3.01684 D22 1.44807 -0.00185 0.00000 -0.00198 -0.00201 1.44606 D23 2.92505 -0.00028 0.00000 -0.03799 -0.03799 2.88706 D24 0.07013 0.00055 0.00000 0.01103 0.01116 0.08129 D25 -1.48760 -0.00110 0.00000 -0.00170 -0.00189 -1.48949 D26 1.69315 0.00047 0.00000 0.00588 0.00620 1.69935 D27 2.10369 -0.00018 0.00000 -0.01407 -0.01335 2.09034 D28 -1.72188 -0.00009 0.00000 -0.03966 -0.03927 -1.76115 D29 -1.31134 -0.00073 0.00000 -0.05961 -0.05881 -1.37016 D30 -0.07141 -0.00078 0.00000 -0.01620 -0.01588 -0.08728 D31 0.33913 -0.00142 0.00000 -0.03615 -0.03543 0.30371 D32 -1.97644 0.00085 0.00000 0.02182 0.02212 -1.95432 D33 0.15411 0.00190 0.00000 0.04040 0.04094 0.19505 D34 2.19169 0.00054 0.00000 0.02858 0.02918 2.22087 D35 0.16555 0.00208 0.00000 0.04289 0.04337 0.20892 D36 -2.05271 0.00232 0.00000 0.02356 0.02368 -2.02903 D37 -0.07782 -0.00088 0.00000 -0.01810 -0.01783 -0.09565 D38 -1.51442 0.00075 0.00000 -0.02604 -0.02536 -1.53978 D39 1.90874 -0.00024 0.00000 0.02412 0.02442 1.93317 D40 0.00253 0.00037 0.00000 -0.00343 -0.00344 -0.00092 D41 2.12208 -0.00075 0.00000 0.03133 0.03126 2.15333 D42 -1.36759 -0.00039 0.00000 0.00188 0.00176 -1.36583 D43 1.31866 0.00031 0.00000 0.00837 0.00847 1.32713 D44 -2.84497 -0.00080 0.00000 0.04314 0.04317 -2.80180 D45 -0.05145 -0.00045 0.00000 0.01368 0.01367 -0.03778 D46 -2.11360 0.00081 0.00000 -0.04647 -0.04636 -2.15996 D47 0.00595 -0.00031 0.00000 -0.01171 -0.01166 -0.00571 D48 2.79947 0.00005 0.00000 -0.04116 -0.04116 2.75831 D49 0.06258 0.00073 0.00000 0.01807 0.01778 0.08037 D50 -1.90834 0.00050 0.00000 -0.02075 -0.02095 -1.92928 D51 1.56689 -0.00024 0.00000 0.00585 0.00556 1.57246 Item Value Threshold Converged? Maximum Force 0.009286 0.000450 NO RMS Force 0.002045 0.000300 NO Maximum Displacement 0.103310 0.001800 NO RMS Displacement 0.027081 0.001200 NO Predicted change in Energy=-4.075338D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044475 1.431231 -0.534434 2 1 0 -0.381793 1.019859 -1.461424 3 1 0 0.056930 2.499792 -0.513362 4 6 0 -0.154062 0.718345 0.619237 5 1 0 -0.057765 1.224203 1.562022 6 6 0 -0.145038 -0.696244 0.618049 7 1 0 -0.050061 -1.202388 1.560799 8 6 0 -0.017046 -1.407661 -0.534210 9 1 0 -0.327770 -1.000691 -1.470596 10 1 0 0.102602 -2.474194 -0.511348 11 6 0 1.921620 -0.652602 -1.319953 12 1 0 1.760410 -1.192826 -2.230817 13 1 0 2.383695 -1.191493 -0.523217 14 6 0 1.919058 0.711057 -1.310103 15 1 0 2.375826 1.238154 -0.500799 16 1 0 1.790019 1.266301 -2.219548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068794 0.000000 3 H 1.073569 1.811492 0.000000 4 C 1.360578 2.114692 2.121521 0.000000 5 H 2.106695 3.047618 2.438749 1.074248 0.000000 6 C 2.421668 2.706523 3.396399 1.414618 2.141686 7 H 3.365409 3.765934 4.244965 2.141628 2.426604 8 C 2.839024 2.624046 3.908208 2.422626 3.364901 9 H 2.621240 2.021292 3.649338 2.711579 3.770919 10 H 3.908261 3.653175 4.974196 3.396528 4.242961 11 C 2.970678 2.850062 3.750366 3.154110 3.968141 12 H 3.608462 3.174424 4.414399 3.929451 4.851126 13 H 3.574187 3.663091 4.363429 3.375336 4.018027 14 C 2.230644 2.326408 2.702200 2.832001 3.524237 15 H 2.428223 2.928296 2.639918 2.815140 3.190265 16 H 2.496433 2.313494 2.726933 3.484021 4.209079 6 7 8 9 10 6 C 0.000000 7 H 1.074235 0.000000 8 C 1.360219 2.105300 0.000000 9 H 2.118612 3.050764 1.067236 0.000000 10 H 2.120841 2.436101 1.073467 1.810135 0.000000 11 C 2.833519 3.533910 2.223945 2.281144 2.698308 12 H 3.463144 4.201696 2.466572 2.230549 2.710499 13 H 2.818200 3.204124 2.410478 2.878537 2.617030 14 C 3.155750 3.972503 2.973126 2.829148 3.752778 15 H 3.368749 4.011404 3.567533 3.641753 4.353066 16 H 3.955753 4.875587 3.640868 3.191428 4.444842 11 12 13 14 15 11 C 0.000000 12 H 1.071216 0.000000 13 H 1.067101 1.817797 0.000000 14 C 1.363698 2.120768 2.110634 0.000000 15 H 2.110041 3.046533 2.429763 1.068382 0.000000 16 H 2.123389 2.459331 3.044790 1.073330 1.816056 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429980 1.419075 0.497273 2 1 0 0.061098 1.008206 1.412387 3 1 0 0.360245 2.486772 0.409463 4 6 0 1.291433 0.710186 -0.281538 5 1 0 1.848786 1.217660 -1.046937 6 6 0 1.295491 -0.704427 -0.281257 7 1 0 1.862057 -1.208902 -1.041841 8 6 0 0.432967 -1.419937 0.489646 9 1 0 0.031389 -1.012752 1.390717 10 1 0 0.368336 -2.487400 0.396501 11 6 0 -1.537527 -0.683713 -0.232197 12 1 0 -2.025060 -1.224907 0.553248 13 1 0 -1.340792 -1.224488 -1.130842 14 6 0 -1.540145 0.679939 -0.243039 15 1 0 -1.339739 1.205187 -1.151550 16 1 0 -2.059509 1.233893 0.515533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424490 3.6248522 2.3425663 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7532394832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_HESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000588 -0.005924 0.005941 Ang= 0.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601972596 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010184695 -0.001679157 0.005269450 2 1 -0.002808842 0.002203845 -0.000369736 3 1 0.000841920 -0.000079779 -0.000015398 4 6 -0.001271876 -0.002877363 -0.002472060 5 1 0.000378597 -0.000053634 -0.000017283 6 6 -0.001475730 0.002983804 -0.002397068 7 1 0.000301413 0.000038705 -0.000008929 8 6 -0.009536313 0.001586445 0.005722125 9 1 -0.005670684 -0.002118636 -0.000004972 10 1 0.000538101 -0.000052795 -0.000007627 11 6 0.010411240 0.007955603 -0.001134370 12 1 0.001686103 -0.000906907 -0.001198768 13 1 0.003691401 -0.001636096 -0.001006029 14 6 0.010945753 -0.006505628 -0.001451774 15 1 0.003268413 0.001036705 -0.001265978 16 1 -0.001114801 0.000104888 0.000358418 ------------------------------------------------------------------- Cartesian Forces: Max 0.010945753 RMS 0.003868942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007070019 RMS 0.001686121 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00760 0.00743 0.00817 0.01517 0.01566 Eigenvalues --- 0.01644 0.01809 0.01947 0.02182 0.02237 Eigenvalues --- 0.02447 0.02589 0.02803 0.03043 0.03445 Eigenvalues --- 0.05231 0.05994 0.06096 0.06617 0.06944 Eigenvalues --- 0.08483 0.08716 0.09779 0.12023 0.12069 Eigenvalues --- 0.13577 0.13702 0.19659 0.20584 0.30568 Eigenvalues --- 0.31883 0.34293 0.37612 0.38644 0.40534 Eigenvalues --- 0.40570 0.40599 0.40778 0.40813 0.53961 Eigenvalues --- 0.54585 0.56875 Eigenvectors required to have negative eigenvalues: D5 A7 A3 D41 A29 1 -0.25323 0.23338 -0.23046 -0.21818 -0.20813 A34 R13 D48 A22 D20 1 0.19870 0.19200 0.19106 -0.19073 0.18992 RFO step: Lambda0=6.158287848D-03 Lambda=-5.35647426D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.543 Iteration 1 RMS(Cart)= 0.03468736 RMS(Int)= 0.00148730 Iteration 2 RMS(Cart)= 0.00134044 RMS(Int)= 0.00071816 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00071816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01973 -0.00035 0.00000 -0.00252 -0.00240 2.01733 R2 2.02875 0.00000 0.00000 -0.00079 -0.00079 2.02796 R3 2.57112 -0.00268 0.00000 0.01974 0.01970 2.59082 R4 4.58868 0.00707 0.00000 0.05556 0.05524 4.64392 R5 4.39627 0.00592 0.00000 0.08155 0.08182 4.47809 R6 2.03003 -0.00001 0.00000 -0.00006 -0.00006 2.02997 R7 2.67324 -0.00400 0.00000 -0.05140 -0.05138 2.62186 R8 2.03001 0.00000 0.00000 -0.00007 -0.00007 2.02994 R9 2.57044 -0.00236 0.00000 0.01883 0.01888 2.58933 R10 2.01678 0.00045 0.00000 -0.00202 -0.00223 2.01455 R11 2.02856 0.00011 0.00000 -0.00030 -0.00030 2.02826 R12 4.55514 0.00687 0.00000 0.05042 0.05003 4.60518 R13 4.31074 0.00554 0.00000 0.03159 0.03223 4.34297 R14 4.21513 0.00389 0.00000 0.00746 0.00735 4.22248 R15 2.02431 0.00029 0.00000 0.00267 0.00250 2.02680 R16 2.01653 -0.00001 0.00000 0.00142 0.00167 2.01820 R17 2.57701 -0.00385 0.00000 0.02624 0.02622 2.60323 R18 2.01895 -0.00071 0.00000 -0.00288 -0.00302 2.01593 R19 2.02830 -0.00012 0.00000 -0.00070 -0.00070 2.02760 A1 2.01522 0.00003 0.00000 0.00117 0.00180 2.01702 A2 2.10405 0.00002 0.00000 -0.02285 -0.02607 2.07798 A3 1.87128 -0.00225 0.00000 0.09816 0.09873 1.97002 A4 2.10887 0.00012 0.00000 -0.00296 -0.00328 2.10558 A5 1.55552 -0.00037 0.00000 -0.05374 -0.05397 1.50155 A6 1.59767 0.00205 0.00000 0.02465 0.02496 1.62263 A7 1.24774 0.00213 0.00000 -0.10060 -0.10075 1.14699 A8 2.08313 -0.00019 0.00000 -0.00393 -0.00402 2.07911 A9 2.12084 0.00042 0.00000 -0.01973 -0.02115 2.09969 A10 2.06128 -0.00027 0.00000 0.01338 0.01335 2.07463 A11 2.06120 -0.00031 0.00000 0.01438 0.01430 2.07550 A12 2.12271 0.00060 0.00000 -0.01936 -0.02058 2.10212 A13 2.08137 -0.00033 0.00000 -0.00459 -0.00459 2.07678 A14 2.11345 0.00023 0.00000 -0.01569 -0.01801 2.09544 A15 2.10841 0.00000 0.00000 0.00111 0.00137 2.10978 A16 1.61376 0.00192 0.00000 0.03328 0.03385 1.64761 A17 2.01530 -0.00015 0.00000 0.00124 0.00222 2.01752 A18 1.83359 -0.00206 0.00000 0.06255 0.06249 1.89608 A19 1.54879 -0.00019 0.00000 -0.05620 -0.05616 1.49263 A20 1.27986 0.00189 0.00000 -0.06854 -0.06874 1.21112 A21 1.56442 0.00164 0.00000 -0.06411 -0.06396 1.50046 A22 1.98148 -0.00129 0.00000 0.08000 0.08004 2.06153 A23 1.72259 0.00001 0.00000 -0.02021 -0.01988 1.70272 A24 2.03237 -0.00053 0.00000 -0.00198 -0.00203 2.03034 A25 2.10616 0.00058 0.00000 -0.01209 -0.01247 2.09369 A26 2.09487 0.00056 0.00000 -0.00389 -0.00528 2.08959 A27 1.17083 0.00129 0.00000 -0.07623 -0.07616 1.09467 A28 1.70532 -0.00016 0.00000 -0.01286 -0.01300 1.69233 A29 1.98955 -0.00156 0.00000 0.09052 0.09043 2.07998 A30 1.32567 0.00009 0.00000 -0.00375 -0.00350 1.32217 A31 2.09210 0.00061 0.00000 -0.00431 -0.00640 2.08570 A32 2.10761 0.00046 0.00000 -0.01391 -0.01438 2.09323 A33 2.02419 -0.00046 0.00000 -0.01077 -0.01194 2.01226 A34 1.16211 0.00156 0.00000 -0.08848 -0.08891 1.07320 D1 1.77535 -0.00132 0.00000 -0.00993 -0.00950 1.76585 D2 -1.71375 -0.00078 0.00000 -0.08515 -0.08424 -1.79798 D3 0.07434 0.00027 0.00000 0.00134 0.00186 0.07620 D4 -2.86241 -0.00069 0.00000 0.06191 0.06133 -2.80108 D5 0.48545 -0.00045 0.00000 0.11870 0.11762 0.60308 D6 -0.08701 -0.00014 0.00000 -0.01684 -0.01660 -0.10361 D7 -3.02234 0.00010 0.00000 0.03996 0.03969 -2.98264 D8 1.48203 0.00066 0.00000 -0.06481 -0.06467 1.41737 D9 -1.45329 0.00090 0.00000 -0.00801 -0.00837 -1.46167 D10 -0.16792 -0.00091 0.00000 -0.00723 -0.00841 -0.17633 D11 -2.20036 -0.00051 0.00000 -0.00373 -0.00264 -2.20300 D12 1.97415 -0.00062 0.00000 0.00047 0.00240 1.97656 D13 2.04984 -0.00116 0.00000 0.02530 0.02463 2.07447 D14 -0.17743 -0.00099 0.00000 -0.00743 -0.00869 -0.18612 D15 -2.14114 -0.00065 0.00000 0.01362 0.01261 -2.12853 D16 2.94607 -0.00013 0.00000 -0.04444 -0.04461 2.90145 D17 0.00823 0.00014 0.00000 0.00978 0.00956 0.01779 D18 0.00825 0.00010 0.00000 0.01358 0.01350 0.02175 D19 -2.92959 0.00037 0.00000 0.06781 0.06767 -2.86191 D20 -0.46058 0.00035 0.00000 -0.09699 -0.09618 -0.55676 D21 3.01684 0.00012 0.00000 -0.05005 -0.04944 2.96739 D22 1.44606 -0.00080 0.00000 -0.00447 -0.00421 1.44184 D23 2.88706 0.00061 0.00000 -0.04428 -0.04411 2.84295 D24 0.08129 0.00038 0.00000 0.00266 0.00262 0.08391 D25 -1.48949 -0.00054 0.00000 0.04824 0.04785 -1.44164 D26 1.69935 0.00074 0.00000 0.07209 0.07195 1.77130 D27 2.09034 0.00020 0.00000 0.07049 0.07077 2.16111 D28 -1.76115 0.00098 0.00000 0.02772 0.02769 -1.73345 D29 -1.37016 0.00044 0.00000 0.02612 0.02651 -1.34365 D30 -0.08728 -0.00033 0.00000 -0.00498 -0.00514 -0.09242 D31 0.30371 -0.00088 0.00000 -0.00658 -0.00632 0.29738 D32 -1.95432 0.00057 0.00000 0.00566 0.00449 -1.94983 D33 0.19505 0.00101 0.00000 0.01486 0.01566 0.21071 D34 2.22087 0.00058 0.00000 0.00663 0.00612 2.22699 D35 0.20892 0.00113 0.00000 0.01808 0.01930 0.22822 D36 -2.02903 0.00114 0.00000 -0.00657 -0.00545 -2.03448 D37 -0.09565 -0.00039 0.00000 -0.00815 -0.00877 -0.10442 D38 -1.53978 0.00103 0.00000 -0.03057 -0.03032 -1.57010 D39 1.93317 -0.00105 0.00000 0.02953 0.03024 1.96340 D40 -0.00092 0.00038 0.00000 -0.00120 -0.00090 -0.00182 D41 2.15333 -0.00140 0.00000 0.10178 0.10152 2.25486 D42 -1.36583 0.00036 0.00000 0.01082 0.01066 -1.35517 D43 1.32713 -0.00025 0.00000 -0.02525 -0.02477 1.30236 D44 -2.80180 -0.00203 0.00000 0.07773 0.07766 -2.72414 D45 -0.03778 -0.00026 0.00000 -0.01324 -0.01320 -0.05098 D46 -2.15996 0.00171 0.00000 -0.08591 -0.08548 -2.24544 D47 -0.00571 -0.00007 0.00000 0.01707 0.01695 0.01124 D48 2.75831 0.00169 0.00000 -0.07389 -0.07391 2.68440 D49 0.08037 0.00031 0.00000 0.00264 0.00312 0.08348 D50 -1.92928 0.00138 0.00000 -0.05265 -0.05347 -1.98276 D51 1.57246 -0.00048 0.00000 0.03486 0.03392 1.60638 Item Value Threshold Converged? Maximum Force 0.007070 0.000450 NO RMS Force 0.001686 0.000300 NO Maximum Displacement 0.131459 0.001800 NO RMS Displacement 0.035206 0.001200 NO Predicted change in Energy= 5.597104D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029032 1.396812 -0.557532 2 1 0 -0.451358 0.993140 -1.451005 3 1 0 0.114974 2.460246 -0.552716 4 6 0 -0.171916 0.705711 0.617889 5 1 0 -0.042359 1.225440 1.549036 6 6 0 -0.168612 -0.681715 0.619091 7 1 0 -0.056932 -1.200073 1.553296 8 6 0 -0.001887 -1.376591 -0.550025 9 1 0 -0.365849 -0.973485 -1.467362 10 1 0 0.160863 -2.437460 -0.541925 11 6 0 1.903892 -0.659611 -1.289951 12 1 0 1.731219 -1.184067 -2.209445 13 1 0 2.428294 -1.196146 -0.529871 14 6 0 1.895449 0.717813 -1.271563 15 1 0 2.422551 1.236175 -0.502479 16 1 0 1.762852 1.264654 -2.185141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067523 0.000000 3 H 1.073151 1.811092 0.000000 4 C 1.371004 2.107374 2.128618 0.000000 5 H 2.113569 3.036691 2.442716 1.074215 0.000000 6 C 2.392530 2.677757 3.365334 1.387431 2.125554 7 H 3.346668 3.740532 4.226437 2.126081 2.425561 8 C 2.773546 2.574765 3.838617 2.393515 3.343391 9 H 2.561161 1.968551 3.585844 2.684322 3.746809 10 H 3.839003 3.601424 4.897932 3.366814 4.222588 11 C 2.915734 2.881792 3.671138 3.132560 3.924431 12 H 3.533870 3.174760 4.317177 3.897050 4.803903 13 H 3.572485 3.732808 4.326797 3.419869 4.036095 14 C 2.162061 2.369706 2.592857 2.800745 3.459562 15 H 2.457457 3.036136 2.612621 2.875391 3.206963 16 H 2.424340 2.348489 2.609551 3.451481 4.147820 6 7 8 9 10 6 C 0.000000 7 H 1.074200 0.000000 8 C 1.370212 2.111432 0.000000 9 H 2.115968 3.044856 1.066054 0.000000 10 H 2.130528 2.443054 1.073311 1.810271 0.000000 11 C 2.817836 3.495852 2.166458 2.298198 2.599699 12 H 3.444174 4.166049 2.407155 2.234441 2.611060 13 H 2.885945 3.242831 2.436954 2.955623 2.585005 14 C 3.129473 3.933180 2.916681 2.830599 3.673813 15 H 3.413261 4.038484 3.564646 3.686295 4.314206 16 H 3.922069 4.833468 3.572686 3.171095 4.355706 11 12 13 14 15 11 C 0.000000 12 H 1.072539 0.000000 13 H 1.067984 1.818524 0.000000 14 C 1.377572 2.126908 2.120677 0.000000 15 H 2.117339 3.041257 2.432482 1.066783 0.000000 16 H 2.126983 2.449046 3.039452 1.072960 1.807585 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.399904 1.385210 0.498669 2 1 0 0.124917 0.983046 1.448539 3 1 0 0.285826 2.447212 0.394792 4 6 0 1.294510 0.698937 -0.281306 5 1 0 1.812141 1.220091 -1.065139 6 6 0 1.305535 -0.688447 -0.278493 7 1 0 1.848048 -1.205145 -1.048303 8 6 0 0.409996 -1.388293 0.486822 9 1 0 0.068171 -0.984353 1.412273 10 1 0 0.303538 -2.450657 0.377074 11 6 0 -1.511895 -0.691917 -0.230769 12 1 0 -1.989532 -1.217346 0.573050 13 1 0 -1.393239 -1.231285 -1.144876 14 6 0 -1.505965 0.685572 -0.244754 15 1 0 -1.392989 1.201046 -1.171873 16 1 0 -2.019401 1.231015 0.523437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5491529 3.6865128 2.4044617 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2800122054 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_HESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000465 -0.000569 Ang= -0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724322. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602135676 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006391765 0.002097989 -0.002982917 2 1 -0.001744019 0.002821381 -0.003642610 3 1 -0.002503606 0.000721158 0.000333268 4 6 0.001658046 0.000109905 0.004836610 5 1 -0.001662388 -0.000235483 0.000508921 6 6 0.001724561 -0.000365869 0.004586510 7 1 -0.001141616 0.000288157 0.000404721 8 6 0.007625999 -0.001314636 -0.004394643 9 1 -0.006379276 -0.003364687 -0.002025170 10 1 -0.003305504 -0.000686414 0.000514665 11 6 -0.007388726 -0.004329869 0.003363876 12 1 0.004867476 -0.000290576 -0.001157710 13 1 0.003728668 -0.001624201 -0.000974834 14 6 -0.006580231 0.004383404 0.000405624 15 1 0.003023089 0.001892025 0.001318480 16 1 0.001685762 -0.000102285 -0.001094791 ------------------------------------------------------------------- Cartesian Forces: Max 0.007625999 RMS 0.003213507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007881228 RMS 0.001678178 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04264 0.00740 0.00800 0.01516 0.01587 Eigenvalues --- 0.01665 0.01803 0.01936 0.02185 0.02379 Eigenvalues --- 0.02434 0.02582 0.02927 0.03363 0.03916 Eigenvalues --- 0.05182 0.05916 0.06305 0.06563 0.06811 Eigenvalues --- 0.08254 0.08551 0.09601 0.11815 0.12071 Eigenvalues --- 0.13333 0.13514 0.19432 0.20595 0.29872 Eigenvalues --- 0.31146 0.34208 0.37373 0.38581 0.40531 Eigenvalues --- 0.40567 0.40585 0.40774 0.40812 0.53759 Eigenvalues --- 0.54488 0.56826 Eigenvectors required to have negative eigenvalues: D5 D48 A7 D44 A3 1 0.24114 -0.23197 -0.23104 0.22913 0.22702 D41 D46 A29 D20 A22 1 0.22265 -0.21053 0.20637 -0.20263 0.20257 RFO step: Lambda0=6.035593160D-04 Lambda=-2.57543920D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03292777 RMS(Int)= 0.00079205 Iteration 2 RMS(Cart)= 0.00076116 RMS(Int)= 0.00035507 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00035507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01733 0.00302 0.00000 0.00905 0.00902 2.02635 R2 2.02796 0.00038 0.00000 0.00241 0.00241 2.03037 R3 2.59082 0.00657 0.00000 -0.00448 -0.00457 2.58625 R4 4.64392 -0.00096 0.00000 0.05112 0.05086 4.69478 R5 4.47809 -0.00097 0.00000 0.02026 0.02047 4.49856 R6 2.02997 0.00013 0.00000 0.00062 0.00062 2.03059 R7 2.62186 0.00380 0.00000 0.01222 0.01240 2.63427 R8 2.02994 0.00009 0.00000 0.00054 0.00054 2.03049 R9 2.58933 0.00607 0.00000 -0.00255 -0.00226 2.58706 R10 2.01455 0.00198 0.00000 0.00870 0.00874 2.02329 R11 2.02826 0.00018 0.00000 0.00142 0.00142 2.02969 R12 4.60518 -0.00066 0.00000 0.07608 0.07620 4.68138 R13 4.34297 0.00037 0.00000 0.12100 0.12081 4.46378 R14 4.22248 0.00185 0.00000 0.15943 0.15963 4.38212 R15 2.02680 0.00085 0.00000 -0.00230 -0.00268 2.02412 R16 2.01820 0.00209 0.00000 0.00360 0.00376 2.02196 R17 2.60323 0.00788 0.00000 -0.00429 -0.00448 2.59876 R18 2.01593 0.00394 0.00000 0.01119 0.01099 2.02692 R19 2.02760 0.00067 0.00000 0.00180 0.00180 2.02940 A1 2.01702 -0.00108 0.00000 -0.01795 -0.01741 1.99961 A2 2.07798 0.00070 0.00000 0.03493 0.03439 2.11237 A3 1.97002 0.00079 0.00000 -0.05112 -0.05059 1.91942 A4 2.10558 -0.00006 0.00000 -0.01062 -0.01059 2.09499 A5 1.50155 0.00167 0.00000 0.04539 0.04513 1.54668 A6 1.62263 -0.00140 0.00000 -0.01250 -0.01218 1.61045 A7 1.14699 -0.00068 0.00000 0.04684 0.04606 1.19305 A8 2.07911 0.00008 0.00000 -0.00350 -0.00381 2.07530 A9 2.09969 0.00122 0.00000 0.02345 0.02321 2.12290 A10 2.07463 -0.00121 0.00000 -0.01130 -0.01143 2.06320 A11 2.07550 -0.00130 0.00000 -0.01318 -0.01356 2.06194 A12 2.10212 0.00126 0.00000 0.02181 0.02207 2.12419 A13 2.07678 0.00015 0.00000 -0.00211 -0.00233 2.07446 A14 2.09544 0.00056 0.00000 0.01552 0.01541 2.11085 A15 2.10978 -0.00001 0.00000 -0.01498 -0.01510 2.09468 A16 1.64761 -0.00126 0.00000 -0.01708 -0.01680 1.63081 A17 2.01752 -0.00102 0.00000 -0.01429 -0.01484 2.00267 A18 1.89608 0.00130 0.00000 0.01849 0.01820 1.91429 A19 1.49263 0.00128 0.00000 0.03383 0.03413 1.52676 A20 1.21112 -0.00134 0.00000 -0.01813 -0.01803 1.19309 A21 1.50046 -0.00102 0.00000 -0.01726 -0.01739 1.48307 A22 2.06153 0.00057 0.00000 -0.00815 -0.00827 2.05326 A23 1.70272 0.00135 0.00000 0.01878 0.01894 1.72166 A24 2.03034 -0.00073 0.00000 -0.01818 -0.01796 2.01238 A25 2.09369 0.00096 0.00000 -0.00417 -0.00480 2.08889 A26 2.08959 -0.00113 0.00000 0.00601 0.00550 2.09510 A27 1.09467 -0.00073 0.00000 0.00192 0.00184 1.09650 A28 1.69233 0.00184 0.00000 0.02939 0.02956 1.72189 A29 2.07998 0.00024 0.00000 -0.03639 -0.03660 2.04338 A30 1.32217 -0.00016 0.00000 -0.00811 -0.00802 1.31415 A31 2.08570 -0.00158 0.00000 0.00406 0.00416 2.08987 A32 2.09323 0.00061 0.00000 0.00000 0.00019 2.09343 A33 2.01226 0.00023 0.00000 0.00139 0.00100 2.01326 A34 1.07320 -0.00052 0.00000 0.03346 0.03283 1.10603 D1 1.76585 0.00250 0.00000 0.03901 0.03950 1.80535 D2 -1.79798 0.00141 0.00000 0.05124 0.05215 -1.74583 D3 0.07620 0.00058 0.00000 0.02000 0.01996 0.09616 D4 -2.80108 0.00124 0.00000 -0.00233 -0.00289 -2.80397 D5 0.60308 0.00103 0.00000 -0.03800 -0.03865 0.56443 D6 -0.10361 -0.00014 0.00000 0.00953 0.00960 -0.09401 D7 -2.98264 -0.00035 0.00000 -0.02613 -0.02616 -3.00880 D8 1.41737 0.00097 0.00000 0.05468 0.05448 1.47185 D9 -1.46167 0.00076 0.00000 0.01902 0.01872 -1.44295 D10 -0.17633 -0.00096 0.00000 -0.04702 -0.04710 -0.22342 D11 -2.20300 -0.00062 0.00000 -0.04055 -0.03988 -2.24288 D12 1.97656 -0.00065 0.00000 -0.03141 -0.03077 1.94579 D13 2.07447 -0.00138 0.00000 -0.04360 -0.04430 2.03017 D14 -0.18612 -0.00099 0.00000 -0.05059 -0.05082 -0.23695 D15 -2.12853 -0.00115 0.00000 -0.05012 -0.05069 -2.17922 D16 2.90145 0.00011 0.00000 0.01284 0.01249 2.91394 D17 0.01779 -0.00036 0.00000 -0.01540 -0.01599 0.00179 D18 0.02175 -0.00029 0.00000 -0.02387 -0.02412 -0.00237 D19 -2.86191 -0.00075 0.00000 -0.05212 -0.05260 -2.91452 D20 -0.55676 -0.00138 0.00000 -0.00576 -0.00555 -0.56231 D21 2.96739 0.00029 0.00000 0.03904 0.03949 3.00688 D22 1.44184 -0.00046 0.00000 0.01050 0.01046 1.45230 D23 2.84295 -0.00163 0.00000 -0.03241 -0.03262 2.81033 D24 0.08391 0.00003 0.00000 0.01239 0.01241 0.09632 D25 -1.44164 -0.00071 0.00000 -0.01615 -0.01662 -1.45825 D26 1.77130 -0.00092 0.00000 -0.01395 -0.01346 1.75785 D27 2.16111 -0.00093 0.00000 -0.03371 -0.03282 2.12828 D28 -1.73345 -0.00230 0.00000 -0.05707 -0.05676 -1.79021 D29 -1.34365 -0.00232 0.00000 -0.07683 -0.07613 -1.41978 D30 -0.09242 -0.00053 0.00000 -0.01350 -0.01338 -0.10580 D31 0.29738 -0.00055 0.00000 -0.03326 -0.03275 0.26463 D32 -1.94983 0.00054 0.00000 0.01988 0.02036 -1.92947 D33 0.21071 0.00100 0.00000 0.03506 0.03536 0.24607 D34 2.22699 0.00044 0.00000 0.03269 0.03350 2.26049 D35 0.22822 0.00103 0.00000 0.03480 0.03468 0.26290 D36 -2.03448 0.00106 0.00000 0.01696 0.01740 -2.01709 D37 -0.10442 -0.00057 0.00000 -0.01360 -0.01321 -0.11763 D38 -1.57010 -0.00130 0.00000 -0.03313 -0.03279 -1.60289 D39 1.96340 0.00091 0.00000 0.01190 0.01204 1.97544 D40 -0.00182 -0.00024 0.00000 -0.00232 -0.00213 -0.00395 D41 2.25486 0.00062 0.00000 -0.02290 -0.02274 2.23212 D42 -1.35517 -0.00109 0.00000 -0.00950 -0.00943 -1.36459 D43 1.30236 0.00129 0.00000 0.03861 0.03870 1.34107 D44 -2.72414 0.00215 0.00000 0.01804 0.01810 -2.70605 D45 -0.05098 0.00044 0.00000 0.03143 0.03141 -0.01957 D46 -2.24544 -0.00141 0.00000 -0.01109 -0.01089 -2.25633 D47 0.01124 -0.00055 0.00000 -0.03167 -0.03150 -0.02026 D48 2.68440 -0.00225 0.00000 -0.01827 -0.01819 2.66621 D49 0.08348 0.00058 0.00000 0.02218 0.02206 0.10554 D50 -1.98276 -0.00089 0.00000 0.00911 0.00911 -1.97365 D51 1.60638 0.00061 0.00000 -0.00328 -0.00335 1.60302 Item Value Threshold Converged? Maximum Force 0.007881 0.000450 NO RMS Force 0.001678 0.000300 NO Maximum Displacement 0.123216 0.001800 NO RMS Displacement 0.032910 0.001200 NO Predicted change in Energy=-1.115736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046967 1.431669 -0.540926 2 1 0 -0.432574 1.058343 -1.469234 3 1 0 0.061385 2.499814 -0.499471 4 6 0 -0.170763 0.710314 0.615512 5 1 0 -0.069874 1.217556 1.557407 6 6 0 -0.156238 -0.683603 0.612821 7 1 0 -0.042480 -1.191030 1.553087 8 6 0 -0.015458 -1.399466 -0.545594 9 1 0 -0.405342 -1.030112 -1.471831 10 1 0 0.116614 -2.464653 -0.506264 11 6 0 1.922022 -0.665194 -1.299008 12 1 0 1.782989 -1.190481 -2.222070 13 1 0 2.454024 -1.203115 -0.542399 14 6 0 1.915528 0.709966 -1.290318 15 1 0 2.429797 1.239582 -0.512177 16 1 0 1.789487 1.251253 -2.209238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072296 0.000000 3 H 1.074427 1.806176 0.000000 4 C 1.368586 2.129750 2.121177 0.000000 5 H 2.109353 3.052450 2.427377 1.074541 0.000000 6 C 2.411938 2.728679 3.379156 1.393995 2.124643 7 H 3.356108 3.787648 4.224466 2.123820 2.408746 8 C 2.831314 2.658557 3.900310 2.413185 3.357734 9 H 2.656196 2.088634 3.691029 2.727840 3.786929 10 H 3.899908 3.693294 4.964779 3.379554 4.225184 11 C 2.974633 2.922957 3.757459 3.152326 3.958725 12 H 3.612569 3.245411 4.421486 3.934722 4.849349 13 H 3.632774 3.782283 4.408883 3.448402 4.079080 14 C 2.221223 2.380538 2.695708 2.825739 3.508419 15 H 2.484369 3.023570 2.682857 2.883526 3.245307 16 H 2.487645 2.349974 2.732863 3.480576 4.200711 6 7 8 9 10 6 C 0.000000 7 H 1.074488 0.000000 8 C 1.369016 2.109179 0.000000 9 H 2.127885 3.050851 1.070677 0.000000 10 H 2.121070 2.426593 1.074063 1.806285 0.000000 11 C 2.823933 3.502887 2.204681 2.362129 2.669456 12 H 3.471907 4.193346 2.467521 2.318916 2.710039 13 H 2.901361 3.259408 2.477278 3.011603 2.656365 14 C 3.139457 3.941134 2.955169 2.906416 3.732163 15 H 3.413479 4.035511 3.597911 3.756389 4.367174 16 H 3.936182 4.845198 3.612735 3.250488 4.416626 11 12 13 14 15 11 C 0.000000 12 H 1.071121 0.000000 13 H 1.069974 1.808796 0.000000 14 C 1.375202 2.120713 2.123497 0.000000 15 H 2.122524 3.040937 2.443004 1.072599 0.000000 16 H 2.125759 2.441776 3.040376 1.073914 1.813877 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482874 1.403867 0.493239 2 1 0 0.149170 1.045472 1.447186 3 1 0 0.459189 2.472492 0.384276 4 6 0 1.318522 0.653883 -0.289221 5 1 0 1.878755 1.140862 -1.066157 6 6 0 1.266291 -0.739133 -0.288589 7 1 0 1.786997 -1.266135 -1.066829 8 6 0 0.375808 -1.425422 0.492597 9 1 0 0.067754 -1.041571 1.443444 10 1 0 0.272381 -2.488771 0.382121 11 6 0 -1.555200 -0.640254 -0.225275 12 1 0 -2.074878 -1.146372 0.562811 13 1 0 -1.470573 -1.186198 -1.141587 14 6 0 -1.505571 0.734013 -0.235605 15 1 0 -1.363131 1.254351 -1.162658 16 1 0 -2.002008 1.294153 0.534516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4416561 3.6235365 2.3508735 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5393714997 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_HESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 0.001132 -0.003936 0.018546 Ang= 2.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603120372 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0018 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 -0.001572782 -0.000774460 -0.001144710 2 1 -0.000133865 0.000321672 0.001369651 3 1 0.000748791 -0.000198950 -0.000024391 4 6 -0.000382193 0.001649777 -0.000595696 5 1 0.000102896 0.000053738 -0.000078815 6 6 -0.000152567 -0.002153017 0.000166958 7 1 -0.000090985 -0.000160812 -0.000021792 8 6 -0.001251059 0.000714335 0.000237192 9 1 -0.001176252 -0.000393856 0.000510693 10 1 0.000224605 -0.000067634 -0.000064839 11 6 0.001278456 0.003097018 0.000602606 12 1 0.000198496 -0.001116979 -0.001713120 13 1 0.000054413 -0.000283982 0.000509374 14 6 0.003047071 -0.000338426 0.001449183 15 1 -0.000192026 -0.000356862 -0.001639371 16 1 -0.000703000 0.000008438 0.000437077 ------------------------------------------------------------------- Cartesian Forces: Max 0.003097018 RMS 0.001021910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001832344 RMS 0.000456252 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04208 0.00687 0.00893 0.01317 0.01604 Eigenvalues --- 0.01637 0.01806 0.01940 0.02171 0.02361 Eigenvalues --- 0.02462 0.02599 0.02971 0.03375 0.03903 Eigenvalues --- 0.05183 0.06010 0.06364 0.06530 0.06778 Eigenvalues --- 0.08310 0.08516 0.09629 0.11794 0.12143 Eigenvalues --- 0.13481 0.13590 0.19466 0.20640 0.29793 Eigenvalues --- 0.31384 0.34200 0.37381 0.38581 0.40533 Eigenvalues --- 0.40567 0.40591 0.40774 0.40812 0.53824 Eigenvalues --- 0.54524 0.56855 Eigenvectors required to have negative eigenvalues: D5 A7 A3 D48 D44 1 -0.24446 0.23291 -0.22913 0.22196 -0.22014 D41 A29 D46 A34 A22 1 -0.21922 -0.20722 0.20156 0.19935 -0.19531 RFO step: Lambda0=3.768066665D-05 Lambda=-2.76594389D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01107292 RMS(Int)= 0.00010268 Iteration 2 RMS(Cart)= 0.00008935 RMS(Int)= 0.00004820 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02635 -0.00160 0.00000 -0.00356 -0.00355 2.02280 R2 2.03037 -0.00012 0.00000 -0.00023 -0.00023 2.03014 R3 2.58625 -0.00028 0.00000 0.00288 0.00285 2.58911 R4 4.69478 0.00063 0.00000 0.01513 0.01513 4.70990 R5 4.49856 0.00064 0.00000 0.02744 0.02744 4.52601 R6 2.03059 -0.00003 0.00000 -0.00018 -0.00018 2.03041 R7 2.63427 0.00146 0.00000 0.00997 0.00997 2.64423 R8 2.03049 0.00005 0.00000 -0.00011 -0.00011 2.03038 R9 2.58706 -0.00070 0.00000 0.00097 0.00099 2.58806 R10 2.02329 -0.00030 0.00000 0.00034 0.00037 2.02365 R11 2.02969 0.00009 0.00000 0.00057 0.00057 2.03025 R12 4.68138 0.00081 0.00000 0.02089 0.02092 4.70229 R13 4.46378 0.00101 0.00000 0.04382 0.04381 4.50759 R14 4.38212 0.00070 0.00000 0.05148 0.05148 4.43360 R15 2.02412 0.00167 0.00000 0.00535 0.00532 2.02944 R16 2.02196 0.00032 0.00000 0.00128 0.00128 2.02324 R17 2.59876 -0.00110 0.00000 0.00117 0.00117 2.59993 R18 2.02692 -0.00183 0.00000 -0.00374 -0.00377 2.02315 R19 2.02940 -0.00029 0.00000 -0.00022 -0.00022 2.02918 A1 1.99961 0.00012 0.00000 0.00323 0.00333 2.00294 A2 2.11237 -0.00004 0.00000 -0.00514 -0.00534 2.10704 A3 1.91942 -0.00004 0.00000 0.01979 0.01984 1.93926 A4 2.09499 -0.00003 0.00000 -0.00212 -0.00209 2.09291 A5 1.54668 -0.00048 0.00000 -0.02456 -0.02454 1.52214 A6 1.61045 0.00038 0.00000 0.01286 0.01280 1.62325 A7 1.19305 -0.00001 0.00000 -0.02055 -0.02058 1.17247 A8 2.07530 -0.00010 0.00000 0.00065 0.00066 2.07596 A9 2.12290 -0.00001 0.00000 -0.00261 -0.00266 2.12024 A10 2.06320 0.00008 0.00000 0.00118 0.00121 2.06440 A11 2.06194 0.00052 0.00000 0.00272 0.00271 2.06466 A12 2.12419 -0.00082 0.00000 -0.00628 -0.00627 2.11792 A13 2.07446 0.00027 0.00000 0.00277 0.00277 2.07723 A14 2.11085 0.00012 0.00000 -0.00020 -0.00025 2.11060 A15 2.09468 -0.00005 0.00000 -0.00283 -0.00289 2.09179 A16 1.63081 0.00007 0.00000 -0.00639 -0.00637 1.62444 A17 2.00267 -0.00007 0.00000 -0.00530 -0.00543 1.99725 A18 1.91429 -0.00012 0.00000 0.01523 0.01523 1.92952 A19 1.52676 0.00002 0.00000 0.01177 0.01178 1.53855 A20 1.19309 0.00030 0.00000 -0.01234 -0.01233 1.18076 A21 1.48307 0.00045 0.00000 -0.01632 -0.01628 1.46678 A22 2.05326 -0.00057 0.00000 0.00089 0.00086 2.05412 A23 1.72166 0.00050 0.00000 0.00573 0.00579 1.72745 A24 2.01238 -0.00002 0.00000 -0.00189 -0.00189 2.01049 A25 2.08889 -0.00001 0.00000 0.00011 0.00006 2.08895 A26 2.09510 0.00013 0.00000 -0.00348 -0.00352 2.09158 A27 1.09650 0.00038 0.00000 -0.00224 -0.00225 1.09426 A28 1.72189 -0.00060 0.00000 -0.00719 -0.00723 1.71467 A29 2.04338 0.00014 0.00000 0.01380 0.01378 2.05716 A30 1.31415 -0.00007 0.00000 -0.00499 -0.00495 1.30920 A31 2.08987 0.00060 0.00000 0.00556 0.00555 2.09542 A32 2.09343 -0.00018 0.00000 -0.00192 -0.00192 2.09151 A33 2.01326 -0.00025 0.00000 -0.00545 -0.00545 2.00781 A34 1.10603 -0.00009 0.00000 -0.01529 -0.01533 1.09070 D1 1.80535 -0.00060 0.00000 -0.01239 -0.01235 1.79300 D2 -1.74583 -0.00050 0.00000 -0.02305 -0.02301 -1.76884 D3 0.09616 -0.00007 0.00000 0.00508 0.00510 0.10126 D4 -2.80397 -0.00001 0.00000 0.01594 0.01589 -2.78808 D5 0.56443 0.00008 0.00000 0.01979 0.01974 0.58416 D6 -0.09401 0.00014 0.00000 0.00587 0.00588 -0.08813 D7 -3.00880 0.00022 0.00000 0.00972 0.00973 -2.99907 D8 1.47185 -0.00020 0.00000 -0.01515 -0.01517 1.45668 D9 -1.44295 -0.00011 0.00000 -0.01130 -0.01132 -1.45427 D10 -0.22342 -0.00009 0.00000 -0.01366 -0.01379 -0.23721 D11 -2.24288 -0.00003 0.00000 -0.01044 -0.01037 -2.25325 D12 1.94579 0.00003 0.00000 -0.00747 -0.00729 1.93850 D13 2.03017 0.00028 0.00000 -0.00382 -0.00392 2.02625 D14 -0.23695 -0.00010 0.00000 -0.01391 -0.01400 -0.25095 D15 -2.17922 0.00022 0.00000 -0.00440 -0.00444 -2.18365 D16 2.91394 -0.00010 0.00000 0.00161 0.00159 2.91553 D17 0.00179 -0.00001 0.00000 0.00513 0.00508 0.00687 D18 -0.00237 0.00001 0.00000 0.00549 0.00548 0.00311 D19 -2.91452 0.00010 0.00000 0.00901 0.00897 -2.90554 D20 -0.56231 -0.00013 0.00000 -0.02471 -0.02471 -0.58701 D21 3.00688 -0.00011 0.00000 -0.00088 -0.00085 3.00602 D22 1.45230 -0.00018 0.00000 -0.01065 -0.01065 1.44165 D23 2.81033 -0.00006 0.00000 -0.02115 -0.02117 2.78915 D24 0.09632 -0.00005 0.00000 0.00268 0.00268 0.09901 D25 -1.45825 -0.00011 0.00000 -0.00709 -0.00712 -1.46537 D26 1.75785 0.00004 0.00000 0.00561 0.00562 1.76347 D27 2.12828 0.00027 0.00000 0.00521 0.00527 2.13355 D28 -1.79021 0.00003 0.00000 -0.01655 -0.01652 -1.80674 D29 -1.41978 0.00026 0.00000 -0.01695 -0.01687 -1.43665 D30 -0.10580 -0.00003 0.00000 0.00278 0.00278 -0.10302 D31 0.26463 0.00020 0.00000 0.00239 0.00243 0.26706 D32 -1.92947 -0.00006 0.00000 -0.00683 -0.00682 -1.93629 D33 0.24607 0.00008 0.00000 -0.00522 -0.00527 0.24080 D34 2.26049 -0.00001 0.00000 -0.00462 -0.00452 2.25598 D35 0.26290 0.00002 0.00000 -0.00737 -0.00738 0.25553 D36 -2.01709 -0.00020 0.00000 -0.00812 -0.00813 -2.02521 D37 -0.11763 0.00004 0.00000 0.00418 0.00417 -0.11346 D38 -1.60289 0.00061 0.00000 -0.00210 -0.00208 -1.60498 D39 1.97544 0.00036 0.00000 0.01031 0.01032 1.98576 D40 -0.00395 -0.00008 0.00000 0.00534 0.00535 0.00140 D41 2.23212 -0.00002 0.00000 0.02102 0.02101 2.25313 D42 -1.36459 0.00033 0.00000 0.01516 0.01513 -1.34946 D43 1.34107 -0.00011 0.00000 0.01499 0.01502 1.35609 D44 -2.70605 -0.00004 0.00000 0.03068 0.03068 -2.67537 D45 -0.01957 0.00031 0.00000 0.02481 0.02480 0.00522 D46 -2.25633 0.00015 0.00000 0.00149 0.00152 -2.25481 D47 -0.02026 0.00022 0.00000 0.01718 0.01718 -0.00308 D48 2.66621 0.00057 0.00000 0.01131 0.01130 2.67751 D49 0.10554 -0.00005 0.00000 0.00552 0.00551 0.11106 D50 -1.97365 0.00015 0.00000 -0.00194 -0.00204 -1.97569 D51 1.60302 -0.00019 0.00000 0.00294 0.00285 1.60588 Item Value Threshold Converged? Maximum Force 0.001832 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.041985 0.001800 NO RMS Displacement 0.011094 0.001200 NO Predicted change in Energy=-1.217897D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040720 1.424593 -0.544850 2 1 0 -0.445920 1.054718 -1.463980 3 1 0 0.083603 2.490927 -0.504776 4 6 0 -0.169224 0.707576 0.615554 5 1 0 -0.061364 1.216285 1.555775 6 6 0 -0.163513 -0.691680 0.614341 7 1 0 -0.054433 -1.201366 1.553875 8 6 0 -0.021061 -1.402581 -0.547542 9 1 0 -0.424163 -1.036577 -1.469668 10 1 0 0.105512 -2.468802 -0.509985 11 6 0 1.923960 -0.656477 -1.292022 12 1 0 1.794802 -1.187304 -2.216618 13 1 0 2.458015 -1.188576 -0.531790 14 6 0 1.919133 0.719336 -1.289752 15 1 0 2.445898 1.256180 -0.527840 16 1 0 1.781627 1.254588 -2.210423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070418 0.000000 3 H 1.074304 1.806422 0.000000 4 C 1.370096 2.126389 2.121179 0.000000 5 H 2.111029 3.048427 2.427261 1.074446 0.000000 6 C 2.416074 2.729300 3.382673 1.399269 2.130038 7 H 3.361621 3.788222 4.229672 2.130184 2.417661 8 C 2.827244 2.656818 3.895148 2.414023 3.359170 9 H 2.657004 2.091415 3.692170 2.730423 3.789500 10 H 3.896296 3.691798 4.959779 3.381079 4.227892 11 C 2.957886 2.928155 3.729989 3.143391 3.944451 12 H 3.603603 3.257907 4.403179 3.933087 4.842885 13 H 3.615591 3.786051 4.379189 3.437176 4.060609 14 C 2.212079 2.395060 2.669062 2.826936 3.502335 15 H 2.492373 3.046237 2.665627 2.906404 3.260277 16 H 2.474669 2.357773 2.705744 3.477239 4.193129 6 7 8 9 10 6 C 0.000000 7 H 1.074431 0.000000 8 C 1.369542 2.111292 0.000000 9 H 2.128376 3.050519 1.070871 0.000000 10 H 2.120057 2.427240 1.074364 1.803556 0.000000 11 C 2.827191 3.508572 2.212246 2.385312 2.683815 12 H 3.477783 4.199582 2.475787 2.346158 2.721863 13 H 2.903951 3.265357 2.488346 3.034743 2.678381 14 C 3.154989 3.958570 2.969472 2.933707 3.749865 15 H 3.450763 4.077343 3.627022 3.792232 4.399229 16 H 3.943453 4.855180 3.615993 3.265527 4.423176 11 12 13 14 15 11 C 0.000000 12 H 1.073935 0.000000 13 H 1.070652 1.810662 0.000000 14 C 1.375824 2.123632 2.122505 0.000000 15 H 2.124771 3.040808 2.444789 1.070604 0.000000 16 H 2.125062 2.441935 3.040454 1.073796 1.808963 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398202 1.419799 0.496368 2 1 0 0.108938 1.043809 1.455926 3 1 0 0.301701 2.483653 0.382216 4 6 0 1.277752 0.725041 -0.291583 5 1 0 1.800922 1.246705 -1.071707 6 6 0 1.311052 -0.673832 -0.291560 7 1 0 1.860798 -1.170214 -1.069882 8 6 0 0.459213 -1.406781 0.491254 9 1 0 0.146205 -1.047266 1.450181 10 1 0 0.417882 -2.474765 0.381886 11 6 0 -1.515133 -0.716070 -0.229099 12 1 0 -2.011388 -1.259117 0.553313 13 1 0 -1.402621 -1.247173 -1.151903 14 6 0 -1.547760 0.659366 -0.230451 15 1 0 -1.457989 1.196989 -1.151915 16 1 0 -2.064403 1.182242 0.552312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4377029 3.6162906 2.3493885 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3659449879 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_HESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999621 -0.001792 -0.000952 -0.027465 Ang= -3.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603162746 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0019 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 -0.000110335 -0.000093873 0.001495397 2 1 0.000525626 -0.000132501 -0.000547045 3 1 -0.000223625 -0.000004464 -0.000079416 4 6 -0.000334507 -0.003061706 -0.000256232 5 1 0.000168062 -0.000141098 0.000036183 6 6 0.000307023 0.004221276 -0.000530167 7 1 0.000159108 0.000111622 -0.000043851 8 6 -0.001322015 -0.000382250 0.000157721 9 1 0.000254478 0.000433938 0.000112972 10 1 0.000682875 -0.000010106 -0.000046559 11 6 0.001448806 0.000432347 -0.000698058 12 1 -0.000180885 -0.000066789 0.000228128 13 1 -0.000229603 -0.000307126 0.000142960 14 6 -0.000659725 -0.000784378 -0.000373583 15 1 -0.000284268 -0.000034791 0.000491068 16 1 -0.000201017 -0.000180101 -0.000089519 ------------------------------------------------------------------- Cartesian Forces: Max 0.004221276 RMS 0.000889979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003649377 RMS 0.000429325 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04286 0.00141 0.00888 0.01282 0.01583 Eigenvalues --- 0.01628 0.01819 0.01977 0.02200 0.02369 Eigenvalues --- 0.02460 0.02609 0.03010 0.03364 0.03955 Eigenvalues --- 0.05302 0.06035 0.06346 0.06534 0.06856 Eigenvalues --- 0.08308 0.08493 0.09610 0.11751 0.12137 Eigenvalues --- 0.13474 0.13809 0.19431 0.21290 0.29699 Eigenvalues --- 0.31241 0.34203 0.37381 0.38592 0.40533 Eigenvalues --- 0.40569 0.40594 0.40773 0.40812 0.53820 Eigenvalues --- 0.54513 0.56925 Eigenvectors required to have negative eigenvalues: D5 A7 A3 D48 D41 1 -0.24048 0.22787 -0.22466 0.22290 -0.21765 D44 A29 D46 A22 A34 1 -0.21558 -0.20267 0.20063 -0.19864 0.19551 RFO step: Lambda0=9.980743487D-07 Lambda=-2.40082295D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02068015 RMS(Int)= 0.00035259 Iteration 2 RMS(Cart)= 0.00040219 RMS(Int)= 0.00015527 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02280 0.00054 0.00000 0.00200 0.00200 2.02480 R2 2.03014 -0.00003 0.00000 0.00020 0.00020 2.03034 R3 2.58911 -0.00078 0.00000 -0.00048 -0.00055 2.58856 R4 4.70990 -0.00011 0.00000 -0.00526 -0.00525 4.70466 R5 4.52601 -0.00019 0.00000 -0.01025 -0.01030 4.51571 R6 2.03041 -0.00002 0.00000 0.00014 0.00014 2.03055 R7 2.64423 -0.00365 0.00000 -0.04295 -0.04300 2.60123 R8 2.03038 -0.00008 0.00000 0.00042 0.00042 2.03080 R9 2.58806 0.00020 0.00000 0.00584 0.00585 2.59391 R10 2.02365 -0.00015 0.00000 0.00152 0.00176 2.02542 R11 2.03025 0.00009 0.00000 0.00002 0.00002 2.03027 R12 4.70229 0.00010 0.00000 0.04218 0.04239 4.74468 R13 4.50759 -0.00006 0.00000 0.10670 0.10655 4.61414 R14 4.43360 0.00011 0.00000 0.14366 0.14371 4.57730 R15 2.02944 -0.00020 0.00000 -0.00264 -0.00275 2.02669 R16 2.02324 -0.00011 0.00000 -0.00065 -0.00089 2.02235 R17 2.59993 -0.00078 0.00000 0.00203 0.00209 2.60202 R18 2.02315 0.00039 0.00000 0.00333 0.00335 2.02650 R19 2.02918 0.00001 0.00000 0.00025 0.00025 2.02943 A1 2.00294 -0.00005 0.00000 -0.00396 -0.00407 1.99886 A2 2.10704 0.00006 0.00000 0.00909 0.00906 2.11610 A3 1.93926 -0.00029 0.00000 -0.01699 -0.01719 1.92207 A4 2.09291 0.00004 0.00000 -0.00051 -0.00043 2.09248 A5 1.52214 0.00015 0.00000 -0.01235 -0.01233 1.50981 A6 1.62325 0.00004 0.00000 0.01631 0.01635 1.63960 A7 1.17247 0.00025 0.00000 0.01270 0.01242 1.18489 A8 2.07596 0.00016 0.00000 -0.00417 -0.00403 2.07193 A9 2.12024 -0.00011 0.00000 0.00136 0.00107 2.12131 A10 2.06440 -0.00006 0.00000 0.00113 0.00123 2.06564 A11 2.06466 -0.00039 0.00000 -0.00030 -0.00021 2.06445 A12 2.11792 0.00074 0.00000 0.00674 0.00653 2.12445 A13 2.07723 -0.00031 0.00000 -0.00780 -0.00771 2.06952 A14 2.11060 -0.00027 0.00000 -0.01296 -0.01314 2.09746 A15 2.09179 0.00016 0.00000 -0.00307 -0.00321 2.08857 A16 1.62444 0.00009 0.00000 -0.01412 -0.01405 1.61038 A17 1.99725 0.00023 0.00000 0.00700 0.00702 2.00426 A18 1.92952 0.00007 0.00000 0.05481 0.05507 1.98459 A19 1.53855 -0.00041 0.00000 -0.01980 -0.02009 1.51845 A20 1.18076 -0.00008 0.00000 -0.04811 -0.04818 1.13258 A21 1.46678 -0.00012 0.00000 -0.06222 -0.06176 1.40503 A22 2.05412 0.00017 0.00000 0.01779 0.01758 2.07170 A23 1.72745 -0.00062 0.00000 -0.02708 -0.02695 1.70050 A24 2.01049 -0.00008 0.00000 -0.01046 -0.01061 1.99988 A25 2.08895 0.00019 0.00000 -0.00678 -0.00687 2.08208 A26 2.09158 0.00010 0.00000 0.01009 0.01026 2.10184 A27 1.09426 -0.00016 0.00000 -0.01962 -0.01989 1.07437 A28 1.71467 0.00025 0.00000 0.02591 0.02587 1.74054 A29 2.05716 -0.00021 0.00000 -0.01604 -0.01623 2.04093 A30 1.30920 -0.00010 0.00000 -0.02160 -0.02149 1.28771 A31 2.09542 -0.00017 0.00000 0.00371 0.00378 2.09919 A32 2.09151 -0.00004 0.00000 -0.00584 -0.00571 2.08580 A33 2.00781 0.00024 0.00000 0.00458 0.00441 2.01222 A34 1.09070 0.00024 0.00000 0.01062 0.01029 1.10099 D1 1.79300 0.00002 0.00000 -0.00463 -0.00452 1.78848 D2 -1.76884 0.00014 0.00000 0.00649 0.00666 -1.76218 D3 0.10126 0.00001 0.00000 0.02050 0.02041 0.12167 D4 -2.78808 -0.00025 0.00000 -0.00673 -0.00672 -2.79480 D5 0.58416 -0.00020 0.00000 0.00160 0.00165 0.58582 D6 -0.08813 -0.00014 0.00000 0.00431 0.00436 -0.08376 D7 -2.99907 -0.00009 0.00000 0.01264 0.01274 -2.98634 D8 1.45668 0.00005 0.00000 -0.00060 -0.00051 1.45617 D9 -1.45427 0.00010 0.00000 0.00772 0.00786 -1.44640 D10 -0.23721 0.00004 0.00000 -0.04778 -0.04763 -0.28484 D11 -2.25325 0.00007 0.00000 -0.03630 -0.03644 -2.28970 D12 1.93850 0.00002 0.00000 -0.03496 -0.03508 1.90342 D13 2.02625 -0.00011 0.00000 -0.03478 -0.03482 1.99143 D14 -0.25095 0.00003 0.00000 -0.05051 -0.05035 -0.30130 D15 -2.18365 -0.00021 0.00000 -0.04706 -0.04736 -2.23101 D16 2.91553 0.00005 0.00000 -0.01957 -0.01960 2.89593 D17 0.00687 -0.00008 0.00000 -0.01185 -0.01179 -0.00491 D18 0.00311 0.00006 0.00000 -0.01062 -0.01058 -0.00748 D19 -2.90554 -0.00007 0.00000 -0.00290 -0.00277 -2.90832 D20 -0.58701 0.00033 0.00000 -0.03380 -0.03388 -0.62090 D21 3.00602 -0.00002 0.00000 -0.01252 -0.01266 2.99337 D22 1.44165 0.00039 0.00000 0.01859 0.01863 1.46028 D23 2.78915 0.00021 0.00000 -0.02702 -0.02703 2.76212 D24 0.09901 -0.00014 0.00000 -0.00574 -0.00581 0.09320 D25 -1.46537 0.00027 0.00000 0.02537 0.02548 -1.43989 D26 1.76347 0.00002 0.00000 0.02391 0.02355 1.78702 D27 2.13355 0.00000 0.00000 0.02305 0.02311 2.15666 D28 -1.80674 0.00035 0.00000 0.00159 0.00112 -1.80562 D29 -1.43665 0.00033 0.00000 0.00074 0.00067 -1.43598 D30 -0.10302 0.00001 0.00000 0.00911 0.00895 -0.09408 D31 0.26706 -0.00001 0.00000 0.00826 0.00850 0.27557 D32 -1.93629 0.00024 0.00000 -0.01452 -0.01458 -1.95087 D33 0.24080 0.00001 0.00000 -0.01813 -0.01825 0.22255 D34 2.25598 0.00010 0.00000 -0.01067 -0.01108 2.24490 D35 0.25553 0.00002 0.00000 -0.02353 -0.02339 0.23213 D36 -2.02521 0.00029 0.00000 -0.02603 -0.02586 -2.05108 D37 -0.11346 0.00000 0.00000 0.01230 0.01215 -0.10131 D38 -1.60498 -0.00016 0.00000 -0.01964 -0.01956 -1.62453 D39 1.98576 -0.00067 0.00000 -0.00125 -0.00126 1.98451 D40 0.00140 0.00004 0.00000 0.01360 0.01343 0.01483 D41 2.25313 -0.00012 0.00000 0.01706 0.01694 2.27007 D42 -1.34946 0.00002 0.00000 0.02424 0.02418 -1.32529 D43 1.35609 -0.00018 0.00000 0.02650 0.02644 1.38253 D44 -2.67537 -0.00034 0.00000 0.02996 0.02995 -2.64542 D45 0.00522 -0.00020 0.00000 0.03714 0.03719 0.04241 D46 -2.25481 0.00029 0.00000 0.00663 0.00663 -2.24818 D47 -0.00308 0.00012 0.00000 0.01008 0.01014 0.00706 D48 2.67751 0.00026 0.00000 0.01727 0.01738 2.69489 D49 0.11106 0.00002 0.00000 0.02219 0.02204 0.13310 D50 -1.97569 0.00000 0.00000 -0.00432 -0.00423 -1.97992 D51 1.60588 -0.00008 0.00000 -0.00855 -0.00862 1.59726 Item Value Threshold Converged? Maximum Force 0.003649 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.086382 0.001800 NO RMS Displacement 0.020757 0.001200 NO Predicted change in Energy=-1.290073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043553 1.426485 -0.533748 2 1 0 -0.441333 1.073022 -1.463745 3 1 0 0.088367 2.491462 -0.481088 4 6 0 -0.175028 0.697131 0.618261 5 1 0 -0.065202 1.198703 1.562168 6 6 0 -0.164457 -0.679269 0.604270 7 1 0 -0.039695 -1.197061 1.537651 8 6 0 -0.027616 -1.388139 -0.563169 9 1 0 -0.469874 -1.024527 -1.469237 10 1 0 0.113824 -2.452495 -0.525541 11 6 0 1.937476 -0.665756 -1.274721 12 1 0 1.833956 -1.207623 -2.194437 13 1 0 2.474459 -1.186335 -0.509260 14 6 0 1.914809 0.710797 -1.297559 15 1 0 2.441224 1.272636 -0.551089 16 1 0 1.754794 1.221812 -2.228460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071475 0.000000 3 H 1.074408 1.805040 0.000000 4 C 1.369805 2.132360 2.120747 0.000000 5 H 2.108368 3.051789 2.422748 1.074522 0.000000 6 C 2.396644 2.724678 3.360872 1.376513 2.110498 7 H 3.342709 3.784569 4.206770 2.109872 2.396025 8 C 2.814823 2.653208 3.882202 2.401220 3.348167 9 H 2.657884 2.097750 3.694624 2.721890 3.780995 10 H 3.882181 3.690217 4.944223 3.363312 4.209730 11 C 2.975061 2.952594 3.743940 3.146985 3.941429 12 H 3.636132 3.303361 4.434623 3.946565 4.848638 13 H 3.628748 3.810194 4.384110 3.440716 4.053282 14 C 2.220540 2.389609 2.678299 2.835131 3.512340 15 H 2.489596 3.030169 2.650732 2.922902 3.279252 16 H 2.479515 2.330215 2.728058 3.478983 4.204971 6 7 8 9 10 6 C 0.000000 7 H 1.074651 0.000000 8 C 1.372638 2.109526 0.000000 9 H 2.124126 3.042400 1.071804 0.000000 10 H 2.120906 2.420009 1.074372 1.808414 0.000000 11 C 2.819381 3.478638 2.211273 2.441698 2.660717 12 H 3.479306 4.176022 2.481747 2.422204 2.700699 13 H 2.908769 3.242056 2.510778 3.101102 2.678810 14 C 3.142066 3.936804 2.952605 2.954240 3.721018 15 H 3.454614 4.076420 3.629743 3.820267 4.392499 16 H 3.914331 4.822316 3.572397 3.251400 4.369582 11 12 13 14 15 11 C 0.000000 12 H 1.072481 0.000000 13 H 1.070179 1.802919 0.000000 14 C 1.376929 2.119260 2.129257 0.000000 15 H 2.129499 3.036618 2.459551 1.072377 0.000000 16 H 2.122711 2.430962 3.045117 1.073926 1.813103 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476465 1.401488 0.485411 2 1 0 0.163288 1.056771 1.450372 3 1 0 0.431780 2.467183 0.356381 4 6 0 1.314154 0.653444 -0.298854 5 1 0 1.857290 1.142305 -1.086646 6 6 0 1.270149 -0.722344 -0.291315 7 1 0 1.775207 -1.252299 -1.078043 8 6 0 0.390247 -1.411945 0.505151 9 1 0 0.140365 -1.040658 1.479045 10 1 0 0.286978 -2.474822 0.387240 11 6 0 -1.547962 -0.653674 -0.241909 12 1 0 -2.080858 -1.183101 0.523561 13 1 0 -1.464683 -1.178580 -1.170791 14 6 0 -1.518851 0.722657 -0.213661 15 1 0 -1.418849 1.280104 -1.124291 16 1 0 -1.995735 1.245342 0.594237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4664239 3.6090831 2.3581437 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6747992498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_HESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999726 0.001307 -0.001986 0.023299 Ang= 2.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724211. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602606984 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002581802 0.002112576 -0.003091562 2 1 -0.000068102 -0.000270766 0.000905917 3 1 -0.000576693 0.000057706 0.000007941 4 6 0.000198668 0.013232529 0.000868754 5 1 -0.000148440 0.000313327 0.000005549 6 6 0.000800802 -0.015475454 0.001243299 7 1 -0.000058120 -0.000216851 0.000129145 8 6 0.001182331 -0.000920149 0.000701465 9 1 0.003204313 0.000042209 -0.001264394 10 1 -0.000620407 -0.000028161 -0.000332315 11 6 -0.003621796 -0.000073210 -0.001027484 12 1 -0.001488803 -0.000849086 -0.000966372 13 1 -0.000388942 0.000520184 0.001622684 14 6 -0.001454593 0.002214163 0.001824779 15 1 -0.000671143 -0.000735470 -0.000722488 16 1 0.001129124 0.000076453 0.000095082 ------------------------------------------------------------------- Cartesian Forces: Max 0.015475454 RMS 0.003191904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014762355 RMS 0.001617094 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04306 -0.00521 0.00922 0.01416 0.01588 Eigenvalues --- 0.01686 0.01858 0.01982 0.02204 0.02371 Eigenvalues --- 0.02469 0.02609 0.02992 0.03351 0.03949 Eigenvalues --- 0.05311 0.06021 0.06365 0.06457 0.06868 Eigenvalues --- 0.08307 0.08450 0.09579 0.11717 0.12160 Eigenvalues --- 0.13444 0.14064 0.19396 0.23091 0.29387 Eigenvalues --- 0.31309 0.34235 0.37384 0.38572 0.40534 Eigenvalues --- 0.40569 0.40595 0.40772 0.40812 0.53818 Eigenvalues --- 0.54505 0.57138 Eigenvectors required to have negative eigenvalues: D5 A7 D44 A3 D48 1 0.24285 -0.22634 0.22284 0.22250 -0.22010 D41 A29 D46 A22 D20 1 0.21982 0.20024 -0.19831 0.19799 -0.19520 RFO step: Lambda0=1.998824214D-06 Lambda=-5.32633202D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.04079706 RMS(Int)= 0.00131520 Iteration 2 RMS(Cart)= 0.00151624 RMS(Int)= 0.00048051 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00048051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02480 -0.00057 0.00000 0.00103 0.00110 2.02590 R2 2.03034 -0.00001 0.00000 0.00073 0.00073 2.03106 R3 2.58856 0.00201 0.00000 -0.00108 -0.00121 2.58735 R4 4.70466 -0.00126 0.00000 -0.02903 -0.02891 4.67574 R5 4.51571 -0.00056 0.00000 -0.02157 -0.02173 4.49398 R6 2.03055 0.00014 0.00000 -0.00033 -0.00033 2.03022 R7 2.60123 0.01476 0.00000 0.10199 0.10186 2.70310 R8 2.03080 0.00021 0.00000 -0.00053 -0.00053 2.03027 R9 2.59391 -0.00001 0.00000 -0.00577 -0.00578 2.58813 R10 2.02542 0.00122 0.00000 0.00724 0.00740 2.03282 R11 2.03027 -0.00007 0.00000 0.00045 0.00045 2.03072 R12 4.74468 -0.00146 0.00000 0.04208 0.04263 4.78732 R13 4.61414 -0.00132 0.00000 0.12668 0.12628 4.74042 R14 4.57730 -0.00167 0.00000 0.18923 0.18904 4.76634 R15 2.02669 0.00167 0.00000 0.00231 0.00256 2.02925 R16 2.02235 0.00184 0.00000 0.00081 0.00067 2.02302 R17 2.60202 0.00220 0.00000 -0.00681 -0.00668 2.59534 R18 2.02650 -0.00059 0.00000 -0.00121 -0.00124 2.02526 R19 2.02943 -0.00021 0.00000 0.00008 0.00008 2.02951 A1 1.99886 -0.00021 0.00000 -0.00613 -0.00665 1.99222 A2 2.11610 0.00019 0.00000 0.01212 0.01268 2.12878 A3 1.92207 0.00046 0.00000 -0.02518 -0.02569 1.89638 A4 2.09248 -0.00003 0.00000 -0.00597 -0.00584 2.08665 A5 1.50981 0.00064 0.00000 -0.01932 -0.01895 1.49086 A6 1.63960 -0.00092 0.00000 0.03927 0.03862 1.67822 A7 1.18489 -0.00039 0.00000 0.01726 0.01638 1.20126 A8 2.07193 -0.00029 0.00000 0.00415 0.00436 2.07629 A9 2.12131 0.00007 0.00000 0.00078 0.00020 2.12150 A10 2.06564 0.00016 0.00000 -0.00703 -0.00682 2.05881 A11 2.06445 0.00081 0.00000 -0.00292 -0.00299 2.06146 A12 2.12445 -0.00160 0.00000 -0.01848 -0.01904 2.10541 A13 2.06952 0.00069 0.00000 0.01508 0.01518 2.08469 A14 2.09746 0.00092 0.00000 -0.00887 -0.00873 2.08873 A15 2.08857 -0.00016 0.00000 0.00396 0.00389 2.09246 A16 1.61038 -0.00098 0.00000 -0.04836 -0.04782 1.56256 A17 2.00426 -0.00061 0.00000 -0.00358 -0.00384 2.00042 A18 1.98459 -0.00024 0.00000 0.06351 0.06281 2.04740 A19 1.51845 0.00086 0.00000 0.00703 0.00718 1.52563 A20 1.13258 0.00043 0.00000 -0.04796 -0.04894 1.08364 A21 1.40503 0.00063 0.00000 -0.08345 -0.08363 1.32140 A22 2.07170 -0.00072 0.00000 0.01347 0.01224 2.08393 A23 1.70050 0.00192 0.00000 -0.01866 -0.01870 1.68180 A24 1.99988 0.00018 0.00000 0.00002 -0.00069 1.99920 A25 2.08208 0.00025 0.00000 0.01115 0.01090 2.09298 A26 2.10184 -0.00079 0.00000 -0.02046 -0.01948 2.08235 A27 1.07437 0.00056 0.00000 -0.01051 -0.01198 1.06238 A28 1.74054 0.00034 0.00000 0.03575 0.03507 1.77561 A29 2.04093 0.00008 0.00000 -0.03140 -0.03160 2.00932 A30 1.28771 0.00024 0.00000 -0.00636 -0.00589 1.28182 A31 2.09919 0.00018 0.00000 0.00095 0.00159 2.10079 A32 2.08580 -0.00030 0.00000 -0.00136 -0.00153 2.08427 A33 2.01222 -0.00026 0.00000 -0.00040 -0.00070 2.01152 A34 1.10099 -0.00010 0.00000 0.02063 0.01963 1.12063 D1 1.78848 0.00080 0.00000 -0.00493 -0.00445 1.78403 D2 -1.76218 0.00065 0.00000 -0.00660 -0.00568 -1.76786 D3 0.12167 -0.00009 0.00000 0.03270 0.03255 0.15422 D4 -2.79480 0.00023 0.00000 -0.00078 -0.00093 -2.79573 D5 0.58582 0.00048 0.00000 0.01032 0.01073 0.59655 D6 -0.08376 0.00003 0.00000 -0.00225 -0.00208 -0.08585 D7 -2.98634 0.00028 0.00000 0.00885 0.00958 -2.97676 D8 1.45617 0.00024 0.00000 -0.00236 -0.00240 1.45377 D9 -1.44640 0.00049 0.00000 0.00874 0.00926 -1.43714 D10 -0.28484 0.00021 0.00000 -0.07607 -0.07594 -0.36079 D11 -2.28970 0.00015 0.00000 -0.05967 -0.06004 -2.34974 D12 1.90342 0.00012 0.00000 -0.05161 -0.05181 1.85161 D13 1.99143 0.00084 0.00000 -0.06966 -0.06974 1.92169 D14 -0.30130 0.00027 0.00000 -0.07928 -0.07892 -0.38022 D15 -2.23101 0.00046 0.00000 -0.07984 -0.07985 -2.31086 D16 2.89593 -0.00040 0.00000 -0.03328 -0.03381 2.86212 D17 -0.00491 -0.00004 0.00000 -0.00518 -0.00561 -0.01052 D18 -0.00748 -0.00009 0.00000 -0.02369 -0.02373 -0.03121 D19 -2.90832 0.00027 0.00000 0.00441 0.00447 -2.90385 D20 -0.62090 -0.00024 0.00000 -0.05098 -0.05160 -0.67250 D21 2.99337 -0.00044 0.00000 -0.02976 -0.03035 2.96302 D22 1.46028 -0.00087 0.00000 -0.01043 -0.01121 1.44907 D23 2.76212 0.00011 0.00000 -0.02039 -0.02053 2.74159 D24 0.09320 -0.00009 0.00000 0.00083 0.00072 0.09392 D25 -1.43989 -0.00052 0.00000 0.02016 0.01986 -1.42003 D26 1.78702 -0.00089 0.00000 0.01936 0.01918 1.80619 D27 2.15666 -0.00042 0.00000 0.03607 0.03544 2.19210 D28 -1.80562 -0.00061 0.00000 0.00115 0.00109 -1.80453 D29 -1.43598 -0.00014 0.00000 0.01786 0.01736 -1.41862 D30 -0.09408 0.00000 0.00000 0.04150 0.04200 -0.05208 D31 0.27557 0.00046 0.00000 0.05820 0.05826 0.33383 D32 -1.95087 -0.00072 0.00000 -0.08216 -0.08210 -2.03297 D33 0.22255 -0.00029 0.00000 -0.09720 -0.09884 0.12372 D34 2.24490 -0.00061 0.00000 -0.08807 -0.08818 2.15671 D35 0.23213 -0.00036 0.00000 -0.10681 -0.10615 0.12598 D36 -2.05108 -0.00046 0.00000 -0.07310 -0.07297 -2.12404 D37 -0.10131 0.00007 0.00000 0.04817 0.04731 -0.05400 D38 -1.62453 0.00079 0.00000 -0.00335 -0.00367 -1.62821 D39 1.98451 0.00150 0.00000 0.01366 0.01272 1.99723 D40 0.01483 -0.00020 0.00000 0.03886 0.03903 0.05386 D41 2.27007 0.00034 0.00000 0.02901 0.02886 2.29894 D42 -1.32529 -0.00065 0.00000 0.02688 0.02710 -1.29819 D43 1.38253 0.00038 0.00000 0.07185 0.07184 1.45437 D44 -2.64542 0.00092 0.00000 0.06201 0.06168 -2.58374 D45 0.04241 -0.00006 0.00000 0.05988 0.05991 0.10232 D46 -2.24818 -0.00041 0.00000 0.05059 0.05092 -2.19726 D47 0.00706 0.00014 0.00000 0.04074 0.04075 0.04781 D48 2.69489 -0.00085 0.00000 0.03862 0.03898 2.73387 D49 0.13310 -0.00013 0.00000 0.03459 0.03422 0.16732 D50 -1.97992 -0.00089 0.00000 0.01128 0.01176 -1.96815 D51 1.59726 0.00007 0.00000 0.01358 0.01370 1.61096 Item Value Threshold Converged? Maximum Force 0.014762 0.000450 NO RMS Force 0.001617 0.000300 NO Maximum Displacement 0.139310 0.001800 NO RMS Displacement 0.040917 0.001200 NO Predicted change in Energy=-1.335066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032893 1.447697 -0.517520 2 1 0 -0.432534 1.121437 -1.457282 3 1 0 0.115776 2.509883 -0.447961 4 6 0 -0.175961 0.709407 0.626626 5 1 0 -0.057144 1.195165 1.577491 6 6 0 -0.176216 -0.720752 0.599482 7 1 0 -0.028466 -1.244706 1.525719 8 6 0 -0.044278 -1.396245 -0.584603 9 1 0 -0.529670 -1.021557 -1.468448 10 1 0 0.119268 -2.458327 -0.579884 11 6 0 1.942932 -0.662444 -1.244907 12 1 0 1.890593 -1.255029 -2.138900 13 1 0 2.469991 -1.124155 -0.435540 14 6 0 1.905790 0.707917 -1.328259 15 1 0 2.435521 1.308574 -0.616090 16 1 0 1.729442 1.173978 -2.279628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072059 0.000000 3 H 1.074793 1.801986 0.000000 4 C 1.369164 2.139690 2.116970 0.000000 5 H 2.110316 3.058791 2.420918 1.074347 0.000000 6 C 2.443441 2.773019 3.408724 1.430417 2.154395 7 H 3.379923 3.828864 4.244191 2.156080 2.440588 8 C 2.844756 2.692774 3.911793 2.432732 3.374940 9 H 2.692260 2.145223 3.732166 2.740563 3.796694 10 H 3.909484 3.726798 4.969962 3.402553 4.246574 11 C 2.980885 2.978284 3.746636 3.142343 3.926442 12 H 3.692344 3.392508 4.492640 3.972127 4.858878 13 H 3.589648 3.809369 4.329979 3.389869 3.977179 14 C 2.227794 2.378109 2.688151 2.855743 3.540326 15 H 2.474296 2.994723 2.617753 2.953504 3.322355 16 H 2.507144 2.313688 2.782726 3.506094 4.250848 6 7 8 9 10 6 C 0.000000 7 H 1.074371 0.000000 8 C 1.369582 2.115815 0.000000 9 H 2.119374 3.044017 1.075722 0.000000 10 H 2.120703 2.434803 1.074610 1.809689 0.000000 11 C 2.809975 3.449900 2.218889 2.508524 2.644466 12 H 3.472159 4.136705 2.485861 2.522238 2.648782 13 H 2.869916 3.178578 2.533338 3.174176 2.706797 14 C 3.176796 3.962231 2.963661 2.990351 3.711715 15 H 3.523770 4.144613 3.669665 3.866314 4.422203 16 H 3.938376 4.839518 3.553201 3.252994 4.321507 11 12 13 14 15 11 C 0.000000 12 H 1.073834 0.000000 13 H 1.070534 1.803958 0.000000 14 C 1.373396 2.123800 2.114653 0.000000 15 H 2.126727 3.031165 2.439663 1.071722 0.000000 16 H 2.118648 2.438411 3.038172 1.073971 1.812187 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434246 1.436579 0.469287 2 1 0 0.127551 1.105890 1.441857 3 1 0 0.355045 2.498090 0.320617 4 6 0 1.297482 0.708710 -0.305077 5 1 0 1.822416 1.201187 -1.102657 6 6 0 1.296036 -0.721576 -0.285756 7 1 0 1.794324 -1.239172 -1.084553 8 6 0 0.431061 -1.407634 0.524736 9 1 0 0.217949 -1.036294 1.511583 10 1 0 0.322154 -2.470897 0.413391 11 6 0 -1.513772 -0.694857 -0.270901 12 1 0 -2.050768 -1.294218 0.440098 13 1 0 -1.379850 -1.154144 -1.228588 14 6 0 -1.555415 0.675036 -0.182149 15 1 0 -1.498876 1.277242 -1.066875 16 1 0 -2.047780 1.134766 0.654295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768249 3.5956791 2.3320861 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4142781144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_HESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.000076 -0.000228 -0.015032 Ang= -1.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724140. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.600786656 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0022 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 -0.003571106 -0.000379434 0.002217651 2 1 0.000634858 -0.001799216 0.001734718 3 1 -0.000218497 -0.000028301 0.000149365 4 6 -0.000090121 -0.023901567 -0.002965735 5 1 0.000219533 -0.000661303 0.000056653 6 6 0.002681848 0.025556236 -0.002230753 7 1 0.000066854 0.000824479 0.000143492 8 6 -0.005198360 -0.001223688 0.004007548 9 1 0.008475961 0.000990244 -0.001099893 10 1 -0.001231596 -0.000119942 0.000310173 11 6 0.002126045 0.002685079 -0.003236917 12 1 -0.003759558 -0.000075210 -0.000070737 13 1 -0.001794535 -0.001155337 0.001542272 14 6 0.002927102 -0.000733308 -0.001113927 15 1 -0.001529795 -0.000527145 0.000273068 16 1 0.000261369 0.000548413 0.000283020 ------------------------------------------------------------------- Cartesian Forces: Max 0.025556236 RMS 0.005492650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025182987 RMS 0.002694191 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04362 -0.00714 0.01163 0.01412 0.01598 Eigenvalues --- 0.01680 0.01905 0.01985 0.02203 0.02368 Eigenvalues --- 0.02464 0.02610 0.02981 0.03334 0.03978 Eigenvalues --- 0.05306 0.06048 0.06305 0.06441 0.06899 Eigenvalues --- 0.08275 0.08442 0.09536 0.11666 0.12124 Eigenvalues --- 0.13349 0.14335 0.19338 0.27271 0.29193 Eigenvalues --- 0.31540 0.34338 0.37362 0.38568 0.40534 Eigenvalues --- 0.40572 0.40592 0.40771 0.40812 0.53776 Eigenvalues --- 0.54500 0.57590 Eigenvectors required to have negative eigenvalues: D5 D48 A7 A3 D46 1 -0.23878 0.23201 0.22628 -0.22596 0.21489 D41 A29 D44 R13 A34 1 -0.20786 -0.20654 -0.20329 0.19990 0.19540 RFO step: Lambda0=9.633391976D-05 Lambda=-7.16716358D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.811 Iteration 1 RMS(Cart)= 0.07263507 RMS(Int)= 0.00405747 Iteration 2 RMS(Cart)= 0.00454059 RMS(Int)= 0.00142052 Iteration 3 RMS(Cart)= 0.00000579 RMS(Int)= 0.00142051 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00142051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02590 -0.00110 0.00000 -0.00430 -0.00458 2.02132 R2 2.03106 -0.00005 0.00000 -0.00146 -0.00146 2.02960 R3 2.58735 -0.00281 0.00000 0.01411 0.01423 2.60157 R4 4.67574 0.00109 0.00000 -0.10116 -0.09931 4.57643 R5 4.49398 0.00064 0.00000 -0.02057 -0.02148 4.47250 R6 2.03022 -0.00022 0.00000 0.00057 0.00057 2.03079 R7 2.70310 -0.02518 0.00000 -0.15500 -0.15459 2.54851 R8 2.03027 -0.00027 0.00000 0.00067 0.00067 2.03094 R9 2.58813 -0.00146 0.00000 0.01110 0.01139 2.59953 R10 2.03282 -0.00040 0.00000 0.00018 0.00024 2.03306 R11 2.03072 -0.00007 0.00000 -0.00150 -0.00150 2.02921 R12 4.78732 0.00021 0.00000 0.01962 0.01928 4.80660 R13 4.74042 -0.00225 0.00000 0.00841 0.00610 4.74652 R14 4.76634 -0.00194 0.00000 0.10232 0.10327 4.86961 R15 2.02925 0.00063 0.00000 0.00629 0.00779 2.03704 R16 2.02302 0.00073 0.00000 0.00442 0.00486 2.02788 R17 2.59534 -0.00233 0.00000 0.01845 0.01817 2.61352 R18 2.02526 -0.00149 0.00000 -0.00304 -0.00366 2.02160 R19 2.02951 -0.00006 0.00000 0.00097 0.00097 2.03048 A1 1.99222 0.00073 0.00000 0.01015 0.00976 2.00198 A2 2.12878 -0.00096 0.00000 -0.02173 -0.02362 2.10515 A3 1.89638 -0.00035 0.00000 0.03535 0.03405 1.93043 A4 2.08665 0.00022 0.00000 -0.00707 -0.00597 2.08067 A5 1.49086 -0.00037 0.00000 -0.07072 -0.06960 1.42126 A6 1.67822 0.00084 0.00000 0.07249 0.07278 1.75100 A7 1.20126 0.00031 0.00000 -0.04805 -0.05023 1.15103 A8 2.07629 -0.00011 0.00000 -0.01543 -0.01469 2.06160 A9 2.12150 0.00152 0.00000 0.01174 0.01033 2.13183 A10 2.05881 -0.00115 0.00000 0.00395 0.00436 2.06318 A11 2.06146 -0.00143 0.00000 0.00345 0.00368 2.06514 A12 2.10541 0.00229 0.00000 0.00207 0.00063 2.10604 A13 2.08469 -0.00049 0.00000 -0.00930 -0.00864 2.07605 A14 2.08873 -0.00039 0.00000 -0.00773 -0.00645 2.08228 A15 2.09246 0.00021 0.00000 0.00923 0.01039 2.10286 A16 1.56256 0.00065 0.00000 -0.08616 -0.08704 1.47552 A17 2.00042 0.00048 0.00000 -0.00479 -0.00668 1.99374 A18 2.04740 -0.00129 0.00000 0.02372 0.02086 2.06826 A19 1.52563 0.00006 0.00000 0.07812 0.07877 1.60440 A20 1.08364 0.00127 0.00000 -0.01658 -0.01906 1.06458 A21 1.32140 0.00166 0.00000 -0.06238 -0.06541 1.25599 A22 2.08393 -0.00023 0.00000 0.03000 0.02831 2.11224 A23 1.68180 -0.00139 0.00000 -0.05478 -0.05764 1.62416 A24 1.99920 0.00043 0.00000 0.00705 0.00592 2.00512 A25 2.09298 0.00082 0.00000 0.01118 0.01172 2.10470 A26 2.08235 -0.00022 0.00000 -0.02147 -0.02007 2.06229 A27 1.06238 0.00021 0.00000 -0.02158 -0.02491 1.03747 A28 1.77561 -0.00212 0.00000 0.02201 0.01967 1.79528 A29 2.00932 0.00015 0.00000 -0.01388 -0.01387 1.99545 A30 1.28182 0.00095 0.00000 0.02634 0.02714 1.30896 A31 2.10079 0.00032 0.00000 0.01088 0.01158 2.11237 A32 2.08427 0.00075 0.00000 -0.00986 -0.01042 2.07385 A33 2.01152 -0.00044 0.00000 -0.01927 -0.01946 1.99206 A34 1.12063 0.00005 0.00000 -0.01211 -0.01562 1.10501 D1 1.78403 -0.00066 0.00000 -0.00559 -0.00472 1.77931 D2 -1.76786 -0.00059 0.00000 -0.05477 -0.05337 -1.82123 D3 0.15422 -0.00033 0.00000 0.05581 0.05652 0.21073 D4 -2.79573 -0.00041 0.00000 0.03923 0.03894 -2.75679 D5 0.59655 -0.00143 0.00000 0.03758 0.03841 0.63496 D6 -0.08585 -0.00025 0.00000 -0.00892 -0.00859 -0.09444 D7 -2.97676 -0.00127 0.00000 -0.01057 -0.00912 -2.98588 D8 1.45377 -0.00018 0.00000 -0.05022 -0.04909 1.40467 D9 -1.43714 -0.00121 0.00000 -0.05188 -0.04962 -1.48676 D10 -0.36079 0.00044 0.00000 -0.12949 -0.13189 -0.49268 D11 -2.34974 -0.00019 0.00000 -0.11882 -0.11970 -2.46944 D12 1.85161 -0.00036 0.00000 -0.10386 -0.10278 1.74883 D13 1.92169 -0.00082 0.00000 -0.10561 -0.10631 1.81538 D14 -0.38022 0.00039 0.00000 -0.12808 -0.12780 -0.50801 D15 -2.31086 0.00053 0.00000 -0.11883 -0.11852 -2.42938 D16 2.86212 0.00166 0.00000 0.01603 0.01482 2.87693 D17 -0.01052 0.00019 0.00000 0.03323 0.03365 0.02313 D18 -0.03121 0.00050 0.00000 0.01709 0.01692 -0.01429 D19 -2.90385 -0.00097 0.00000 0.03429 0.03576 -2.86809 D20 -0.67250 0.00277 0.00000 -0.00004 -0.00171 -0.67420 D21 2.96302 0.00195 0.00000 0.00877 0.00636 2.96937 D22 1.44907 0.00152 0.00000 -0.03137 -0.03339 1.41568 D23 2.74159 0.00141 0.00000 0.01542 0.01536 2.75695 D24 0.09392 0.00060 0.00000 0.02423 0.02342 0.11734 D25 -1.42003 0.00016 0.00000 -0.01592 -0.01632 -1.43636 D26 1.80619 -0.00052 0.00000 -0.03499 -0.03645 1.76974 D27 2.19210 -0.00059 0.00000 -0.00185 -0.00563 2.18647 D28 -1.80453 0.00020 0.00000 -0.03948 -0.03938 -1.84391 D29 -1.41862 0.00013 0.00000 -0.00634 -0.00856 -1.42718 D30 -0.05208 -0.00015 0.00000 0.06913 0.06936 0.01728 D31 0.33383 -0.00023 0.00000 0.10227 0.10019 0.43402 D32 -2.03297 0.00081 0.00000 -0.11046 -0.11134 -2.14432 D33 0.12372 0.00032 0.00000 -0.16456 -0.16481 -0.04109 D34 2.15671 0.00064 0.00000 -0.12183 -0.11999 2.03672 D35 0.12598 0.00039 0.00000 -0.16712 -0.16800 -0.04202 D36 -2.12404 0.00195 0.00000 -0.11268 -0.11195 -2.23599 D37 -0.05400 -0.00018 0.00000 0.07137 0.07204 0.01805 D38 -1.62821 -0.00029 0.00000 -0.00468 -0.00631 -1.63452 D39 1.99723 -0.00265 0.00000 -0.00157 -0.00502 1.99221 D40 0.05386 0.00021 0.00000 0.09235 0.09177 0.14563 D41 2.29894 -0.00129 0.00000 0.10145 0.09975 2.39868 D42 -1.29819 0.00017 0.00000 0.05119 0.05139 -1.24680 D43 1.45437 -0.00059 0.00000 0.11600 0.11468 1.56905 D44 -2.58374 -0.00209 0.00000 0.12510 0.12265 -2.46109 D45 0.10232 -0.00062 0.00000 0.07484 0.07429 0.17661 D46 -2.19726 0.00177 0.00000 0.11089 0.11099 -2.08627 D47 0.04781 0.00027 0.00000 0.11999 0.11896 0.16678 D48 2.73387 0.00173 0.00000 0.06972 0.07060 2.80448 D49 0.16732 -0.00028 0.00000 0.05527 0.05408 0.22140 D50 -1.96815 0.00242 0.00000 0.02629 0.02785 -1.94030 D51 1.61096 0.00073 0.00000 0.07263 0.07232 1.68328 Item Value Threshold Converged? Maximum Force 0.025183 0.000450 NO RMS Force 0.002694 0.000300 NO Maximum Displacement 0.267291 0.001800 NO RMS Displacement 0.073656 0.001200 NO Predicted change in Energy=-3.267529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003722 1.411419 -0.504528 2 1 0 -0.465784 1.123752 -1.421553 3 1 0 0.180002 2.465899 -0.401982 4 6 0 -0.137398 0.640564 0.627353 5 1 0 0.022163 1.108087 1.581727 6 6 0 -0.183791 -0.706311 0.577042 7 1 0 -0.046045 -1.255739 1.490381 8 6 0 -0.063075 -1.368183 -0.622815 9 1 0 -0.530330 -0.957038 -1.500357 10 1 0 0.058119 -2.434867 -0.646762 11 6 0 1.940456 -0.642889 -1.175660 12 1 0 1.968488 -1.313080 -2.019487 13 1 0 2.432989 -1.005950 -0.294096 14 6 0 1.866458 0.725037 -1.365468 15 1 0 2.413911 1.398911 -0.740467 16 1 0 1.672267 1.101230 -2.353034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069638 0.000000 3 H 1.074020 1.804972 0.000000 4 C 1.376694 2.130570 2.119463 0.000000 5 H 2.108272 3.042702 2.409081 1.074648 0.000000 6 C 2.385316 2.724524 3.339723 1.348612 2.084190 7 H 3.331046 3.783850 4.181235 2.085456 2.366573 8 C 2.782919 2.647621 3.848121 2.367173 3.316502 9 H 2.624210 2.083282 3.664356 2.689587 3.750898 10 H 3.849299 3.679476 4.908389 3.334647 4.185688 11 C 2.901989 2.995242 3.655453 3.035718 3.788001 12 H 3.684874 3.495905 4.482821 3.906052 4.755941 13 H 3.433554 3.769572 4.140208 3.188568 3.714828 14 C 2.163822 2.366744 2.608264 2.827351 3.497730 15 H 2.421742 2.971908 2.498677 2.992524 3.346285 16 H 2.509429 2.332258 2.809943 3.517074 4.266760 6 7 8 9 10 6 C 0.000000 7 H 1.074725 0.000000 8 C 1.375610 2.116254 0.000000 9 H 2.120976 3.044383 1.075847 0.000000 10 H 2.131695 2.443067 1.073814 1.805235 0.000000 11 C 2.754707 3.380761 2.201324 2.511753 2.652189 12 H 3.426723 4.047320 2.465964 2.576888 2.606202 13 H 2.774203 3.064696 2.543542 3.199800 2.793955 14 C 3.166326 3.966991 2.942143 2.931240 3.711014 15 H 3.593862 4.251498 3.715658 3.846620 4.500710 16 H 3.911202 4.824908 3.478947 3.132884 4.245093 11 12 13 14 15 11 C 0.000000 12 H 1.077954 0.000000 13 H 1.073106 1.813026 0.000000 14 C 1.383013 2.142912 2.113081 0.000000 15 H 2.140677 3.031367 2.446011 1.069783 0.000000 16 H 2.121341 2.455177 3.042718 1.074485 1.799728 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215606 1.442267 0.452317 2 1 0 0.018594 1.108216 1.449172 3 1 0 -0.009832 2.476907 0.272822 4 6 0 1.168694 0.818324 -0.320732 5 1 0 1.594582 1.367138 -1.140665 6 6 0 1.374907 -0.513442 -0.269454 7 1 0 1.944638 -0.971907 -1.057014 8 6 0 0.610177 -1.310801 0.550125 9 1 0 0.331144 -0.950108 1.524543 10 1 0 0.665536 -2.380577 0.475345 11 6 0 -1.356263 -0.866905 -0.334123 12 1 0 -1.820512 -1.623960 0.276883 13 1 0 -1.100837 -1.182323 -1.327514 14 6 0 -1.630566 0.472376 -0.124822 15 1 0 -1.738911 1.148142 -0.947037 16 1 0 -2.179730 0.757553 0.753593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5329011 3.6720724 2.4213939 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1371779080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_HESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997624 -0.003403 0.001262 -0.068792 Ang= -7.90 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724253. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.599461247 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0015 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 0.011462770 0.003627870 -0.010059760 2 1 -0.002008401 0.000486304 -0.000863666 3 1 -0.002202274 0.000612094 -0.000430717 4 6 -0.000571693 0.031960880 0.010756161 5 1 -0.001385397 0.001137434 0.000372497 6 6 0.003234101 -0.027890682 0.005723248 7 1 -0.001939648 -0.001442723 -0.000173812 8 6 0.011499907 -0.002955748 -0.010964217 9 1 0.005917130 -0.000799581 -0.000580453 10 1 -0.001398112 -0.000606966 0.001420341 11 6 -0.010792250 -0.013497656 0.000957912 12 1 -0.000855557 0.003068887 0.001561813 13 1 -0.000168696 -0.001958037 -0.001599780 14 6 -0.013951307 0.009895529 0.002486519 15 1 0.001937535 -0.001610725 0.002135181 16 1 0.001221892 -0.000026881 -0.000741268 ------------------------------------------------------------------- Cartesian Forces: Max 0.031960880 RMS 0.008108434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034043048 RMS 0.004173529 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05052 -0.00214 0.01087 0.01411 0.01594 Eigenvalues --- 0.01678 0.01867 0.01970 0.02206 0.02352 Eigenvalues --- 0.02455 0.02607 0.02960 0.03359 0.04014 Eigenvalues --- 0.05332 0.06093 0.06216 0.06392 0.06891 Eigenvalues --- 0.08185 0.08386 0.09427 0.11611 0.12060 Eigenvalues --- 0.13329 0.14401 0.19362 0.28532 0.29842 Eigenvalues --- 0.32047 0.34470 0.37114 0.38539 0.40532 Eigenvalues --- 0.40573 0.40586 0.40770 0.40811 0.53728 Eigenvalues --- 0.54466 0.58675 Eigenvectors required to have negative eigenvalues: D44 D41 D5 A7 A3 1 -0.26143 -0.25129 -0.24320 0.22844 -0.22226 R4 A22 A27 R13 A34 1 0.21726 -0.19526 0.18725 0.18260 0.18155 RFO step: Lambda0=1.927492384D-03 Lambda=-6.55152572D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.06257169 RMS(Int)= 0.00316148 Iteration 2 RMS(Cart)= 0.00368938 RMS(Int)= 0.00114443 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00114442 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02132 0.00217 0.00000 0.00289 0.00268 2.02400 R2 2.02960 0.00020 0.00000 0.00023 0.00023 2.02984 R3 2.60157 0.00744 0.00000 -0.00154 -0.00170 2.59987 R4 4.57643 -0.00446 0.00000 0.06421 0.06516 4.64159 R5 4.47250 -0.00268 0.00000 0.02144 0.02077 4.49327 R6 2.03079 0.00062 0.00000 -0.00011 -0.00011 2.03068 R7 2.54851 0.03404 0.00000 0.03756 0.03763 2.58613 R8 2.03094 0.00034 0.00000 -0.00029 -0.00029 2.03065 R9 2.59953 0.00955 0.00000 -0.00246 -0.00223 2.59730 R10 2.03306 0.00067 0.00000 -0.00365 -0.00355 2.02951 R11 2.02921 0.00041 0.00000 0.00054 0.00054 2.02976 R12 4.80660 -0.00532 0.00000 -0.05152 -0.05126 4.75534 R13 4.74652 -0.00555 0.00000 -0.09034 -0.09180 4.65473 R14 4.86961 -0.00446 0.00000 -0.19358 -0.19323 4.67638 R15 2.03704 -0.00158 0.00000 -0.00625 -0.00508 2.03195 R16 2.02788 0.00132 0.00000 -0.00315 -0.00306 2.02481 R17 2.61352 0.01195 0.00000 -0.00325 -0.00328 2.61024 R18 2.02160 0.00374 0.00000 0.00062 0.00054 2.02214 R19 2.03048 0.00045 0.00000 -0.00078 -0.00078 2.02970 A1 2.00198 -0.00180 0.00000 0.00032 -0.00058 2.00140 A2 2.10515 0.00219 0.00000 0.00197 0.00203 2.10719 A3 1.93043 0.00157 0.00000 0.01248 0.01098 1.94141 A4 2.08067 -0.00097 0.00000 0.00301 0.00398 2.08465 A5 1.42126 0.00234 0.00000 0.04836 0.04950 1.47077 A6 1.75100 -0.00296 0.00000 -0.06363 -0.06422 1.68677 A7 1.15103 -0.00096 0.00000 0.00817 0.00597 1.15699 A8 2.06160 0.00158 0.00000 0.00387 0.00462 2.06623 A9 2.13183 -0.00415 0.00000 -0.00270 -0.00416 2.12767 A10 2.06318 0.00233 0.00000 -0.00014 0.00031 2.06349 A11 2.06514 0.00160 0.00000 -0.00028 -0.00008 2.06506 A12 2.10604 -0.00074 0.00000 0.00500 0.00383 2.10987 A13 2.07605 -0.00074 0.00000 -0.00037 0.00014 2.07620 A14 2.08228 -0.00031 0.00000 0.01048 0.01155 2.09384 A15 2.10286 -0.00036 0.00000 -0.00578 -0.00525 2.09761 A16 1.47552 -0.00070 0.00000 0.07478 0.07492 1.55044 A17 1.99374 0.00009 0.00000 0.00222 0.00083 1.99457 A18 2.06826 0.00163 0.00000 -0.04077 -0.04304 2.02521 A19 1.60440 0.00020 0.00000 -0.05139 -0.05145 1.55295 A20 1.06458 -0.00153 0.00000 0.03896 0.03692 1.10149 A21 1.25599 -0.00099 0.00000 0.08630 0.08470 1.34069 A22 2.11224 0.00150 0.00000 -0.01530 -0.01703 2.09521 A23 1.62416 0.00043 0.00000 0.05570 0.05398 1.67813 A24 2.00512 0.00016 0.00000 0.00258 0.00115 2.00627 A25 2.10470 -0.00172 0.00000 -0.00967 -0.00912 2.09558 A26 2.06229 0.00008 0.00000 0.00946 0.01102 2.07331 A27 1.03747 -0.00159 0.00000 0.02183 0.01905 1.05653 A28 1.79528 0.00400 0.00000 -0.03635 -0.03850 1.75678 A29 1.99545 -0.00029 0.00000 0.04150 0.04150 2.03696 A30 1.30896 -0.00079 0.00000 -0.00229 -0.00142 1.30754 A31 2.11237 -0.00076 0.00000 -0.01172 -0.01062 2.10175 A32 2.07385 -0.00154 0.00000 0.00623 0.00601 2.07986 A33 1.99206 0.00054 0.00000 0.00737 0.00717 1.99923 A34 1.10501 -0.00010 0.00000 -0.01081 -0.01376 1.09125 D1 1.77931 0.00304 0.00000 0.00906 0.00950 1.78881 D2 -1.82123 0.00142 0.00000 0.02177 0.02294 -1.79829 D3 0.21073 0.00027 0.00000 -0.05303 -0.05335 0.15739 D4 -2.75679 0.00223 0.00000 -0.01368 -0.01371 -2.77050 D5 0.63496 0.00298 0.00000 -0.01846 -0.01743 0.61753 D6 -0.09444 0.00039 0.00000 -0.00111 -0.00084 -0.09528 D7 -2.98588 0.00113 0.00000 -0.00589 -0.00456 -2.99043 D8 1.40467 0.00133 0.00000 0.02032 0.02113 1.42581 D9 -1.48676 0.00207 0.00000 0.01554 0.01742 -1.46935 D10 -0.49268 0.00085 0.00000 0.12581 0.12503 -0.36765 D11 -2.46944 0.00196 0.00000 0.10884 0.10736 -2.36208 D12 1.74883 0.00244 0.00000 0.09504 0.09437 1.84320 D13 1.81538 0.00338 0.00000 0.10733 0.10676 1.92214 D14 -0.50801 0.00127 0.00000 0.12255 0.12318 -0.38483 D15 -2.42938 0.00095 0.00000 0.12027 0.12039 -2.30899 D16 2.87693 0.00010 0.00000 0.00222 0.00116 2.87810 D17 0.02313 -0.00024 0.00000 -0.01470 -0.01452 0.00861 D18 -0.01429 0.00095 0.00000 -0.00311 -0.00314 -0.01743 D19 -2.86809 0.00061 0.00000 -0.02004 -0.01882 -2.88692 D20 -0.67420 -0.00102 0.00000 0.02331 0.02185 -0.65236 D21 2.96937 0.00026 0.00000 0.00711 0.00525 2.97463 D22 1.41568 0.00040 0.00000 0.02224 0.02065 1.43633 D23 2.75695 -0.00174 0.00000 0.00626 0.00610 2.76304 D24 0.11734 -0.00046 0.00000 -0.00994 -0.01050 0.10684 D25 -1.43636 -0.00032 0.00000 0.00518 0.00490 -1.43146 D26 1.76974 -0.00016 0.00000 0.01412 0.01287 1.78261 D27 2.18647 -0.00009 0.00000 -0.00753 -0.01039 2.17608 D28 -1.84391 -0.00148 0.00000 0.02693 0.02662 -1.81729 D29 -1.42718 -0.00141 0.00000 0.00529 0.00336 -1.42382 D30 0.01728 -0.00012 0.00000 -0.06417 -0.06387 -0.04659 D31 0.43402 -0.00005 0.00000 -0.08582 -0.08713 0.34689 D32 -2.14432 0.00078 0.00000 0.10650 0.10571 -2.03861 D33 -0.04109 0.00036 0.00000 0.15302 0.15098 0.10989 D34 2.03672 0.00115 0.00000 0.10891 0.10961 2.14633 D35 -0.04202 0.00037 0.00000 0.15594 0.15579 0.11378 D36 -2.23599 -0.00082 0.00000 0.10816 0.10774 -2.12824 D37 0.01805 -0.00013 0.00000 -0.06662 -0.06770 -0.04965 D38 -1.63452 -0.00167 0.00000 0.01087 0.00944 -1.62508 D39 1.99221 0.00182 0.00000 0.00894 0.00592 1.99813 D40 0.14563 0.00006 0.00000 -0.07684 -0.07699 0.06864 D41 2.39868 0.00289 0.00000 -0.06260 -0.06364 2.33504 D42 -1.24680 -0.00090 0.00000 -0.05621 -0.05581 -1.30261 D43 1.56905 0.00097 0.00000 -0.10860 -0.10945 1.45959 D44 -2.46109 0.00381 0.00000 -0.09437 -0.09610 -2.55719 D45 0.17661 0.00001 0.00000 -0.08797 -0.08826 0.08835 D46 -2.08627 -0.00214 0.00000 -0.10264 -0.10241 -2.18869 D47 0.16678 0.00069 0.00000 -0.08840 -0.08906 0.07772 D48 2.80448 -0.00310 0.00000 -0.08201 -0.08123 2.72325 D49 0.22140 -0.00014 0.00000 -0.05034 -0.05165 0.16975 D50 -1.94030 -0.00513 0.00000 -0.02723 -0.02584 -1.96614 D51 1.68328 -0.00096 0.00000 -0.03336 -0.03332 1.64997 Item Value Threshold Converged? Maximum Force 0.034043 0.000450 NO RMS Force 0.004174 0.000300 NO Maximum Displacement 0.221439 0.001800 NO RMS Displacement 0.062034 0.001200 NO Predicted change in Energy=-3.120023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017495 1.417866 -0.527326 2 1 0 -0.455733 1.091939 -1.448673 3 1 0 0.131885 2.478937 -0.452511 4 6 0 -0.157207 0.672035 0.620289 5 1 0 -0.023746 1.161920 1.567361 6 6 0 -0.175123 -0.696157 0.596057 7 1 0 -0.038781 -1.224223 1.521941 8 6 0 -0.042789 -1.382655 -0.587272 9 1 0 -0.497946 -1.001660 -1.482306 10 1 0 0.095683 -2.447775 -0.581116 11 6 0 1.927607 -0.654062 -1.231095 12 1 0 1.879243 -1.254707 -2.121644 13 1 0 2.451798 -1.102617 -0.411276 14 6 0 1.889927 0.723661 -1.322679 15 1 0 2.435020 1.327991 -0.627906 16 1 0 1.729808 1.180350 -2.281549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071056 0.000000 3 H 1.074143 1.805934 0.000000 4 C 1.375792 2.132145 2.121172 0.000000 5 H 2.110275 3.047616 2.416327 1.074590 0.000000 6 C 2.399151 2.730741 3.357822 1.368523 2.102093 7 H 3.343738 3.789855 4.200118 2.103044 2.386623 8 C 2.801277 2.652574 3.867889 2.386011 3.334316 9 H 2.645171 2.094295 3.683982 2.708923 3.769139 10 H 3.867672 3.685958 4.928524 3.352692 4.202394 11 C 2.927729 2.962459 3.694116 3.087492 3.864831 12 H 3.644464 3.378128 4.447400 3.921437 4.803145 13 H 3.530398 3.787611 4.267461 3.319702 3.895054 14 C 2.180084 2.377734 2.632280 2.822862 3.493786 15 H 2.456222 3.014271 2.580673 2.950917 3.300349 16 H 2.487324 2.340532 2.754100 3.498554 4.229586 6 7 8 9 10 6 C 0.000000 7 H 1.074572 0.000000 8 C 1.374430 2.115159 0.000000 9 H 2.125356 3.047272 1.073970 0.000000 10 H 2.127731 2.436803 1.074101 1.804380 0.000000 11 C 2.785987 3.430885 2.197229 2.463176 2.644962 12 H 3.452288 4.117700 2.462697 2.474634 2.641538 13 H 2.842647 3.155170 2.516417 3.139790 2.718377 14 C 3.156241 3.950447 2.951742 2.950280 3.718499 15 H 3.522514 4.153954 3.672709 3.841818 4.441970 16 H 3.928187 4.834916 3.547065 3.219138 4.327254 11 12 13 14 15 11 C 0.000000 12 H 1.075264 0.000000 13 H 1.071485 1.810057 0.000000 14 C 1.381278 2.133635 2.116990 0.000000 15 H 2.133035 3.034876 2.440300 1.070071 0.000000 16 H 2.123122 2.444873 3.038277 1.074073 1.803790 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309685 1.432234 0.473954 2 1 0 0.066587 1.079203 1.455501 3 1 0 0.155010 2.484683 0.324924 4 6 0 1.227518 0.766582 -0.305337 5 1 0 1.702844 1.303251 -1.105833 6 6 0 1.342531 -0.596903 -0.282194 7 1 0 1.889161 -1.075871 -1.073705 8 6 0 0.529785 -1.359975 0.521687 9 1 0 0.255972 -1.006079 1.498004 10 1 0 0.520867 -2.429305 0.420950 11 6 0 -1.436483 -0.793868 -0.279016 12 1 0 -1.929520 -1.442732 0.422470 13 1 0 -1.257930 -1.223832 -1.244070 14 6 0 -1.586003 0.575586 -0.178187 15 1 0 -1.595056 1.185830 -1.057148 16 1 0 -2.130127 0.982924 0.653461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4890105 3.6564469 2.3901415 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3861720037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_HESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999485 0.001317 0.000171 0.032062 Ang= 3.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602290338 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007811424 0.000888156 -0.006096419 2 1 -0.000903530 0.000336573 0.000101457 3 1 -0.001293837 0.000349872 -0.000325304 4 6 -0.000732806 0.015410909 0.005663461 5 1 -0.000790442 0.000593240 0.000195056 6 6 0.002726835 -0.012043333 0.003428017 7 1 -0.001340762 -0.000809093 -0.000050877 8 6 0.007994659 -0.002024129 -0.007263143 9 1 0.003671834 -0.000041254 -0.000267855 10 1 -0.001110706 -0.000404040 0.000897036 11 6 -0.007653978 -0.008392991 0.001416378 12 1 -0.000305615 0.001267660 0.000451501 13 1 -0.000109317 -0.001402018 -0.000502470 14 6 -0.009634208 0.007033420 0.001535855 15 1 0.000862650 -0.000780583 0.001320507 16 1 0.000807800 0.000017610 -0.000503202 ------------------------------------------------------------------- Cartesian Forces: Max 0.015410909 RMS 0.004472042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016149925 RMS 0.002217769 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06658 0.00071 0.00655 0.01404 0.01616 Eigenvalues --- 0.01652 0.01796 0.01978 0.02207 0.02369 Eigenvalues --- 0.02472 0.02608 0.02999 0.03385 0.04020 Eigenvalues --- 0.05405 0.06158 0.06330 0.06395 0.06943 Eigenvalues --- 0.08243 0.08413 0.09497 0.11656 0.12120 Eigenvalues --- 0.13375 0.14543 0.19437 0.28958 0.30454 Eigenvalues --- 0.33677 0.34591 0.37329 0.38650 0.40533 Eigenvalues --- 0.40581 0.40592 0.40771 0.40812 0.53786 Eigenvalues --- 0.54542 0.59998 Eigenvectors required to have negative eigenvalues: R13 D41 A3 A7 D44 1 -0.28548 0.24813 0.24242 -0.24128 0.24066 R4 D5 R14 R12 A34 1 -0.23680 0.22848 -0.21573 -0.19111 -0.18607 RFO step: Lambda0=1.093635641D-03 Lambda=-2.31000737D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03925264 RMS(Int)= 0.00129469 Iteration 2 RMS(Cart)= 0.00140288 RMS(Int)= 0.00041381 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00041381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02400 0.00076 0.00000 -0.00240 -0.00235 2.02165 R2 2.02984 0.00014 0.00000 0.00044 0.00044 2.03027 R3 2.59987 0.00381 0.00000 -0.01414 -0.01419 2.58568 R4 4.64159 -0.00327 0.00000 0.02426 0.02454 4.66613 R5 4.49327 -0.00236 0.00000 -0.00138 -0.00160 4.49167 R6 2.03068 0.00034 0.00000 -0.00025 -0.00025 2.03043 R7 2.58613 0.01615 0.00000 0.05384 0.05379 2.63992 R8 2.03065 0.00018 0.00000 0.00010 0.00010 2.03075 R9 2.59730 0.00576 0.00000 -0.00878 -0.00877 2.58852 R10 2.02951 0.00018 0.00000 -0.00472 -0.00454 2.02497 R11 2.02976 0.00026 0.00000 0.00033 0.00033 2.03009 R12 4.75534 -0.00370 0.00000 -0.03796 -0.03761 4.71773 R13 4.65473 -0.00403 0.00000 -0.09241 -0.09267 4.56206 R14 4.67638 -0.00265 0.00000 -0.14311 -0.14325 4.53313 R15 2.03195 -0.00021 0.00000 -0.00079 -0.00078 2.03118 R16 2.02481 0.00130 0.00000 0.00080 0.00063 2.02544 R17 2.61024 0.00770 0.00000 -0.01034 -0.01029 2.59995 R18 2.02214 0.00226 0.00000 0.00214 0.00208 2.02422 R19 2.02970 0.00034 0.00000 -0.00021 -0.00021 2.02949 A1 2.00140 -0.00101 0.00000 0.00003 -0.00009 2.00131 A2 2.10719 0.00100 0.00000 0.00678 0.00606 2.11325 A3 1.94141 0.00147 0.00000 -0.02399 -0.02452 1.91689 A4 2.08465 -0.00044 0.00000 0.00929 0.00942 2.09407 A5 1.47077 0.00115 0.00000 0.03732 0.03797 1.50873 A6 1.68677 -0.00171 0.00000 -0.04291 -0.04344 1.64333 A7 1.15699 -0.00102 0.00000 0.03579 0.03502 1.19201 A8 2.06623 0.00097 0.00000 0.01024 0.01038 2.07661 A9 2.12767 -0.00238 0.00000 -0.00788 -0.00828 2.11940 A10 2.06349 0.00132 0.00000 0.00143 0.00148 2.06497 A11 2.06506 0.00070 0.00000 -0.00039 -0.00064 2.06442 A12 2.10987 0.00005 0.00000 0.01087 0.01027 2.12014 A13 2.07620 -0.00061 0.00000 0.00008 -0.00006 2.07614 A14 2.09384 -0.00037 0.00000 0.00900 0.00941 2.10325 A15 2.09761 -0.00013 0.00000 -0.00466 -0.00484 2.09277 A16 1.55044 -0.00068 0.00000 0.04285 0.04288 1.59333 A17 1.99457 0.00011 0.00000 0.00784 0.00728 2.00185 A18 2.02521 0.00143 0.00000 -0.06732 -0.06753 1.95768 A19 1.55295 0.00011 0.00000 -0.00527 -0.00508 1.54786 A20 1.10149 -0.00126 0.00000 0.06015 0.05941 1.16090 A21 1.34069 -0.00084 0.00000 0.08564 0.08572 1.42641 A22 2.09521 0.00116 0.00000 -0.03642 -0.03721 2.05800 A23 1.67813 -0.00023 0.00000 0.02070 0.02072 1.69885 A24 2.00627 0.00001 0.00000 -0.00043 -0.00128 2.00499 A25 2.09558 -0.00105 0.00000 -0.00642 -0.00691 2.08867 A26 2.07331 0.00017 0.00000 0.02457 0.02529 2.09860 A27 1.05653 -0.00135 0.00000 0.03635 0.03519 1.09172 A28 1.75678 0.00207 0.00000 -0.01676 -0.01741 1.73936 A29 2.03696 0.00021 0.00000 -0.01107 -0.01141 2.02554 A30 1.30754 -0.00044 0.00000 -0.00760 -0.00709 1.30045 A31 2.10175 -0.00059 0.00000 -0.00062 -0.00049 2.10126 A32 2.07986 -0.00080 0.00000 0.00928 0.00885 2.08871 A33 1.99923 0.00033 0.00000 0.01117 0.01070 2.00993 A34 1.09125 -0.00055 0.00000 0.02435 0.02324 1.11449 D1 1.78881 0.00173 0.00000 -0.00274 -0.00257 1.78624 D2 -1.79829 0.00054 0.00000 0.03702 0.03738 -1.76091 D3 0.15739 0.00009 0.00000 -0.03507 -0.03513 0.12226 D4 -2.77050 0.00155 0.00000 -0.02923 -0.02936 -2.79986 D5 0.61753 0.00176 0.00000 -0.04731 -0.04711 0.57042 D6 -0.09528 0.00018 0.00000 0.01006 0.01026 -0.08501 D7 -2.99043 0.00040 0.00000 -0.00803 -0.00749 -2.99792 D8 1.42581 0.00051 0.00000 0.02986 0.03010 1.45591 D9 -1.46935 0.00073 0.00000 0.01178 0.01235 -1.45700 D10 -0.36765 0.00046 0.00000 0.08446 0.08376 -0.28389 D11 -2.36208 0.00102 0.00000 0.07177 0.07164 -2.29044 D12 1.84320 0.00129 0.00000 0.05737 0.05806 1.90126 D13 1.92214 0.00181 0.00000 0.06338 0.06334 1.98548 D14 -0.38483 0.00069 0.00000 0.08629 0.08603 -0.29880 D15 -2.30899 0.00053 0.00000 0.07592 0.07586 -2.23313 D16 2.87810 0.00043 0.00000 0.03871 0.03831 2.91641 D17 0.00861 -0.00003 0.00000 -0.00509 -0.00515 0.00346 D18 -0.01743 0.00069 0.00000 0.01946 0.01946 0.00203 D19 -2.88692 0.00023 0.00000 -0.02434 -0.02400 -2.91092 D20 -0.65236 -0.00049 0.00000 0.06475 0.06425 -0.58811 D21 2.97463 0.00040 0.00000 0.03412 0.03359 3.00822 D22 1.43633 0.00066 0.00000 0.01506 0.01460 1.45093 D23 2.76304 -0.00115 0.00000 0.02073 0.02057 2.78362 D24 0.10684 -0.00026 0.00000 -0.00991 -0.01008 0.09677 D25 -1.43146 0.00000 0.00000 -0.02896 -0.02907 -1.46053 D26 1.78261 -0.00025 0.00000 -0.02065 -0.02130 1.76131 D27 2.17608 -0.00003 0.00000 -0.03458 -0.03494 2.14114 D28 -1.81729 -0.00114 0.00000 0.00492 0.00459 -1.81271 D29 -1.42382 -0.00092 0.00000 -0.00901 -0.00906 -1.43288 D30 -0.04659 -0.00013 0.00000 -0.03467 -0.03452 -0.08110 D31 0.34689 0.00008 0.00000 -0.04859 -0.04816 0.29873 D32 -2.03861 0.00056 0.00000 0.06593 0.06620 -1.97242 D33 0.10989 0.00017 0.00000 0.08091 0.07984 0.18973 D34 2.14633 0.00067 0.00000 0.07181 0.07197 2.21829 D35 0.11378 0.00016 0.00000 0.08537 0.08531 0.19908 D36 -2.12824 -0.00056 0.00000 0.05809 0.05828 -2.06997 D37 -0.04965 -0.00012 0.00000 -0.03790 -0.03819 -0.08785 D38 -1.62508 -0.00132 0.00000 0.01674 0.01619 -1.60889 D39 1.99813 0.00077 0.00000 -0.01780 -0.01891 1.97922 D40 0.06864 0.00004 0.00000 -0.03914 -0.03910 0.02954 D41 2.33504 0.00180 0.00000 -0.07024 -0.07060 2.26444 D42 -1.30261 -0.00049 0.00000 -0.02225 -0.02213 -1.32474 D43 1.45959 0.00052 0.00000 -0.06201 -0.06209 1.39751 D44 -2.55719 0.00228 0.00000 -0.09311 -0.09359 -2.65077 D45 0.08835 -0.00001 0.00000 -0.04512 -0.04512 0.04323 D46 -2.18869 -0.00136 0.00000 -0.02339 -0.02315 -2.21184 D47 0.07772 0.00040 0.00000 -0.05449 -0.05465 0.02306 D48 2.72325 -0.00189 0.00000 -0.00650 -0.00618 2.71707 D49 0.16975 -0.00013 0.00000 -0.03709 -0.03736 0.13239 D50 -1.96614 -0.00290 0.00000 0.00004 0.00035 -1.96579 D51 1.64997 -0.00042 0.00000 -0.04554 -0.04573 1.60424 Item Value Threshold Converged? Maximum Force 0.016150 0.000450 NO RMS Force 0.002218 0.000300 NO Maximum Displacement 0.141187 0.001800 NO RMS Displacement 0.039005 0.001200 NO Predicted change in Energy=-7.819378D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038185 1.428885 -0.530679 2 1 0 -0.435178 1.068468 -1.456417 3 1 0 0.090294 2.494461 -0.482474 4 6 0 -0.163202 0.702414 0.622058 5 1 0 -0.051654 1.201832 1.566831 6 6 0 -0.161121 -0.694488 0.606680 7 1 0 -0.049913 -1.213820 1.540888 8 6 0 -0.029878 -1.396675 -0.562091 9 1 0 -0.443050 -1.016149 -1.474641 10 1 0 0.091974 -2.463678 -0.535113 11 6 0 1.935985 -0.658894 -1.273115 12 1 0 1.838907 -1.217274 -2.186402 13 1 0 2.455034 -1.168611 -0.485989 14 6 0 1.910876 0.716225 -1.309617 15 1 0 2.426744 1.287637 -0.564782 16 1 0 1.754517 1.220508 -2.244840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069810 0.000000 3 H 1.074375 1.805032 0.000000 4 C 1.368281 2.127915 2.120302 0.000000 5 H 2.109807 3.050394 2.427074 1.074457 0.000000 6 C 2.411931 2.727542 3.379180 1.396988 2.128357 7 H 3.357890 3.786965 4.226701 2.128153 2.415793 8 C 2.825747 2.653491 3.893805 2.413743 3.359318 9 H 2.652013 2.084712 3.686900 2.725421 3.784599 10 H 3.894741 3.688189 4.958418 3.380576 4.227856 11 C 2.967723 2.939352 3.738359 3.138697 3.934247 12 H 3.642397 3.305898 4.442746 3.947289 4.849027 13 H 3.600712 3.781478 4.360058 3.403478 4.014543 14 C 2.216634 2.376887 2.675968 2.834317 3.515862 15 H 2.469208 3.005602 2.631006 2.908417 3.270105 16 H 2.489086 2.332272 2.738344 3.487861 4.217990 6 7 8 9 10 6 C 0.000000 7 H 1.074625 0.000000 8 C 1.369787 2.111009 0.000000 9 H 2.124817 3.047466 1.071569 0.000000 10 H 2.120798 2.427356 1.074277 1.806738 0.000000 11 C 2.816514 3.488602 2.216865 2.414136 2.683704 12 H 3.474871 4.178558 2.482525 2.398830 2.707776 13 H 2.874541 3.222582 2.496516 3.065872 2.695119 14 C 3.155230 3.961710 2.964737 2.927340 3.744334 15 H 3.463840 4.101824 3.638753 3.790910 4.418642 16 H 3.932944 4.849089 3.586831 3.228800 4.388672 11 12 13 14 15 11 C 0.000000 12 H 1.074852 0.000000 13 H 1.071817 1.809250 0.000000 14 C 1.375832 2.124230 2.127693 0.000000 15 H 2.128747 3.041346 2.457675 1.071173 0.000000 16 H 2.123519 2.439943 3.048307 1.073961 1.810799 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419904 1.420026 0.486064 2 1 0 0.116384 1.054864 1.444722 3 1 0 0.335901 2.484185 0.364447 4 6 0 1.285163 0.708252 -0.299365 5 1 0 1.813683 1.216570 -1.084691 6 6 0 1.298336 -0.688628 -0.288112 7 1 0 1.838288 -1.199013 -1.064499 8 6 0 0.443261 -1.405551 0.506360 9 1 0 0.147415 -1.029516 1.465179 10 1 0 0.388229 -2.473777 0.406679 11 6 0 -1.517908 -0.703116 -0.251859 12 1 0 -2.035566 -1.270237 0.500278 13 1 0 -1.381989 -1.211191 -1.185763 14 6 0 -1.547474 0.671726 -0.208873 15 1 0 -1.456211 1.244183 -1.109637 16 1 0 -2.053827 1.167680 0.597991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4370370 3.6153311 2.3514546 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3928001065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_HESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999437 0.001170 0.000505 0.033525 Ang= 3.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603078436 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0019 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 -0.000478120 0.001036934 0.000480298 2 1 -0.000588537 -0.000303905 -0.000210156 3 1 -0.000156922 -0.000043755 -0.000025826 4 6 -0.000522077 -0.001149914 -0.000373888 5 1 0.000137740 -0.000100064 -0.000031529 6 6 -0.000131007 0.000400436 -0.000148218 7 1 0.000361703 0.000137380 -0.000091599 8 6 -0.001985790 0.000357656 0.001474074 9 1 0.001905519 -0.000091433 -0.000413892 10 1 0.000479228 0.000026595 -0.000126127 11 6 0.001110808 0.000851005 -0.001522690 12 1 -0.001287731 0.000277676 0.000735939 13 1 -0.000336459 0.000903403 -0.000321723 14 6 0.001178910 -0.001499137 0.000642541 15 1 0.000001122 -0.000723453 -0.000132455 16 1 0.000311613 -0.000079425 0.000065250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001985790 RMS 0.000746564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001854431 RMS 0.000334863 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06184 0.00266 0.01017 0.01372 0.01550 Eigenvalues --- 0.01649 0.01844 0.02014 0.02220 0.02372 Eigenvalues --- 0.02491 0.02619 0.03020 0.03426 0.03987 Eigenvalues --- 0.05457 0.06155 0.06428 0.06492 0.07002 Eigenvalues --- 0.08375 0.08514 0.09614 0.11797 0.12186 Eigenvalues --- 0.13505 0.14701 0.19567 0.29463 0.30925 Eigenvalues --- 0.34130 0.35830 0.37479 0.38795 0.40536 Eigenvalues --- 0.40588 0.40611 0.40774 0.40813 0.53898 Eigenvalues --- 0.54589 0.60898 Eigenvectors required to have negative eigenvalues: D44 D41 A7 D5 A3 1 -0.26034 -0.25878 0.24443 -0.24233 -0.24110 R13 R4 D48 A34 A29 1 0.22366 0.20031 0.19816 0.19427 -0.19230 RFO step: Lambda0=2.334950827D-05 Lambda=-3.89192125D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03029691 RMS(Int)= 0.00078477 Iteration 2 RMS(Cart)= 0.00092490 RMS(Int)= 0.00030928 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00030928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02165 0.00017 0.00000 0.00327 0.00315 2.02480 R2 2.03027 -0.00006 0.00000 -0.00015 -0.00015 2.03013 R3 2.58568 -0.00003 0.00000 0.00332 0.00331 2.58899 R4 4.66613 0.00071 0.00000 0.05047 0.05070 4.71683 R5 4.49167 0.00082 0.00000 0.03432 0.03426 4.52592 R6 2.03043 -0.00006 0.00000 0.00010 0.00010 2.03053 R7 2.63992 -0.00103 0.00000 -0.00122 -0.00120 2.63873 R8 2.03075 -0.00011 0.00000 -0.00035 -0.00035 2.03039 R9 2.58852 -0.00064 0.00000 -0.00109 -0.00106 2.58746 R10 2.02497 0.00007 0.00000 -0.00184 -0.00176 2.02322 R11 2.03009 0.00002 0.00000 0.00046 0.00046 2.03055 R12 4.71773 0.00020 0.00000 -0.01640 -0.01627 4.70146 R13 4.56206 -0.00008 0.00000 -0.06492 -0.06543 4.49662 R14 4.53313 -0.00067 0.00000 -0.13060 -0.13049 4.40264 R15 2.03118 -0.00057 0.00000 -0.00179 -0.00146 2.02972 R16 2.02544 -0.00066 0.00000 -0.00276 -0.00284 2.02260 R17 2.59995 -0.00185 0.00000 -0.00254 -0.00256 2.59739 R18 2.02422 -0.00054 0.00000 -0.00086 -0.00087 2.02335 R19 2.02949 -0.00014 0.00000 -0.00047 -0.00047 2.02902 A1 2.00131 0.00004 0.00000 -0.00171 -0.00204 1.99927 A2 2.11325 -0.00008 0.00000 -0.00171 -0.00167 2.11157 A3 1.91689 -0.00028 0.00000 0.02213 0.02175 1.93864 A4 2.09407 0.00007 0.00000 -0.00193 -0.00169 2.09237 A5 1.50873 0.00027 0.00000 0.02284 0.02291 1.53164 A6 1.64333 -0.00003 0.00000 -0.02953 -0.02937 1.61396 A7 1.19201 0.00015 0.00000 -0.01935 -0.01971 1.17230 A8 2.07661 -0.00009 0.00000 -0.00306 -0.00284 2.07377 A9 2.11940 0.00026 0.00000 0.00382 0.00340 2.12280 A10 2.06497 -0.00022 0.00000 -0.00219 -0.00205 2.06292 A11 2.06442 -0.00007 0.00000 -0.00081 -0.00068 2.06374 A12 2.12014 -0.00002 0.00000 0.00116 0.00076 2.12090 A13 2.07614 0.00005 0.00000 -0.00140 -0.00122 2.07492 A14 2.10325 0.00029 0.00000 0.01186 0.01208 2.11533 A15 2.09277 -0.00013 0.00000 0.00050 0.00060 2.09337 A16 1.59333 0.00018 0.00000 0.03545 0.03542 1.62875 A17 2.00185 0.00002 0.00000 -0.00304 -0.00356 1.99828 A18 1.95768 -0.00062 0.00000 -0.03560 -0.03598 1.92170 A19 1.54786 -0.00001 0.00000 -0.02410 -0.02422 1.52364 A20 1.16090 0.00044 0.00000 0.02551 0.02492 1.18583 A21 1.42641 0.00041 0.00000 0.05173 0.05135 1.47776 A22 2.05800 -0.00011 0.00000 -0.00522 -0.00557 2.05243 A23 1.69885 0.00032 0.00000 0.03224 0.03177 1.73062 A24 2.00499 0.00027 0.00000 0.00569 0.00527 2.01027 A25 2.08867 0.00036 0.00000 0.00174 0.00190 2.09057 A26 2.09860 -0.00053 0.00000 -0.00532 -0.00489 2.09371 A27 1.09172 0.00030 0.00000 0.00396 0.00309 1.09481 A28 1.73936 0.00001 0.00000 -0.02173 -0.02218 1.71718 A29 2.02554 -0.00004 0.00000 0.03637 0.03647 2.06201 A30 1.30045 0.00003 0.00000 0.00659 0.00669 1.30714 A31 2.10126 -0.00005 0.00000 -0.00764 -0.00748 2.09378 A32 2.08871 -0.00002 0.00000 -0.00016 -0.00018 2.08853 A33 2.00993 0.00008 0.00000 -0.00018 -0.00036 2.00956 A34 1.11449 0.00020 0.00000 -0.02643 -0.02701 1.08747 D1 1.78624 0.00007 0.00000 0.01390 0.01407 1.80031 D2 -1.76091 0.00017 0.00000 -0.00036 -0.00004 -1.76094 D3 0.12226 -0.00012 0.00000 -0.02315 -0.02303 0.09923 D4 -2.79986 -0.00022 0.00000 0.00507 0.00509 -2.79477 D5 0.57042 0.00004 0.00000 0.01260 0.01286 0.58328 D6 -0.08501 -0.00012 0.00000 -0.00988 -0.00984 -0.09486 D7 -2.99792 0.00014 0.00000 -0.00234 -0.00207 -2.99999 D8 1.45591 0.00018 0.00000 -0.00056 -0.00034 1.45557 D9 -1.45700 0.00044 0.00000 0.00697 0.00744 -1.44956 D10 -0.28389 0.00016 0.00000 0.05107 0.05113 -0.23276 D11 -2.29044 0.00005 0.00000 0.04227 0.04181 -2.24862 D12 1.90126 -0.00004 0.00000 0.04222 0.04191 1.94317 D13 1.98548 0.00006 0.00000 0.04803 0.04790 2.03338 D14 -0.29880 0.00014 0.00000 0.05155 0.05189 -0.24690 D15 -2.23313 0.00004 0.00000 0.05301 0.05292 -2.18022 D16 2.91641 -0.00031 0.00000 -0.00732 -0.00755 2.90886 D17 0.00346 -0.00010 0.00000 -0.00183 -0.00173 0.00173 D18 0.00203 -0.00007 0.00000 0.00029 0.00029 0.00232 D19 -2.91092 0.00014 0.00000 0.00578 0.00611 -2.90481 D20 -0.58811 0.00019 0.00000 0.01140 0.01104 -0.57707 D21 3.00822 -0.00025 0.00000 -0.01125 -0.01177 2.99645 D22 1.45093 -0.00033 0.00000 -0.00384 -0.00419 1.44673 D23 2.78362 0.00042 0.00000 0.01685 0.01683 2.80044 D24 0.09677 -0.00002 0.00000 -0.00581 -0.00598 0.09078 D25 -1.46053 -0.00011 0.00000 0.00160 0.00159 -1.45894 D26 1.76131 0.00001 0.00000 -0.00252 -0.00284 1.75847 D27 2.14114 -0.00013 0.00000 -0.01458 -0.01547 2.12567 D28 -1.81271 0.00039 0.00000 0.01964 0.01957 -1.79314 D29 -1.43288 0.00024 0.00000 0.00758 0.00694 -1.42594 D30 -0.08110 0.00005 0.00000 -0.02978 -0.02940 -0.11051 D31 0.29873 -0.00009 0.00000 -0.04184 -0.04204 0.25669 D32 -1.97242 -0.00029 0.00000 0.04910 0.04902 -1.92340 D33 0.18973 -0.00006 0.00000 0.06962 0.06880 0.25853 D34 2.21829 -0.00015 0.00000 0.04939 0.04966 2.26796 D35 0.19908 -0.00002 0.00000 0.07586 0.07601 0.27509 D36 -2.06997 0.00048 0.00000 0.06013 0.06001 -2.00995 D37 -0.08785 0.00000 0.00000 -0.03414 -0.03435 -0.12219 D38 -1.60889 0.00021 0.00000 0.00912 0.00884 -1.60006 D39 1.97922 -0.00012 0.00000 0.00365 0.00291 1.98214 D40 0.02954 -0.00018 0.00000 -0.03738 -0.03756 -0.00802 D41 2.26444 -0.00026 0.00000 -0.01282 -0.01318 2.25126 D42 -1.32474 -0.00022 0.00000 -0.03310 -0.03310 -1.35784 D43 1.39751 -0.00028 0.00000 -0.06105 -0.06128 1.33623 D44 -2.65077 -0.00035 0.00000 -0.03650 -0.03690 -2.68768 D45 0.04323 -0.00031 0.00000 -0.05677 -0.05682 -0.01359 D46 -2.21184 0.00003 0.00000 -0.05446 -0.05435 -2.26619 D47 0.02306 -0.00005 0.00000 -0.02990 -0.02997 -0.00691 D48 2.71707 -0.00001 0.00000 -0.05018 -0.04989 2.66718 D49 0.13239 -0.00008 0.00000 -0.02281 -0.02297 0.10942 D50 -1.96579 -0.00001 0.00000 -0.01893 -0.01845 -1.98424 D51 1.60424 -0.00002 0.00000 0.00037 0.00046 1.60470 Item Value Threshold Converged? Maximum Force 0.001854 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.108380 0.001800 NO RMS Displacement 0.030207 0.001200 NO Predicted change in Energy=-2.014642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044463 1.427099 -0.547881 2 1 0 -0.445382 1.059388 -1.470983 3 1 0 0.075072 2.493927 -0.506660 4 6 0 -0.171641 0.709140 0.612011 5 1 0 -0.060912 1.218843 1.551435 6 6 0 -0.161274 -0.687174 0.613742 7 1 0 -0.045238 -1.193607 1.554208 8 6 0 -0.021363 -1.403392 -0.544804 9 1 0 -0.419566 -1.043160 -1.471053 10 1 0 0.117495 -2.468110 -0.503659 11 6 0 1.922004 -0.658226 -1.295133 12 1 0 1.781555 -1.183177 -2.221604 13 1 0 2.458076 -1.198299 -0.542460 14 6 0 1.917346 0.716179 -1.281731 15 1 0 2.444724 1.245300 -0.514705 16 1 0 1.785716 1.256111 -2.200426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071478 0.000000 3 H 1.074296 1.805186 0.000000 4 C 1.370033 2.129900 2.120792 0.000000 5 H 2.109685 3.050943 2.424889 1.074511 0.000000 6 C 2.415194 2.734461 3.380912 1.396353 2.126556 7 H 3.359595 3.793137 4.226057 2.127007 2.412502 8 C 2.830587 2.665124 3.898699 2.413213 3.357365 9 H 2.663667 2.102706 3.699420 2.733346 3.792192 10 H 3.898825 3.700782 4.962220 3.379828 4.224791 11 C 2.962086 2.930126 3.737502 3.144875 3.944400 12 H 3.598504 3.248350 4.401615 3.927494 4.837376 13 H 3.627043 3.793333 4.394601 3.447685 4.070905 14 C 2.211931 2.395014 2.674902 2.819605 3.491848 15 H 2.496038 3.049877 2.678505 2.898676 3.247745 16 H 2.471780 2.355544 2.706905 3.469903 4.181852 6 7 8 9 10 6 C 0.000000 7 H 1.074437 0.000000 8 C 1.369224 2.109605 0.000000 9 H 2.130683 3.052042 1.070640 0.000000 10 H 2.120856 2.426038 1.074522 1.804098 0.000000 11 C 2.825720 3.503629 2.212451 2.379510 2.675512 12 H 3.472721 4.194525 2.471976 2.329778 2.715047 13 H 2.908444 3.265366 2.487907 3.027734 2.663126 14 C 3.143705 3.942279 2.965507 2.931258 3.739593 15 H 3.434979 4.053218 3.619125 3.788906 4.382412 16 H 3.935311 4.842601 3.616570 3.268317 4.419480 11 12 13 14 15 11 C 0.000000 12 H 1.074080 0.000000 13 H 1.070312 1.810369 0.000000 14 C 1.374478 2.123524 2.122294 0.000000 15 H 2.122668 3.041513 2.443793 1.070713 0.000000 16 H 2.121984 2.439383 3.037276 1.073711 1.809990 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425023 1.415219 0.497811 2 1 0 0.123595 1.048479 1.458387 3 1 0 0.352627 2.481027 0.384122 4 6 0 1.289629 0.701867 -0.289955 5 1 0 1.819205 1.213296 -1.072620 6 6 0 1.295279 -0.694472 -0.292771 7 1 0 1.830508 -1.199178 -1.075853 8 6 0 0.434619 -1.415343 0.491055 9 1 0 0.122652 -1.054208 1.449454 10 1 0 0.366426 -2.481161 0.372816 11 6 0 -1.529595 -0.690194 -0.223760 12 1 0 -2.028126 -1.216560 0.568739 13 1 0 -1.434028 -1.232932 -1.141295 14 6 0 -1.529405 0.684230 -0.236017 15 1 0 -1.427289 1.210758 -1.162713 16 1 0 -2.038869 1.222640 0.540781 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4340453 3.6250076 2.3527649 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4698774018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_HESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000279 0.000072 0.004068 Ang= 0.47 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603178766 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0018 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 -0.000620710 -0.000423267 0.000729757 2 1 0.000587261 -0.000324530 0.000394677 3 1 0.000177160 0.000021839 0.000021183 4 6 -0.000167801 -0.000590229 -0.000323092 5 1 -0.000069049 -0.000042123 0.000033581 6 6 -0.000122739 0.001270957 -0.000542879 7 1 -0.000014066 0.000051729 0.000015857 8 6 -0.000159635 -0.000502280 0.000146693 9 1 -0.000442370 0.000526514 0.000390786 10 1 0.000030740 0.000109887 0.000095020 11 6 0.000864047 -0.000353175 -0.000747644 12 1 0.000322821 0.000178586 0.000169689 13 1 -0.000219601 -0.000385349 0.000463694 14 6 0.000554081 0.000068016 -0.001228832 15 1 -0.000384315 0.000159663 0.000308315 16 1 -0.000335824 0.000233762 0.000073196 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270957 RMS 0.000441792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001179602 RMS 0.000234657 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05282 0.00390 0.01286 0.01442 0.01535 Eigenvalues --- 0.01638 0.01822 0.02057 0.02218 0.02286 Eigenvalues --- 0.02499 0.02601 0.02965 0.03426 0.03727 Eigenvalues --- 0.05446 0.06277 0.06411 0.06554 0.06983 Eigenvalues --- 0.08340 0.08510 0.09629 0.11785 0.12210 Eigenvalues --- 0.13482 0.14672 0.19578 0.29559 0.30787 Eigenvalues --- 0.34083 0.36170 0.37540 0.38808 0.40537 Eigenvalues --- 0.40588 0.40624 0.40776 0.40813 0.53909 Eigenvalues --- 0.54599 0.60980 Eigenvectors required to have negative eigenvalues: R13 D44 R4 D41 A7 1 -0.25655 0.24418 -0.23898 0.23629 -0.22569 A3 D5 D48 A22 R12 1 0.22384 0.22208 -0.20290 0.19965 -0.18425 RFO step: Lambda0=1.071830892D-05 Lambda=-6.82238225D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00874645 RMS(Int)= 0.00007081 Iteration 2 RMS(Cart)= 0.00007899 RMS(Int)= 0.00003024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02480 -0.00010 0.00000 -0.00125 -0.00127 2.02353 R2 2.03013 0.00004 0.00000 -0.00007 -0.00007 2.03006 R3 2.58899 -0.00072 0.00000 0.00007 0.00007 2.58906 R4 4.71683 0.00014 0.00000 -0.02149 -0.02147 4.69536 R5 4.52592 -0.00021 0.00000 -0.01489 -0.01489 4.51103 R6 2.03053 0.00000 0.00000 -0.00007 -0.00007 2.03046 R7 2.63873 -0.00118 0.00000 -0.00431 -0.00431 2.63442 R8 2.03039 -0.00001 0.00000 0.00007 0.00007 2.03046 R9 2.58746 -0.00014 0.00000 0.00178 0.00178 2.58924 R10 2.02322 -0.00004 0.00000 0.00027 0.00028 2.02350 R11 2.03055 -0.00010 0.00000 -0.00048 -0.00048 2.03007 R12 4.70146 0.00030 0.00000 -0.00428 -0.00429 4.69718 R13 4.49662 0.00014 0.00000 0.00815 0.00811 4.50473 R14 4.40264 0.00037 0.00000 0.03226 0.03227 4.43491 R15 2.02972 -0.00038 0.00000 -0.00074 -0.00070 2.02902 R16 2.02260 0.00028 0.00000 0.00092 0.00092 2.02352 R17 2.59739 0.00028 0.00000 0.00275 0.00275 2.60014 R18 2.02335 0.00019 0.00000 0.00023 0.00023 2.02359 R19 2.02902 0.00010 0.00000 0.00015 0.00015 2.02917 A1 1.99927 0.00016 0.00000 0.00198 0.00198 2.00125 A2 2.11157 -0.00012 0.00000 -0.00381 -0.00383 2.10774 A3 1.93864 -0.00034 0.00000 -0.00382 -0.00384 1.93480 A4 2.09237 -0.00004 0.00000 0.00101 0.00103 2.09340 A5 1.53164 -0.00014 0.00000 -0.00559 -0.00559 1.52606 A6 1.61396 0.00046 0.00000 0.01107 0.01111 1.62507 A7 1.17230 0.00039 0.00000 0.00414 0.00413 1.17643 A8 2.07377 0.00015 0.00000 0.00162 0.00164 2.07541 A9 2.12280 -0.00017 0.00000 -0.00262 -0.00266 2.12013 A10 2.06292 0.00004 0.00000 0.00109 0.00111 2.06402 A11 2.06374 -0.00017 0.00000 0.00033 0.00035 2.06409 A12 2.12090 0.00029 0.00000 -0.00056 -0.00060 2.12031 A13 2.07492 -0.00009 0.00000 0.00029 0.00031 2.07523 A14 2.11533 -0.00039 0.00000 -0.00738 -0.00736 2.10797 A15 2.09337 0.00008 0.00000 0.00050 0.00049 2.09387 A16 1.62875 0.00036 0.00000 -0.00685 -0.00684 1.62190 A17 1.99828 0.00026 0.00000 0.00358 0.00353 2.00182 A18 1.92170 -0.00007 0.00000 0.01095 0.01090 1.93259 A19 1.52364 -0.00013 0.00000 0.00519 0.00517 1.52881 A20 1.18583 0.00015 0.00000 -0.00716 -0.00724 1.17859 A21 1.47776 0.00004 0.00000 -0.01527 -0.01534 1.46242 A22 2.05243 -0.00013 0.00000 0.00342 0.00336 2.05579 A23 1.73062 -0.00041 0.00000 -0.01219 -0.01224 1.71838 A24 2.01027 -0.00004 0.00000 0.00018 0.00014 2.01040 A25 2.09057 -0.00012 0.00000 -0.00047 -0.00045 2.09012 A26 2.09371 0.00031 0.00000 -0.00032 -0.00028 2.09343 A27 1.09481 0.00008 0.00000 -0.00160 -0.00170 1.09311 A28 1.71718 -0.00014 0.00000 0.00553 0.00550 1.72268 A29 2.06201 -0.00028 0.00000 -0.00930 -0.00928 2.05273 A30 1.30714 0.00009 0.00000 0.00134 0.00134 1.30848 A31 2.09378 0.00011 0.00000 0.00000 -0.00001 2.09377 A32 2.08853 0.00017 0.00000 0.00119 0.00119 2.08972 A33 2.00956 -0.00010 0.00000 0.00004 0.00005 2.00961 A34 1.08747 0.00024 0.00000 0.00711 0.00708 1.09456 D1 1.80031 -0.00029 0.00000 -0.00334 -0.00333 1.79698 D2 -1.76094 -0.00031 0.00000 -0.00503 -0.00503 -1.76597 D3 0.09923 -0.00003 0.00000 0.00436 0.00437 0.10361 D4 -2.79477 -0.00005 0.00000 0.00291 0.00291 -2.79186 D5 0.58328 -0.00013 0.00000 0.00231 0.00232 0.58560 D6 -0.09486 -0.00002 0.00000 0.00127 0.00126 -0.09359 D7 -2.99999 -0.00010 0.00000 0.00066 0.00067 -2.99931 D8 1.45557 0.00009 0.00000 0.00121 0.00124 1.45681 D9 -1.44956 0.00000 0.00000 0.00061 0.00065 -1.44892 D10 -0.23276 0.00008 0.00000 -0.00909 -0.00910 -0.24186 D11 -2.24862 0.00002 0.00000 -0.00842 -0.00845 -2.25707 D12 1.94317 0.00007 0.00000 -0.00905 -0.00907 1.93409 D13 2.03338 -0.00007 0.00000 -0.01045 -0.01047 2.02291 D14 -0.24690 0.00008 0.00000 -0.00897 -0.00895 -0.25586 D15 -2.18022 0.00013 0.00000 -0.01044 -0.01043 -2.19065 D16 2.90886 0.00012 0.00000 -0.00019 -0.00020 2.90867 D17 0.00173 0.00000 0.00000 -0.00053 -0.00052 0.00122 D18 0.00232 0.00002 0.00000 -0.00086 -0.00086 0.00146 D19 -2.90481 -0.00010 0.00000 -0.00121 -0.00118 -2.90599 D20 -0.57707 0.00012 0.00000 -0.00457 -0.00459 -0.58166 D21 2.99645 0.00020 0.00000 0.00343 0.00338 2.99983 D22 1.44673 0.00014 0.00000 0.00135 0.00132 1.44806 D23 2.80044 0.00000 0.00000 -0.00493 -0.00491 2.79553 D24 0.09078 0.00008 0.00000 0.00308 0.00306 0.09384 D25 -1.45894 0.00002 0.00000 0.00100 0.00100 -1.45794 D26 1.75847 0.00022 0.00000 0.00538 0.00535 1.76382 D27 2.12567 0.00015 0.00000 0.01047 0.01036 2.13603 D28 -1.79314 0.00012 0.00000 -0.00276 -0.00276 -1.79590 D29 -1.42594 0.00005 0.00000 0.00234 0.00226 -1.42369 D30 -0.11051 0.00003 0.00000 0.01032 0.01038 -0.10013 D31 0.25669 -0.00003 0.00000 0.01542 0.01539 0.27208 D32 -1.92340 0.00018 0.00000 -0.01680 -0.01681 -1.94021 D33 0.25853 -0.00010 0.00000 -0.02478 -0.02484 0.23369 D34 2.26796 0.00012 0.00000 -0.01765 -0.01764 2.25032 D35 0.27509 -0.00012 0.00000 -0.02726 -0.02724 0.24785 D36 -2.00995 -0.00010 0.00000 -0.01898 -0.01897 -2.02893 D37 -0.12219 0.00006 0.00000 0.01199 0.01200 -0.11019 D38 -1.60006 -0.00006 0.00000 -0.00471 -0.00473 -1.60479 D39 1.98214 -0.00039 0.00000 -0.00317 -0.00323 1.97891 D40 -0.00802 0.00014 0.00000 0.01115 0.01112 0.00310 D41 2.25126 -0.00028 0.00000 0.00356 0.00352 2.25479 D42 -1.35784 0.00012 0.00000 0.00653 0.00652 -1.35132 D43 1.33623 0.00009 0.00000 0.01892 0.01890 1.35512 D44 -2.68768 -0.00033 0.00000 0.01133 0.01130 -2.67638 D45 -0.01359 0.00007 0.00000 0.01431 0.01430 0.00071 D46 -2.26619 0.00047 0.00000 0.01748 0.01748 -2.24871 D47 -0.00691 0.00005 0.00000 0.00989 0.00988 0.00297 D48 2.66718 0.00044 0.00000 0.01287 0.01288 2.68006 D49 0.10942 -0.00004 0.00000 0.00412 0.00412 0.11355 D50 -1.98424 0.00034 0.00000 0.00491 0.00494 -1.97930 D51 1.60470 -0.00011 0.00000 0.00177 0.00178 1.60647 Item Value Threshold Converged? Maximum Force 0.001180 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.029883 0.001800 NO RMS Displacement 0.008770 0.001200 NO Predicted change in Energy=-2.904403D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040210 1.425920 -0.542748 2 1 0 -0.442621 1.057738 -1.464231 3 1 0 0.081270 2.492475 -0.501035 4 6 0 -0.170751 0.706671 0.616015 5 1 0 -0.062187 1.213642 1.557125 6 6 0 -0.161760 -0.687369 0.612349 7 1 0 -0.048008 -1.197908 1.550916 8 6 0 -0.020581 -1.399015 -0.549968 9 1 0 -0.423404 -1.029828 -1.470848 10 1 0 0.114122 -2.464197 -0.514040 11 6 0 1.924635 -0.660215 -1.290301 12 1 0 1.796954 -1.194382 -2.212915 13 1 0 2.456165 -1.190231 -0.526646 14 6 0 1.913493 0.715674 -1.290660 15 1 0 2.438543 1.254985 -0.528979 16 1 0 1.776493 1.246884 -2.213736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070806 0.000000 3 H 1.074261 1.805735 0.000000 4 C 1.370070 2.127107 2.121417 0.000000 5 H 2.110690 3.049201 2.427348 1.074473 0.000000 6 C 2.411435 2.726989 3.377884 1.394074 2.125172 7 H 3.356779 3.786128 4.224470 2.125212 2.411599 8 C 2.825013 2.655114 3.893130 2.411635 3.356717 9 H 2.653094 2.087664 3.688069 2.726584 3.785796 10 H 3.893283 3.690101 4.956798 3.378251 4.224607 11 C 2.961657 2.930105 3.736360 3.145324 3.945458 12 H 3.609795 3.263169 4.412145 3.935570 4.844397 13 H 3.616130 3.786210 4.382135 3.435782 4.057438 14 C 2.209249 2.387134 2.671623 2.824812 3.501595 15 H 2.484678 3.035574 2.662498 2.901736 3.256868 16 H 2.474806 2.349894 2.712678 3.477223 4.195384 6 7 8 9 10 6 C 0.000000 7 H 1.074475 0.000000 8 C 1.370165 2.110666 0.000000 9 H 2.127310 3.049628 1.070788 0.000000 10 H 2.121787 2.427718 1.074266 1.806054 0.000000 11 C 2.823803 3.500421 2.208571 2.383799 2.671121 12 H 3.475017 4.191697 2.471983 2.346856 2.707495 13 H 2.898915 3.253798 2.485640 3.034660 2.666141 14 C 3.145894 3.947637 2.959928 2.922384 3.735298 15 H 3.440486 4.065167 3.618210 3.781299 4.385825 16 H 3.935088 4.845453 3.605326 3.251898 4.407330 11 12 13 14 15 11 C 0.000000 12 H 1.073710 0.000000 13 H 1.070798 1.810546 0.000000 14 C 1.375933 2.124253 2.123837 0.000000 15 H 2.124076 3.040834 2.445280 1.070837 0.000000 16 H 2.124077 2.441352 3.041012 1.073789 1.810188 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429949 1.412417 0.492815 2 1 0 0.127872 1.045754 1.452467 3 1 0 0.360424 2.478257 0.377974 4 6 0 1.295033 0.695141 -0.290918 5 1 0 1.830438 1.202391 -1.072283 6 6 0 1.293142 -0.698932 -0.289569 7 1 0 1.828288 -1.209205 -1.069143 8 6 0 0.425194 -1.412592 0.494465 9 1 0 0.119968 -1.041896 1.451548 10 1 0 0.353054 -2.478534 0.382169 11 6 0 -1.530041 -0.686351 -0.231769 12 1 0 -2.038738 -1.220664 0.548354 13 1 0 -1.424369 -1.218812 -1.154768 14 6 0 -1.529087 0.689578 -0.228614 15 1 0 -1.425429 1.226462 -1.149322 16 1 0 -2.036646 1.220679 0.554545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4464506 3.6243244 2.3545590 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5635648451 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_HESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000070 0.000547 0.001856 Ang= 0.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603207505 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0018 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 0.000029809 -0.000012539 -0.000160322 2 1 0.000107650 0.000016094 -0.000094239 3 1 0.000019148 0.000018842 -0.000042595 4 6 0.000153713 0.000044550 0.000157104 5 1 -0.000049111 0.000012237 0.000010996 6 6 0.000095989 -0.000177211 0.000137764 7 1 -0.000043941 -0.000013935 0.000007537 8 6 0.000136556 0.000203728 -0.000132247 9 1 -0.000096892 -0.000138762 -0.000005673 10 1 -0.000024234 -0.000000775 -0.000025903 11 6 -0.000206261 -0.000179396 0.000126286 12 1 0.000038899 -0.000024229 -0.000021013 13 1 0.000005936 -0.000059271 -0.000026644 14 6 -0.000080088 0.000312845 0.000031231 15 1 -0.000056389 -0.000009518 0.000030609 16 1 -0.000030782 0.000007339 0.000007108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312845 RMS 0.000100035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240597 RMS 0.000051239 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05573 0.00423 0.01228 0.01382 0.01568 Eigenvalues --- 0.01629 0.01837 0.02023 0.02091 0.02270 Eigenvalues --- 0.02548 0.02577 0.02929 0.03419 0.03681 Eigenvalues --- 0.05388 0.06410 0.06515 0.06567 0.06969 Eigenvalues --- 0.08336 0.08501 0.09629 0.11786 0.12209 Eigenvalues --- 0.13488 0.14643 0.19621 0.29535 0.30839 Eigenvalues --- 0.34120 0.36409 0.37669 0.38863 0.40538 Eigenvalues --- 0.40588 0.40638 0.40777 0.40813 0.53953 Eigenvalues --- 0.54604 0.61106 Eigenvectors required to have negative eigenvalues: D44 R4 R13 D41 A7 1 0.24489 -0.24390 -0.23998 0.23160 -0.22019 A3 D5 D48 A22 R12 1 0.21704 0.21579 -0.20354 0.20208 -0.18833 RFO step: Lambda0=6.870034442D-07 Lambda=-2.13583650D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073735 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02353 0.00002 0.00000 0.00002 0.00002 2.02355 R2 2.03006 0.00002 0.00000 0.00007 0.00007 2.03013 R3 2.58906 0.00021 0.00000 0.00006 0.00006 2.58912 R4 4.69536 -0.00011 0.00000 -0.00001 -0.00001 4.69535 R5 4.51103 -0.00012 0.00000 -0.00203 -0.00203 4.50900 R6 2.03046 0.00001 0.00000 0.00001 0.00001 2.03047 R7 2.63442 0.00015 0.00000 0.00047 0.00047 2.63489 R8 2.03046 0.00001 0.00000 -0.00002 -0.00002 2.03044 R9 2.58924 0.00006 0.00000 -0.00025 -0.00025 2.58899 R10 2.02350 -0.00002 0.00000 -0.00006 -0.00006 2.02343 R11 2.03007 0.00000 0.00000 0.00001 0.00001 2.03008 R12 4.69718 -0.00009 0.00000 -0.00091 -0.00091 4.69627 R13 4.50473 -0.00001 0.00000 0.00179 0.00179 4.50652 R14 4.43491 0.00001 0.00000 0.00101 0.00101 4.43592 R15 2.02902 0.00003 0.00000 -0.00002 -0.00002 2.02900 R16 2.02352 0.00002 0.00000 -0.00009 -0.00009 2.02343 R17 2.60014 0.00024 0.00000 0.00007 0.00007 2.60021 R18 2.02359 0.00000 0.00000 -0.00007 -0.00007 2.02352 R19 2.02917 0.00000 0.00000 -0.00002 -0.00002 2.02915 A1 2.00125 -0.00005 0.00000 -0.00031 -0.00031 2.00094 A2 2.10774 0.00006 0.00000 0.00120 0.00120 2.10895 A3 1.93480 0.00004 0.00000 -0.00153 -0.00153 1.93327 A4 2.09340 0.00000 0.00000 0.00022 0.00022 2.09362 A5 1.52606 -0.00001 0.00000 -0.00019 -0.00019 1.52586 A6 1.62507 -0.00007 0.00000 -0.00093 -0.00093 1.62414 A7 1.17643 -0.00006 0.00000 0.00137 0.00137 1.17780 A8 2.07541 0.00000 0.00000 -0.00012 -0.00012 2.07528 A9 2.12013 -0.00001 0.00000 0.00009 0.00009 2.12022 A10 2.06402 0.00002 0.00000 0.00029 0.00029 2.06432 A11 2.06409 0.00004 0.00000 0.00035 0.00035 2.06444 A12 2.12031 -0.00007 0.00000 -0.00061 -0.00061 2.11970 A13 2.07523 0.00004 0.00000 0.00031 0.00031 2.07554 A14 2.10797 0.00007 0.00000 0.00057 0.00057 2.10854 A15 2.09387 -0.00001 0.00000 0.00017 0.00017 2.09404 A16 1.62190 -0.00006 0.00000 -0.00025 -0.00025 1.62165 A17 2.00182 -0.00006 0.00000 -0.00071 -0.00071 2.00111 A18 1.93259 0.00007 0.00000 0.00096 0.00096 1.93355 A19 1.52881 0.00000 0.00000 -0.00085 -0.00085 1.52796 A20 1.17859 -0.00006 0.00000 -0.00079 -0.00079 1.17780 A21 1.46242 -0.00005 0.00000 -0.00062 -0.00062 1.46180 A22 2.05579 0.00000 0.00000 -0.00075 -0.00075 2.05505 A23 1.71838 0.00003 0.00000 0.00076 0.00076 1.71914 A24 2.01040 -0.00003 0.00000 -0.00010 -0.00010 2.01031 A25 2.09012 0.00000 0.00000 0.00003 0.00003 2.09015 A26 2.09343 0.00001 0.00000 0.00015 0.00015 2.09358 A27 1.09311 -0.00002 0.00000 0.00041 0.00041 1.09352 A28 1.72268 -0.00003 0.00000 -0.00088 -0.00088 1.72181 A29 2.05273 0.00007 0.00000 -0.00027 -0.00027 2.05246 A30 1.30848 -0.00003 0.00000 -0.00072 -0.00072 1.30776 A31 2.09377 0.00000 0.00000 0.00056 0.00056 2.09434 A32 2.08972 0.00001 0.00000 0.00025 0.00025 2.08997 A33 2.00961 0.00000 0.00000 0.00003 0.00003 2.00964 A34 1.09456 -0.00006 0.00000 0.00047 0.00047 1.09503 D1 1.79698 -0.00001 0.00000 -0.00128 -0.00128 1.79570 D2 -1.76597 0.00003 0.00000 0.00151 0.00151 -1.76446 D3 0.10361 0.00001 0.00000 -0.00013 -0.00013 0.10347 D4 -2.79186 0.00000 0.00000 -0.00122 -0.00122 -2.79308 D5 0.58560 -0.00004 0.00000 -0.00253 -0.00253 0.58307 D6 -0.09359 0.00003 0.00000 0.00161 0.00161 -0.09198 D7 -2.99931 -0.00001 0.00000 0.00030 0.00030 -2.99902 D8 1.45681 -0.00002 0.00000 0.00086 0.00086 1.45767 D9 -1.44892 -0.00007 0.00000 -0.00045 -0.00045 -1.44937 D10 -0.24186 -0.00001 0.00000 0.00034 0.00034 -0.24152 D11 -2.25707 0.00004 0.00000 0.00095 0.00095 -2.25612 D12 1.93409 0.00004 0.00000 0.00072 0.00072 1.93481 D13 2.02291 -0.00001 0.00000 0.00005 0.00005 2.02296 D14 -0.25586 -0.00001 0.00000 0.00021 0.00021 -0.25564 D15 -2.19065 0.00001 0.00000 0.00049 0.00049 -2.19016 D16 2.90867 0.00002 0.00000 -0.00010 -0.00010 2.90857 D17 0.00122 -0.00002 0.00000 -0.00040 -0.00040 0.00082 D18 0.00146 -0.00002 0.00000 -0.00135 -0.00135 0.00011 D19 -2.90599 -0.00006 0.00000 -0.00165 -0.00165 -2.90764 D20 -0.58166 -0.00002 0.00000 -0.00035 -0.00035 -0.58202 D21 2.99983 0.00002 0.00000 -0.00028 -0.00028 2.99956 D22 1.44806 0.00005 0.00000 0.00084 0.00084 1.44890 D23 2.79553 -0.00006 0.00000 -0.00066 -0.00066 2.79487 D24 0.09384 -0.00002 0.00000 -0.00059 -0.00059 0.09325 D25 -1.45794 0.00001 0.00000 0.00053 0.00053 -1.45740 D26 1.76382 0.00000 0.00000 0.00029 0.00029 1.76411 D27 2.13603 0.00001 0.00000 0.00002 0.00002 2.13605 D28 -1.79590 -0.00002 0.00000 0.00041 0.00041 -1.79549 D29 -1.42369 -0.00001 0.00000 0.00013 0.00013 -1.42355 D30 -0.10013 -0.00002 0.00000 -0.00042 -0.00042 -0.10055 D31 0.27208 -0.00001 0.00000 -0.00069 -0.00069 0.27138 D32 -1.94021 -0.00004 0.00000 0.00015 0.00015 -1.94006 D33 0.23369 0.00004 0.00000 0.00097 0.00097 0.23466 D34 2.25032 -0.00002 0.00000 0.00000 0.00000 2.25032 D35 0.24785 0.00003 0.00000 0.00083 0.00083 0.24868 D36 -2.02893 0.00000 0.00000 0.00049 0.00049 -2.02843 D37 -0.11019 -0.00001 0.00000 -0.00032 -0.00032 -0.11051 D38 -1.60479 -0.00001 0.00000 0.00041 0.00041 -1.60438 D39 1.97891 0.00004 0.00000 0.00023 0.00023 1.97913 D40 0.00310 -0.00005 0.00000 -0.00099 -0.00099 0.00211 D41 2.25479 0.00001 0.00000 -0.00174 -0.00174 2.25305 D42 -1.35132 0.00001 0.00000 0.00032 0.00032 -1.35100 D43 1.35512 -0.00003 0.00000 -0.00091 -0.00091 1.35421 D44 -2.67638 0.00003 0.00000 -0.00166 -0.00166 -2.67804 D45 0.00071 0.00003 0.00000 0.00039 0.00039 0.00110 D46 -2.24871 -0.00008 0.00000 -0.00075 -0.00075 -2.24946 D47 0.00297 -0.00003 0.00000 -0.00150 -0.00150 0.00147 D48 2.68006 -0.00002 0.00000 0.00056 0.00056 2.68061 D49 0.11355 0.00001 0.00000 -0.00005 -0.00005 0.11349 D50 -1.97930 0.00000 0.00000 0.00098 0.00098 -1.97832 D51 1.60647 0.00000 0.00000 -0.00103 -0.00103 1.60545 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.003100 0.001800 NO RMS Displacement 0.000737 0.001200 YES Predicted change in Energy=-7.243374D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040613 1.425697 -0.543033 2 1 0 -0.440981 1.057185 -1.465290 3 1 0 0.080955 2.492298 -0.501851 4 6 0 -0.170414 0.706669 0.615987 5 1 0 -0.062663 1.214229 1.556878 6 6 0 -0.161147 -0.687619 0.612757 7 1 0 -0.046739 -1.198165 1.551228 8 6 0 -0.020855 -1.398825 -0.549782 9 1 0 -0.424679 -1.030143 -1.470387 10 1 0 0.114436 -2.463959 -0.514458 11 6 0 1.924304 -0.660141 -1.290388 12 1 0 1.796074 -1.193941 -2.213127 13 1 0 2.455482 -1.190864 -0.527046 14 6 0 1.914034 0.715791 -1.290287 15 1 0 2.438144 1.255008 -0.527943 16 1 0 1.776813 1.247622 -2.212962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070819 0.000000 3 H 1.074297 1.805597 0.000000 4 C 1.370101 2.127859 2.121608 0.000000 5 H 2.110647 3.049801 2.427437 1.074478 0.000000 6 C 2.411739 2.727806 3.378289 1.394322 2.125580 7 H 3.357174 3.787005 4.225040 2.125644 2.412454 8 C 2.824599 2.654552 3.892750 2.411326 3.356757 9 H 2.653044 2.087398 3.687997 2.726560 3.785842 10 H 3.892850 3.689312 4.956386 3.378154 4.225029 11 C 2.961445 2.928202 3.735986 3.144881 3.945659 12 H 3.609035 3.260558 4.411173 3.934879 4.844288 13 H 3.616232 3.784642 4.382316 3.435474 4.058111 14 C 2.209751 2.386057 2.671664 2.824693 3.501731 15 H 2.484674 3.034323 2.662313 2.900660 3.256099 16 H 2.474552 2.348167 2.711651 3.476676 4.194816 6 7 8 9 10 6 C 0.000000 7 H 1.074465 0.000000 8 C 1.370034 2.110729 0.000000 9 H 2.127502 3.049792 1.070754 0.000000 10 H 2.121779 2.428018 1.074272 1.805623 0.000000 11 C 2.823442 3.499894 2.208573 2.384748 2.670477 12 H 3.474578 4.191222 2.471826 2.347389 2.706719 13 H 2.898129 3.252750 2.485158 3.034972 2.664850 14 C 3.146031 3.947413 2.960362 2.924090 3.735140 15 H 3.439667 4.063945 3.618008 3.782311 4.385261 16 H 3.935166 4.845239 3.605754 3.253644 4.407295 11 12 13 14 15 11 C 0.000000 12 H 1.073700 0.000000 13 H 1.070751 1.810440 0.000000 14 C 1.375970 2.124293 2.123919 0.000000 15 H 2.124417 3.041290 2.445933 1.070801 0.000000 16 H 2.124254 2.441639 3.041236 1.073780 1.810167 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428803 1.412597 0.493357 2 1 0 0.124949 1.045355 1.452241 3 1 0 0.357935 2.478417 0.378820 4 6 0 1.294167 0.696270 -0.290990 5 1 0 1.829635 1.204560 -1.071643 6 6 0 1.293576 -0.698052 -0.290106 7 1 0 1.828654 -1.207893 -1.069995 8 6 0 0.426729 -1.412001 0.494652 9 1 0 0.122065 -1.042042 1.452162 10 1 0 0.354688 -2.477967 0.382453 11 6 0 -1.529237 -0.687610 -0.231466 12 1 0 -2.037180 -1.221972 0.549099 13 1 0 -1.422987 -1.220711 -1.153974 14 6 0 -1.529840 0.688358 -0.229275 15 1 0 -1.425459 1.225217 -1.149874 16 1 0 -2.037479 1.219662 0.553683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4460975 3.6244341 2.3548668 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5634584859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_HESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000004 -0.000437 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208210 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0018 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 0.000110030 -0.000003345 -0.000048641 2 1 0.000017241 -0.000020259 0.000018385 3 1 -0.000031430 -0.000000946 0.000006162 4 6 -0.000013415 0.000065512 0.000029283 5 1 -0.000001341 -0.000009279 0.000003353 6 6 0.000051065 0.000027821 0.000029767 7 1 -0.000028186 0.000003675 0.000004698 8 6 0.000108923 -0.000023194 -0.000087379 9 1 -0.000056435 -0.000031452 -0.000012846 10 1 -0.000029086 -0.000013049 0.000024430 11 6 -0.000087523 0.000037784 0.000044157 12 1 0.000046521 -0.000014435 -0.000041695 13 1 0.000018331 -0.000058939 0.000007204 14 6 -0.000095002 0.000098476 -0.000006328 15 1 -0.000003063 -0.000046762 0.000034781 16 1 -0.000006630 -0.000011608 -0.000005330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110030 RMS 0.000044361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074282 RMS 0.000018376 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05043 0.00369 0.00962 0.01501 0.01604 Eigenvalues --- 0.01613 0.01873 0.02067 0.02176 0.02270 Eigenvalues --- 0.02451 0.02574 0.02822 0.03363 0.03501 Eigenvalues --- 0.05342 0.06244 0.06480 0.06700 0.06877 Eigenvalues --- 0.08384 0.08505 0.09607 0.11796 0.12248 Eigenvalues --- 0.13496 0.14619 0.19674 0.29519 0.30854 Eigenvalues --- 0.34119 0.36490 0.37741 0.38905 0.40539 Eigenvalues --- 0.40588 0.40644 0.40779 0.40814 0.53989 Eigenvalues --- 0.54610 0.61084 Eigenvectors required to have negative eigenvalues: R4 R13 D44 D41 D48 1 -0.24713 -0.23045 0.22405 0.21312 -0.21223 A22 R12 A7 A3 D5 1 0.20710 -0.20603 -0.20287 0.19652 0.18934 RFO step: Lambda0=1.025805811D-07 Lambda=-7.63490982D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113142 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02355 0.00000 0.00000 -0.00014 -0.00014 2.02341 R2 2.03013 0.00000 0.00000 -0.00003 -0.00003 2.03009 R3 2.58912 0.00000 0.00000 -0.00019 -0.00019 2.58893 R4 4.69535 -0.00004 0.00000 0.00056 0.00056 4.69592 R5 4.50900 -0.00005 0.00000 -0.00096 -0.00096 4.50804 R6 2.03047 0.00000 0.00000 -0.00002 -0.00002 2.03045 R7 2.63489 0.00003 0.00000 0.00000 0.00000 2.63488 R8 2.03044 0.00000 0.00000 0.00000 0.00000 2.03045 R9 2.58899 0.00007 0.00000 0.00016 0.00016 2.58915 R10 2.02343 0.00002 0.00000 0.00013 0.00013 2.02356 R11 2.03008 0.00001 0.00000 0.00003 0.00003 2.03011 R12 4.69627 -0.00003 0.00000 -0.00132 -0.00132 4.69495 R13 4.50652 -0.00001 0.00000 0.00056 0.00056 4.50708 R14 4.43592 0.00001 0.00000 0.00031 0.00031 4.43623 R15 2.02900 0.00004 0.00000 0.00008 0.00008 2.02908 R16 2.02343 0.00005 0.00000 0.00015 0.00015 2.02357 R17 2.60021 0.00004 0.00000 -0.00004 -0.00004 2.60017 R18 2.02352 0.00002 0.00000 -0.00002 -0.00002 2.02350 R19 2.02915 0.00000 0.00000 -0.00005 -0.00005 2.02910 A1 2.00094 0.00000 0.00000 0.00033 0.00033 2.00127 A2 2.10895 0.00001 0.00000 -0.00041 -0.00041 2.10853 A3 1.93327 0.00001 0.00000 -0.00025 -0.00025 1.93302 A4 2.09362 -0.00002 0.00000 0.00015 0.00015 2.09378 A5 1.52586 0.00002 0.00000 0.00111 0.00111 1.52698 A6 1.62414 -0.00002 0.00000 -0.00087 -0.00087 1.62328 A7 1.17780 -0.00001 0.00000 0.00041 0.00041 1.17821 A8 2.07528 0.00002 0.00000 0.00022 0.00022 2.07550 A9 2.12022 -0.00001 0.00000 -0.00025 -0.00025 2.11997 A10 2.06432 -0.00001 0.00000 0.00000 0.00000 2.06431 A11 2.06444 -0.00002 0.00000 -0.00019 -0.00019 2.06424 A12 2.11970 0.00002 0.00000 0.00040 0.00040 2.12009 A13 2.07554 0.00000 0.00000 -0.00015 -0.00015 2.07539 A14 2.10854 -0.00001 0.00000 0.00015 0.00015 2.10868 A15 2.09404 0.00000 0.00000 -0.00035 -0.00035 2.09369 A16 1.62165 -0.00001 0.00000 0.00123 0.00123 1.62288 A17 2.00111 0.00000 0.00000 -0.00014 -0.00014 2.00097 A18 1.93355 0.00003 0.00000 0.00031 0.00030 1.93386 A19 1.52796 0.00000 0.00000 -0.00088 -0.00088 1.52708 A20 1.17780 -0.00002 0.00000 -0.00038 -0.00038 1.17742 A21 1.46180 -0.00001 0.00000 0.00052 0.00052 1.46232 A22 2.05505 0.00000 0.00000 -0.00094 -0.00094 2.05410 A23 1.71914 0.00001 0.00000 0.00107 0.00107 1.72021 A24 2.01031 -0.00001 0.00000 -0.00021 -0.00021 2.01010 A25 2.09015 0.00000 0.00000 -0.00020 -0.00020 2.08994 A26 2.09358 0.00000 0.00000 0.00030 0.00030 2.09388 A27 1.09352 -0.00001 0.00000 0.00046 0.00046 1.09398 A28 1.72181 0.00001 0.00000 -0.00091 -0.00091 1.72090 A29 2.05246 0.00001 0.00000 0.00070 0.00070 2.05316 A30 1.30776 0.00000 0.00000 0.00021 0.00021 1.30796 A31 2.09434 -0.00002 0.00000 -0.00044 -0.00044 2.09390 A32 2.08997 -0.00001 0.00000 0.00012 0.00012 2.09009 A33 2.00964 0.00002 0.00000 0.00044 0.00044 2.01008 A34 1.09503 -0.00001 0.00000 -0.00027 -0.00027 1.09475 D1 1.79570 0.00002 0.00000 0.00010 0.00010 1.79580 D2 -1.76446 0.00000 0.00000 0.00031 0.00031 -1.76415 D3 0.10347 -0.00001 0.00000 -0.00124 -0.00124 0.10223 D4 -2.79308 0.00001 0.00000 -0.00043 -0.00043 -2.79351 D5 0.58307 0.00002 0.00000 -0.00026 -0.00026 0.58281 D6 -0.09198 -0.00001 0.00000 -0.00018 -0.00018 -0.09216 D7 -2.99902 -0.00001 0.00000 -0.00001 -0.00001 -2.99903 D8 1.45767 0.00000 0.00000 0.00061 0.00061 1.45828 D9 -1.44937 0.00001 0.00000 0.00079 0.00079 -1.44858 D10 -0.24152 0.00002 0.00000 0.00292 0.00292 -0.23860 D11 -2.25612 0.00001 0.00000 0.00215 0.00215 -2.25396 D12 1.93481 0.00003 0.00000 0.00194 0.00194 1.93675 D13 2.02296 0.00001 0.00000 0.00211 0.00211 2.02507 D14 -0.25564 0.00002 0.00000 0.00297 0.00297 -0.25267 D15 -2.19016 0.00000 0.00000 0.00244 0.00244 -2.18772 D16 2.90857 0.00001 0.00000 -0.00046 -0.00046 2.90810 D17 0.00082 0.00000 0.00000 -0.00071 -0.00071 0.00011 D18 0.00011 0.00001 0.00000 -0.00032 -0.00032 -0.00022 D19 -2.90764 0.00000 0.00000 -0.00057 -0.00057 -2.90821 D20 -0.58202 -0.00001 0.00000 -0.00087 -0.00087 -0.58289 D21 2.99956 0.00001 0.00000 0.00007 0.00007 2.99963 D22 1.44890 0.00001 0.00000 0.00040 0.00040 1.44930 D23 2.79487 -0.00002 0.00000 -0.00112 -0.00112 2.79375 D24 0.09325 -0.00001 0.00000 -0.00017 -0.00017 0.09308 D25 -1.45740 0.00000 0.00000 0.00015 0.00015 -1.45725 D26 1.76411 -0.00001 0.00000 0.00067 0.00067 1.76478 D27 2.13605 -0.00001 0.00000 -0.00011 -0.00011 2.13594 D28 -1.79549 -0.00003 0.00000 -0.00029 -0.00029 -1.79577 D29 -1.42355 -0.00003 0.00000 -0.00106 -0.00106 -1.42462 D30 -0.10055 -0.00001 0.00000 -0.00124 -0.00124 -0.10179 D31 0.27138 0.00000 0.00000 -0.00201 -0.00202 0.26937 D32 -1.94006 0.00003 0.00000 0.00198 0.00198 -1.93809 D33 0.23466 0.00002 0.00000 0.00285 0.00285 0.23751 D34 2.25032 0.00002 0.00000 0.00238 0.00238 2.25270 D35 0.24868 0.00002 0.00000 0.00287 0.00287 0.25154 D36 -2.02843 0.00001 0.00000 0.00221 0.00221 -2.02622 D37 -0.11051 -0.00001 0.00000 -0.00125 -0.00125 -0.11176 D38 -1.60438 -0.00002 0.00000 -0.00061 -0.00061 -1.60499 D39 1.97913 0.00000 0.00000 -0.00029 -0.00029 1.97884 D40 0.00211 0.00000 0.00000 -0.00132 -0.00132 0.00079 D41 2.25305 0.00001 0.00000 -0.00147 -0.00147 2.25158 D42 -1.35100 0.00000 0.00000 -0.00107 -0.00107 -1.35207 D43 1.35421 0.00001 0.00000 -0.00086 -0.00086 1.35335 D44 -2.67804 0.00003 0.00000 -0.00101 -0.00101 -2.67905 D45 0.00110 0.00001 0.00000 -0.00061 -0.00061 0.00049 D46 -2.24946 -0.00001 0.00000 -0.00119 -0.00119 -2.25065 D47 0.00147 0.00000 0.00000 -0.00134 -0.00134 0.00014 D48 2.68061 -0.00001 0.00000 -0.00093 -0.00093 2.67968 D49 0.11349 -0.00001 0.00000 -0.00128 -0.00128 0.11221 D50 -1.97832 -0.00002 0.00000 -0.00020 -0.00020 -1.97852 D51 1.60545 0.00000 0.00000 -0.00052 -0.00052 1.60493 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004005 0.001800 NO RMS Displacement 0.001131 0.001200 YES Predicted change in Energy=-3.305940D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040671 1.425744 -0.543341 2 1 0 -0.440254 1.056211 -1.465443 3 1 0 0.080396 2.492405 -0.502712 4 6 0 -0.170808 0.707206 0.615828 5 1 0 -0.063707 1.214980 1.556667 6 6 0 -0.160877 -0.687075 0.612855 7 1 0 -0.046318 -1.197213 1.551533 8 6 0 -0.020426 -1.398940 -0.549364 9 1 0 -0.425196 -1.031452 -1.470110 10 1 0 0.115245 -2.464009 -0.513066 11 6 0 1.923984 -0.660148 -1.291421 12 1 0 1.795225 -1.192540 -2.214947 13 1 0 2.455353 -1.192397 -0.529166 14 6 0 1.914320 0.715767 -1.289556 15 1 0 2.438254 1.253359 -0.525957 16 1 0 1.777631 1.248944 -2.211504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070744 0.000000 3 H 1.074278 1.805708 0.000000 4 C 1.370003 2.127462 2.121597 0.000000 5 H 2.110684 3.049614 2.427679 1.074468 0.000000 6 C 2.411482 2.726980 3.378136 1.394320 2.125567 7 H 3.356849 3.786191 4.224839 2.125524 2.412261 8 C 2.824763 2.653907 3.892931 2.411667 3.357055 9 H 2.654162 2.087722 3.689045 2.727414 3.786623 10 H 3.892994 3.688840 4.956547 3.378288 4.225018 11 C 2.961493 2.926737 3.736238 3.145697 3.946977 12 H 3.608350 3.258220 4.410352 3.935430 4.845292 13 H 3.617319 3.783833 4.383935 3.437473 4.061013 14 C 2.209727 2.385551 2.671861 2.824592 3.501827 15 H 2.484972 3.034354 2.663694 2.899855 3.255550 16 H 2.473913 2.347928 2.710493 3.476162 4.194138 6 7 8 9 10 6 C 0.000000 7 H 1.074467 0.000000 8 C 1.370121 2.110718 0.000000 9 H 2.127723 3.049812 1.070822 0.000000 10 H 2.121659 2.427642 1.074288 1.805610 0.000000 11 C 2.823763 3.500417 2.208437 2.385046 2.670447 12 H 3.475384 4.192574 2.472520 2.347552 2.708388 13 H 2.899003 3.253873 2.484461 3.034607 2.663336 14 C 3.145405 3.946565 2.960255 2.925528 3.735047 15 H 3.437682 4.061325 3.616676 3.783006 4.383533 16 H 3.934843 4.844680 3.606523 3.256120 4.408428 11 12 13 14 15 11 C 0.000000 12 H 1.073741 0.000000 13 H 1.070829 1.810421 0.000000 14 C 1.375950 2.124186 2.124147 0.000000 15 H 2.124128 3.041150 2.445818 1.070792 0.000000 16 H 2.124289 2.441549 3.041334 1.073755 1.810390 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430771 1.411892 0.493647 2 1 0 0.125819 1.044083 1.451882 3 1 0 0.361527 2.477880 0.379850 4 6 0 1.295457 0.694755 -0.290533 5 1 0 1.832194 1.202455 -1.070685 6 6 0 1.292438 -0.699561 -0.290279 7 1 0 1.826822 -1.209800 -1.070388 8 6 0 0.424561 -1.412865 0.494081 9 1 0 0.121016 -1.043634 1.452302 10 1 0 0.351279 -2.478657 0.380895 11 6 0 -1.530658 -0.685422 -0.230583 12 1 0 -2.039583 -1.217608 0.550886 13 1 0 -1.426001 -1.220212 -1.152386 14 6 0 -1.528485 0.690526 -0.230120 15 1 0 -1.422269 1.225603 -1.151536 16 1 0 -2.035304 1.223938 0.551901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4461741 3.6244067 2.3547082 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5626028669 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_HESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 0.000024 0.000735 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208532 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0018 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 0.000120651 0.000012483 -0.000103433 2 1 -0.000017421 0.000014330 -0.000040951 3 1 -0.000030436 0.000007892 -0.000007630 4 6 0.000035647 -0.000042610 0.000069493 5 1 0.000002813 -0.000002917 0.000003787 6 6 0.000015975 -0.000022404 0.000042608 7 1 -0.000020447 -0.000005926 0.000004700 8 6 0.000054065 0.000015040 -0.000062780 9 1 -0.000015278 -0.000010843 0.000023061 10 1 -0.000016707 -0.000005414 0.000008790 11 6 -0.000096223 -0.000061632 0.000048804 12 1 0.000029317 -0.000015130 -0.000016227 13 1 0.000001169 0.000007198 -0.000022672 14 6 -0.000087288 0.000101693 0.000058165 15 1 0.000004170 0.000009033 0.000000994 16 1 0.000019994 -0.000000792 -0.000006708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120651 RMS 0.000042633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112222 RMS 0.000020881 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05382 0.00250 0.00936 0.01463 0.01577 Eigenvalues --- 0.01609 0.01864 0.02049 0.02125 0.02267 Eigenvalues --- 0.02485 0.02567 0.02857 0.03383 0.03513 Eigenvalues --- 0.05308 0.06182 0.06487 0.06764 0.06876 Eigenvalues --- 0.08395 0.08512 0.09608 0.11797 0.12292 Eigenvalues --- 0.13499 0.14605 0.19710 0.29509 0.30863 Eigenvalues --- 0.34114 0.36522 0.37733 0.38933 0.40539 Eigenvalues --- 0.40588 0.40648 0.40779 0.40814 0.54015 Eigenvalues --- 0.54615 0.61059 Eigenvectors required to have negative eigenvalues: R4 R12 D48 R13 R5 1 -0.25154 -0.24417 -0.22113 -0.21219 -0.21129 D44 A20 A7 D46 A3 1 0.20304 -0.19341 -0.19203 -0.19029 0.18807 RFO step: Lambda0=2.501057612D-07 Lambda=-2.91123496D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059411 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02341 0.00002 0.00000 0.00010 0.00010 2.02351 R2 2.03009 0.00000 0.00000 0.00002 0.00002 2.03011 R3 2.58893 0.00011 0.00000 0.00004 0.00004 2.58897 R4 4.69592 -0.00005 0.00000 0.00064 0.00064 4.69656 R5 4.50804 -0.00003 0.00000 0.00026 0.00026 4.50830 R6 2.03045 0.00000 0.00000 0.00001 0.00001 2.03046 R7 2.63488 0.00002 0.00000 0.00023 0.00023 2.63511 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R9 2.58915 0.00001 0.00000 -0.00026 -0.00026 2.58890 R10 2.02356 -0.00001 0.00000 -0.00008 -0.00008 2.02348 R11 2.03011 0.00000 0.00000 0.00002 0.00002 2.03013 R12 4.69495 -0.00004 0.00000 -0.00033 -0.00033 4.69463 R13 4.50708 -0.00002 0.00000 0.00039 0.00039 4.50747 R14 4.43623 0.00001 0.00000 0.00057 0.00057 4.43680 R15 2.02908 0.00002 0.00000 0.00011 0.00011 2.02918 R16 2.02357 0.00000 0.00000 -0.00006 -0.00006 2.02351 R17 2.60017 0.00008 0.00000 -0.00014 -0.00014 2.60003 R18 2.02350 0.00001 0.00000 0.00001 0.00001 2.02352 R19 2.02910 0.00000 0.00000 0.00001 0.00001 2.02911 A1 2.00127 -0.00002 0.00000 -0.00028 -0.00028 2.00099 A2 2.10853 0.00001 0.00000 0.00048 0.00048 2.10901 A3 1.93302 0.00004 0.00000 -0.00013 -0.00013 1.93289 A4 2.09378 0.00000 0.00000 -0.00011 -0.00011 2.09367 A5 1.52698 0.00000 0.00000 0.00067 0.00067 1.52764 A6 1.62328 -0.00003 0.00000 -0.00075 -0.00075 1.62252 A7 1.17821 -0.00004 0.00000 0.00013 0.00013 1.17834 A8 2.07550 0.00000 0.00000 -0.00011 -0.00011 2.07539 A9 2.11997 0.00002 0.00000 0.00028 0.00028 2.12025 A10 2.06431 -0.00001 0.00000 -0.00010 -0.00010 2.06421 A11 2.06424 0.00001 0.00000 0.00005 0.00005 2.06430 A12 2.12009 -0.00003 0.00000 -0.00011 -0.00011 2.11999 A13 2.07539 0.00001 0.00000 0.00016 0.00016 2.07555 A14 2.10868 0.00001 0.00000 0.00001 0.00001 2.10869 A15 2.09369 -0.00001 0.00000 0.00002 0.00002 2.09371 A16 1.62288 -0.00002 0.00000 0.00019 0.00019 1.62307 A17 2.00097 0.00000 0.00000 0.00013 0.00013 2.00110 A18 1.93386 0.00001 0.00000 -0.00059 -0.00059 1.93327 A19 1.52708 0.00001 0.00000 0.00002 0.00002 1.52710 A20 1.17742 -0.00001 0.00000 0.00063 0.00063 1.17805 A21 1.46232 -0.00001 0.00000 0.00081 0.00081 1.46313 A22 2.05410 0.00000 0.00000 -0.00113 -0.00113 2.05298 A23 1.72021 0.00001 0.00000 0.00065 0.00065 1.72086 A24 2.01010 -0.00001 0.00000 -0.00014 -0.00014 2.00996 A25 2.08994 0.00001 0.00000 0.00018 0.00018 2.09012 A26 2.09388 0.00000 0.00000 0.00013 0.00013 2.09401 A27 1.09398 0.00000 0.00000 0.00094 0.00094 1.09492 A28 1.72090 -0.00001 0.00000 -0.00055 -0.00055 1.72035 A29 2.05316 0.00004 0.00000 0.00015 0.00015 2.05331 A30 1.30796 -0.00001 0.00000 0.00003 0.00003 1.30799 A31 2.09390 -0.00001 0.00000 0.00024 0.00024 2.09414 A32 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A33 2.01008 0.00000 0.00000 -0.00008 -0.00008 2.01000 A34 1.09475 -0.00003 0.00000 -0.00003 -0.00003 1.09472 D1 1.79580 0.00002 0.00000 0.00034 0.00034 1.79613 D2 -1.76415 0.00001 0.00000 0.00053 0.00053 -1.76362 D3 0.10223 0.00000 0.00000 -0.00027 -0.00027 0.10196 D4 -2.79351 0.00001 0.00000 -0.00063 -0.00063 -2.79414 D5 0.58281 0.00000 0.00000 -0.00093 -0.00093 0.58188 D6 -0.09216 -0.00001 0.00000 -0.00045 -0.00045 -0.09261 D7 -2.99903 -0.00002 0.00000 -0.00075 -0.00075 -2.99978 D8 1.45828 -0.00002 0.00000 -0.00011 -0.00011 1.45817 D9 -1.44858 -0.00003 0.00000 -0.00042 -0.00042 -1.44900 D10 -0.23860 -0.00001 0.00000 0.00060 0.00060 -0.23799 D11 -2.25396 0.00000 0.00000 0.00065 0.00065 -2.25331 D12 1.93675 0.00000 0.00000 0.00072 0.00072 1.93747 D13 2.02507 0.00000 0.00000 0.00058 0.00058 2.02565 D14 -0.25267 -0.00001 0.00000 0.00061 0.00061 -0.25206 D15 -2.18772 0.00000 0.00000 0.00070 0.00070 -2.18702 D16 2.90810 0.00001 0.00000 0.00058 0.00058 2.90868 D17 0.00011 0.00000 0.00000 0.00003 0.00003 0.00013 D18 -0.00022 0.00000 0.00000 0.00027 0.00027 0.00006 D19 -2.90821 -0.00001 0.00000 -0.00028 -0.00028 -2.90849 D20 -0.58289 -0.00001 0.00000 0.00050 0.00050 -0.58240 D21 2.99963 0.00000 0.00000 0.00005 0.00005 2.99968 D22 1.44930 0.00000 0.00000 -0.00008 -0.00008 1.44921 D23 2.79375 -0.00001 0.00000 -0.00004 -0.00004 2.79370 D24 0.09308 -0.00001 0.00000 -0.00049 -0.00049 0.09259 D25 -1.45725 -0.00001 0.00000 -0.00062 -0.00062 -1.45787 D26 1.76478 -0.00001 0.00000 -0.00051 -0.00051 1.76427 D27 2.13594 0.00000 0.00000 -0.00076 -0.00076 2.13518 D28 -1.79577 -0.00002 0.00000 -0.00012 -0.00012 -1.79589 D29 -1.42462 -0.00001 0.00000 -0.00037 -0.00037 -1.42498 D30 -0.10179 0.00000 0.00000 -0.00033 -0.00033 -0.10212 D31 0.26937 0.00001 0.00000 -0.00058 -0.00058 0.26879 D32 -1.93809 -0.00001 0.00000 0.00084 0.00084 -1.93725 D33 0.23751 0.00000 0.00000 0.00076 0.00076 0.23827 D34 2.25270 0.00000 0.00000 0.00083 0.00083 2.25353 D35 0.25154 0.00000 0.00000 0.00073 0.00073 0.25227 D36 -2.02622 -0.00001 0.00000 0.00076 0.00076 -2.02546 D37 -0.11176 0.00000 0.00000 -0.00030 -0.00030 -0.11205 D38 -1.60499 -0.00001 0.00000 0.00013 0.00013 -1.60485 D39 1.97884 0.00002 0.00000 -0.00030 -0.00030 1.97854 D40 0.00079 -0.00003 0.00000 -0.00106 -0.00106 -0.00027 D41 2.25158 0.00001 0.00000 -0.00117 -0.00117 2.25040 D42 -1.35207 -0.00001 0.00000 -0.00079 -0.00079 -1.35286 D43 1.35335 -0.00001 0.00000 -0.00058 -0.00058 1.35276 D44 -2.67905 0.00003 0.00000 -0.00069 -0.00069 -2.67974 D45 0.00049 0.00001 0.00000 -0.00031 -0.00031 0.00018 D46 -2.25065 -0.00004 0.00000 -0.00021 -0.00021 -2.25086 D47 0.00014 0.00000 0.00000 -0.00032 -0.00032 -0.00018 D48 2.67968 -0.00002 0.00000 0.00006 0.00006 2.67974 D49 0.11221 0.00001 0.00000 -0.00027 -0.00027 0.11194 D50 -1.97852 -0.00001 0.00000 0.00017 0.00017 -1.97835 D51 1.60493 0.00001 0.00000 -0.00021 -0.00021 1.60472 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001705 0.001800 YES RMS Displacement 0.000594 0.001200 YES Predicted change in Energy=-2.049476D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0707 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.37 -DE/DX = 0.0001 ! ! R4 R(1,15) 2.485 -DE/DX = -0.0001 ! ! R5 R(2,14) 2.3856 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0745 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3943 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0745 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3701 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0708 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0743 -DE/DX = 0.0 ! ! R12 R(8,13) 2.4845 -DE/DX = 0.0 ! ! R13 R(9,11) 2.385 -DE/DX = 0.0 ! ! R14 R(9,12) 2.3476 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0737 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R17 R(11,14) 1.376 -DE/DX = 0.0001 ! ! R18 R(14,15) 1.0708 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0738 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6641 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.81 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.7541 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.9647 -DE/DX = 0.0 ! ! A5 A(3,1,15) 87.4892 -DE/DX = 0.0 ! ! A6 A(4,1,15) 93.0069 -DE/DX = 0.0 ! ! A7 A(1,2,14) 67.5065 -DE/DX = 0.0 ! ! A8 A(1,4,5) 118.9176 -DE/DX = 0.0 ! ! A9 A(1,4,6) 121.4654 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.2764 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.2725 -DE/DX = 0.0 ! ! A12 A(4,6,8) 121.4724 -DE/DX = 0.0 ! ! A13 A(7,6,8) 118.9109 -DE/DX = 0.0 ! ! A14 A(6,8,9) 120.8186 -DE/DX = 0.0 ! ! A15 A(6,8,10) 119.9597 -DE/DX = 0.0 ! ! A16 A(6,8,13) 92.9843 -DE/DX = 0.0 ! ! A17 A(9,8,10) 114.647 -DE/DX = 0.0 ! ! A18 A(9,8,13) 110.8019 -DE/DX = 0.0 ! ! A19 A(10,8,13) 87.4953 -DE/DX = 0.0 ! ! A20 A(8,9,11) 67.4612 -DE/DX = 0.0 ! ! A21 A(8,9,12) 83.7848 -DE/DX = 0.0 ! ! A22 A(9,11,13) 117.6915 -DE/DX = 0.0 ! ! A23 A(9,11,14) 98.5608 -DE/DX = 0.0 ! ! A24 A(12,11,13) 115.1701 -DE/DX = 0.0 ! ! A25 A(12,11,14) 119.7449 -DE/DX = 0.0 ! ! A26 A(13,11,14) 119.9704 -DE/DX = 0.0 ! ! A27 A(8,13,11) 62.6804 -DE/DX = 0.0 ! ! A28 A(2,14,11) 98.6002 -DE/DX = 0.0 ! ! A29 A(2,14,15) 117.6372 -DE/DX = 0.0 ! ! A30 A(2,14,16) 74.9408 -DE/DX = 0.0 ! ! A31 A(11,14,15) 119.9714 -DE/DX = 0.0 ! ! A32 A(11,14,16) 119.7536 -DE/DX = 0.0 ! ! A33 A(15,14,16) 115.1689 -DE/DX = 0.0 ! ! A34 A(1,15,14) 62.7247 -DE/DX = 0.0 ! ! D1 D(3,1,2,14) 102.8915 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -101.0784 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 5.8575 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -160.0565 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 33.3925 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -5.2805 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -171.8315 -DE/DX = 0.0 ! ! D8 D(15,1,4,5) 83.5534 -DE/DX = 0.0 ! ! D9 D(15,1,4,6) -82.9976 -DE/DX = 0.0 ! ! D10 D(2,1,15,14) -13.6707 -DE/DX = 0.0 ! ! D11 D(3,1,15,14) -129.1425 -DE/DX = 0.0 ! ! D12 D(4,1,15,14) 110.9678 -DE/DX = 0.0 ! ! D13 D(1,2,14,11) 116.0279 -DE/DX = 0.0 ! ! D14 D(1,2,14,15) -14.477 -DE/DX = 0.0 ! ! D15 D(1,2,14,16) -125.3473 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 166.6219 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0061 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0124 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -166.6283 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.3972 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 171.8661 -DE/DX = 0.0 ! ! D22 D(4,6,8,13) 83.0385 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 160.0699 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 5.3333 -DE/DX = 0.0 ! ! D25 D(7,6,8,13) -83.4943 -DE/DX = 0.0 ! ! D26 D(6,8,9,11) 101.1147 -DE/DX = 0.0 ! ! D27 D(6,8,9,12) 122.3805 -DE/DX = 0.0 ! ! D28 D(10,8,9,11) -102.8902 -DE/DX = 0.0 ! ! D29 D(10,8,9,12) -81.6245 -DE/DX = 0.0 ! ! D30 D(13,8,9,11) -5.8322 -DE/DX = 0.0 ! ! D31 D(13,8,9,12) 15.4336 -DE/DX = 0.0 ! ! D32 D(6,8,13,11) -111.0442 -DE/DX = 0.0 ! ! D33 D(9,8,13,11) 13.6083 -DE/DX = 0.0 ! ! D34 D(10,8,13,11) 129.0705 -DE/DX = 0.0 ! ! D35 D(8,9,11,13) 14.4124 -DE/DX = 0.0 ! ! D36 D(8,9,11,14) -116.0939 -DE/DX = 0.0 ! ! D37 D(9,11,13,8) -6.4031 -DE/DX = 0.0 ! ! D38 D(12,11,13,8) -91.9589 -DE/DX = 0.0 ! ! D39 D(14,11,13,8) 113.3794 -DE/DX = 0.0 ! ! D40 D(9,11,14,2) 0.0452 -DE/DX = 0.0 ! ! D41 D(9,11,14,15) 129.0059 -DE/DX = 0.0 ! ! D42 D(9,11,14,16) -77.4677 -DE/DX = 0.0 ! ! D43 D(12,11,14,2) 77.5411 -DE/DX = 0.0 ! ! D44 D(12,11,14,15) -153.4982 -DE/DX = 0.0 ! ! D45 D(12,11,14,16) 0.0283 -DE/DX = 0.0 ! ! D46 D(13,11,14,2) -128.9529 -DE/DX = 0.0 ! ! D47 D(13,11,14,15) 0.0078 -DE/DX = 0.0 ! ! D48 D(13,11,14,16) 153.5342 -DE/DX = 0.0 ! ! D49 D(2,14,15,1) 6.4291 -DE/DX = 0.0 ! ! D50 D(11,14,15,1) -113.3606 -DE/DX = 0.0 ! ! D51 D(16,14,15,1) 91.9556 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040671 1.425744 -0.543341 2 1 0 -0.440254 1.056211 -1.465443 3 1 0 0.080396 2.492405 -0.502712 4 6 0 -0.170808 0.707206 0.615828 5 1 0 -0.063707 1.214980 1.556667 6 6 0 -0.160877 -0.687075 0.612855 7 1 0 -0.046318 -1.197213 1.551533 8 6 0 -0.020426 -1.398940 -0.549364 9 1 0 -0.425196 -1.031452 -1.470110 10 1 0 0.115245 -2.464009 -0.513066 11 6 0 1.923984 -0.660148 -1.291421 12 1 0 1.795225 -1.192540 -2.214947 13 1 0 2.455353 -1.192397 -0.529166 14 6 0 1.914320 0.715767 -1.289556 15 1 0 2.438254 1.253359 -0.525957 16 1 0 1.777631 1.248944 -2.211504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070744 0.000000 3 H 1.074278 1.805708 0.000000 4 C 1.370003 2.127462 2.121597 0.000000 5 H 2.110684 3.049614 2.427679 1.074468 0.000000 6 C 2.411482 2.726980 3.378136 1.394320 2.125567 7 H 3.356849 3.786191 4.224839 2.125524 2.412261 8 C 2.824763 2.653907 3.892931 2.411667 3.357055 9 H 2.654162 2.087722 3.689045 2.727414 3.786623 10 H 3.892994 3.688840 4.956547 3.378288 4.225018 11 C 2.961493 2.926737 3.736238 3.145697 3.946977 12 H 3.608350 3.258220 4.410352 3.935430 4.845292 13 H 3.617319 3.783833 4.383935 3.437473 4.061013 14 C 2.209727 2.385551 2.671861 2.824592 3.501827 15 H 2.484972 3.034354 2.663694 2.899855 3.255550 16 H 2.473913 2.347928 2.710493 3.476162 4.194138 6 7 8 9 10 6 C 0.000000 7 H 1.074467 0.000000 8 C 1.370121 2.110718 0.000000 9 H 2.127723 3.049812 1.070822 0.000000 10 H 2.121659 2.427642 1.074288 1.805610 0.000000 11 C 2.823763 3.500417 2.208437 2.385046 2.670447 12 H 3.475384 4.192574 2.472520 2.347552 2.708388 13 H 2.899003 3.253873 2.484461 3.034607 2.663336 14 C 3.145405 3.946565 2.960255 2.925528 3.735047 15 H 3.437682 4.061325 3.616676 3.783006 4.383533 16 H 3.934843 4.844680 3.606523 3.256120 4.408428 11 12 13 14 15 11 C 0.000000 12 H 1.073741 0.000000 13 H 1.070829 1.810421 0.000000 14 C 1.375950 2.124186 2.124147 0.000000 15 H 2.124128 3.041150 2.445818 1.070792 0.000000 16 H 2.124289 2.441549 3.041334 1.073755 1.810390 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430771 1.411892 0.493647 2 1 0 0.125819 1.044083 1.451882 3 1 0 0.361527 2.477880 0.379850 4 6 0 1.295457 0.694755 -0.290533 5 1 0 1.832194 1.202455 -1.070685 6 6 0 1.292438 -0.699561 -0.290279 7 1 0 1.826822 -1.209800 -1.070388 8 6 0 0.424561 -1.412865 0.494081 9 1 0 0.121016 -1.043634 1.452302 10 1 0 0.351279 -2.478657 0.380895 11 6 0 -1.530658 -0.685422 -0.230583 12 1 0 -2.039583 -1.217608 0.550886 13 1 0 -1.426001 -1.220212 -1.152386 14 6 0 -1.528485 0.690526 -0.230120 15 1 0 -1.422269 1.225603 -1.151536 16 1 0 -2.035304 1.223938 0.551901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4461741 3.6244067 2.3547082 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17187 -11.17140 -11.16239 -11.16215 -11.15593 Alpha occ. eigenvalues -- -11.15553 -1.09754 -1.01491 -0.97891 -0.84877 Alpha occ. eigenvalues -- -0.79319 -0.71235 -0.67580 -0.63969 -0.59516 Alpha occ. eigenvalues -- -0.56718 -0.56497 -0.51452 -0.50042 -0.48109 Alpha occ. eigenvalues -- -0.47759 -0.30293 -0.30086 Alpha virt. eigenvalues -- 0.14247 0.17292 0.26623 0.28093 0.31645 Alpha virt. eigenvalues -- 0.32853 0.33399 0.33557 0.35654 0.39613 Alpha virt. eigenvalues -- 0.39623 0.43799 0.44675 0.49572 0.53390 Alpha virt. eigenvalues -- 0.60231 0.66364 0.83951 0.88183 0.92842 Alpha virt. eigenvalues -- 0.97469 1.00369 1.00714 1.02727 1.06616 Alpha virt. eigenvalues -- 1.08577 1.08641 1.10662 1.12713 1.18706 Alpha virt. eigenvalues -- 1.20806 1.30188 1.31989 1.32444 1.33318 Alpha virt. eigenvalues -- 1.37293 1.38082 1.39953 1.42613 1.44082 Alpha virt. eigenvalues -- 1.47237 1.52605 1.57265 1.63114 1.67554 Alpha virt. eigenvalues -- 1.78644 1.88039 1.92918 2.21334 2.29879 Alpha virt. eigenvalues -- 2.77345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307950 0.400324 0.391043 0.464624 -0.038989 -0.101984 2 H 0.400324 0.464876 -0.024155 -0.053689 0.001904 0.000362 3 H 0.391043 -0.024155 0.470308 -0.046102 -0.002545 0.003349 4 C 0.464624 -0.053689 -0.046102 5.237737 0.406087 0.426932 5 H -0.038989 0.001904 -0.002545 0.406087 0.451161 -0.038919 6 C -0.101984 0.000362 0.003349 0.426932 -0.038919 5.237786 7 H 0.002422 0.000042 -0.000044 -0.038927 -0.001636 0.406093 8 C -0.029731 -0.000047 0.000195 -0.101931 0.002420 0.464636 9 H -0.000046 0.004269 -0.000035 0.000364 0.000042 -0.053643 10 H 0.000195 -0.000035 -0.000001 0.003349 -0.000044 -0.046091 11 C -0.016134 -0.004672 0.000407 -0.023474 -0.000030 -0.028751 12 H 0.001091 0.000160 -0.000009 0.000116 0.000001 0.000493 13 H 0.000841 0.000012 -0.000011 0.000718 0.000006 -0.003434 14 C 0.057481 -0.018151 -0.005145 -0.028622 0.000680 -0.023537 15 H -0.010057 0.000589 -0.000222 -0.003425 0.000067 0.000717 16 H -0.010779 -0.001610 -0.000033 0.000492 -0.000006 0.000116 7 8 9 10 11 12 1 C 0.002422 -0.029731 -0.000046 0.000195 -0.016134 0.001091 2 H 0.000042 -0.000047 0.004269 -0.000035 -0.004672 0.000160 3 H -0.000044 0.000195 -0.000035 -0.000001 0.000407 -0.000009 4 C -0.038927 -0.101931 0.000364 0.003349 -0.023474 0.000116 5 H -0.001636 0.002420 0.000042 -0.000044 -0.000030 0.000001 6 C 0.406093 0.464636 -0.053643 -0.046091 -0.028751 0.000493 7 H 0.451198 -0.039002 0.001903 -0.002546 0.000680 -0.000007 8 C -0.039002 5.308294 0.400310 0.391018 0.057374 -0.010829 9 H 0.001903 0.400310 0.464935 -0.024174 -0.018217 -0.001618 10 H -0.002546 0.391018 -0.024174 0.470331 -0.005167 -0.000035 11 C 0.000680 0.057374 -0.018217 -0.005167 5.343831 0.392398 12 H -0.000007 -0.010829 -0.001618 -0.000035 0.392398 0.478575 13 H 0.000068 -0.010092 0.000593 -0.000224 0.396614 -0.024564 14 C -0.000030 -0.016221 -0.004690 0.000410 0.439195 -0.049502 15 H 0.000006 0.000844 0.000012 -0.000011 -0.046154 0.002164 16 H 0.000001 0.001093 0.000161 -0.000009 -0.049507 -0.002415 13 14 15 16 1 C 0.000841 0.057481 -0.010057 -0.010779 2 H 0.000012 -0.018151 0.000589 -0.001610 3 H -0.000011 -0.005145 -0.000222 -0.000033 4 C 0.000718 -0.028622 -0.003425 0.000492 5 H 0.000006 0.000680 0.000067 -0.000006 6 C -0.003434 -0.023537 0.000717 0.000116 7 H 0.000068 -0.000030 0.000006 0.000001 8 C -0.010092 -0.016221 0.000844 0.001093 9 H 0.000593 -0.004690 0.000012 0.000161 10 H -0.000224 0.000410 -0.000011 -0.000009 11 C 0.396614 0.439195 -0.046154 -0.049507 12 H -0.024564 -0.049502 0.002164 -0.002415 13 H 0.461732 -0.046137 -0.002518 0.002164 14 C -0.046137 5.343479 0.396618 0.392404 15 H -0.002518 0.396618 0.461730 -0.024570 16 H 0.002164 0.392404 -0.024570 0.478615 Mulliken charges: 1 1 C -0.418252 2 H 0.229821 3 H 0.213000 4 C -0.244248 5 H 0.219803 6 C -0.244126 7 H 0.219779 8 C -0.418331 9 H 0.229834 10 H 0.213033 11 C -0.438393 12 H 0.213981 13 H 0.224233 14 C -0.438232 15 H 0.224212 16 H 0.213886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024569 4 C -0.024445 6 C -0.024347 8 C 0.024536 11 C -0.000179 14 C -0.000134 Electronic spatial extent (au): = 597.1939 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5733 Y= 0.0003 Z= 0.0640 Tot= 0.5769 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4355 YY= -35.8811 ZZ= -37.4499 XY= 0.0143 XZ= -3.1304 YZ= 0.0055 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8467 YY= 2.7077 ZZ= 1.1390 XY= 0.0143 XZ= -3.1304 YZ= 0.0055 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5943 YYY= 0.0089 ZZZ= 0.4216 XYY= -1.5855 XXY= -0.0037 XXZ= -2.4953 XZZ= -1.1469 YZZ= 0.0015 YYZ= -1.1595 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1408 YYYY= -301.8500 ZZZZ= -99.5284 XXXY= 0.0751 XXXZ= -20.6122 YYYX= 0.0607 YYYZ= 0.0223 ZZZX= -4.3616 ZZZY= 0.0123 XXYY= -119.1829 XXZZ= -80.1929 YYZZ= -69.6642 XXYZ= 0.0127 YYXZ= -5.4959 ZZXY= 0.0024 N-N= 2.275626028669D+02 E-N=-9.934255960550D+02 KE= 2.311842775706D+02 1|1| IMPERIAL COLLEGE-CHWS-113|FTS|RHF|3-21G|C6H10|PB1611|14-Feb-2014| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,-0.0406705677,1.4257443122,-0.5433413773|H,-0.44025 36756,1.0562105897,-1.4654431394|H,0.0803963673,2.4924054546,-0.502712 2561|C,-0.1708078503,0.7072059546,0.6158283464|H,-0.0637073122,1.21498 00207,1.556666976|C,-0.1608765286,-0.68707505,0.61285527|H,-0.04631825 08,-1.1972127545,1.5515328148|C,-0.0204259838,-1.3989401968,-0.5493637 477|H,-0.4251963026,-1.0314523375,-1.4701099942|H,0.1152448137,-2.4640 085509,-0.5130662178|C,1.9239843332,-0.6601479452,-1.2914210335|H,1.79 52251843,-1.1925398243,-2.2149468581|H,2.4553527609,-1.1923972304,-0.5 291660141|C,1.914319965,0.7157669859,-1.28955569|H,2.4382537155,1.2533 593176,-0.5259567613|H,1.7776308017,1.2489436444,-2.2115043475||Versio n=EM64W-G09RevD.01|State=1-A|HF=-231.6032085|RMSD=6.379e-009|RMSF=4.26 3e-005|Dipole=0.1531447,0.0010543,-0.1674903|Quadrupole=-3.5585675,2.0 1281,1.5457574,-0.0428437,1.5287957,0.0127988|PG=C01 [X(C6H10)]||@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 14 09:56:53 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_HESS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0406705677,1.4257443122,-0.5433413773 H,0,-0.4402536756,1.0562105897,-1.4654431394 H,0,0.0803963673,2.4924054546,-0.5027122561 C,0,-0.1708078503,0.7072059546,0.6158283464 H,0,-0.0637073122,1.2149800207,1.556666976 C,0,-0.1608765286,-0.68707505,0.61285527 H,0,-0.0463182508,-1.1972127545,1.5515328148 C,0,-0.0204259838,-1.3989401968,-0.5493637477 H,0,-0.4251963026,-1.0314523375,-1.4701099942 H,0,0.1152448137,-2.4640085509,-0.5130662178 C,0,1.9239843332,-0.6601479452,-1.2914210335 H,0,1.7952251843,-1.1925398243,-2.2149468581 H,0,2.4553527609,-1.1923972304,-0.5291660141 C,0,1.914319965,0.7157669859,-1.28955569 H,0,2.4382537155,1.2533593176,-0.5259567613 H,0,1.7776308017,1.2489436444,-2.2115043475 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0707 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.37 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.485 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.3856 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0745 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3943 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0745 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3701 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0708 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(8,13) 2.4845 calculate D2E/DX2 analytically ! ! R13 R(9,11) 2.385 calculate D2E/DX2 analytically ! ! R14 R(9,12) 2.3476 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0737 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0708 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.376 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0708 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0738 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6641 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.81 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.7541 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.9647 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 87.4892 calculate D2E/DX2 analytically ! ! A6 A(4,1,15) 93.0069 calculate D2E/DX2 analytically ! ! A7 A(1,2,14) 67.5065 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 118.9176 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 121.4654 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.2764 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 118.2725 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 121.4724 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 118.9109 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 120.8186 calculate D2E/DX2 analytically ! ! A15 A(6,8,10) 119.9597 calculate D2E/DX2 analytically ! ! A16 A(6,8,13) 92.9843 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 114.647 calculate D2E/DX2 analytically ! ! A18 A(9,8,13) 110.8019 calculate D2E/DX2 analytically ! ! A19 A(10,8,13) 87.4953 calculate D2E/DX2 analytically ! ! A20 A(8,9,11) 67.4612 calculate D2E/DX2 analytically ! ! A21 A(8,9,12) 83.7848 calculate D2E/DX2 analytically ! ! A22 A(9,11,13) 117.6915 calculate D2E/DX2 analytically ! ! A23 A(9,11,14) 98.5608 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 115.1701 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 119.7449 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 119.9704 calculate D2E/DX2 analytically ! ! A27 A(8,13,11) 62.6804 calculate D2E/DX2 analytically ! ! A28 A(2,14,11) 98.6002 calculate D2E/DX2 analytically ! ! A29 A(2,14,15) 117.6372 calculate D2E/DX2 analytically ! ! A30 A(2,14,16) 74.9408 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 119.9714 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 119.7536 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 115.1689 calculate D2E/DX2 analytically ! ! A34 A(1,15,14) 62.7247 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,14) 102.8915 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -101.0784 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) 5.8575 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -160.0565 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 33.3925 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) -5.2805 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -171.8315 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,5) 83.5534 calculate D2E/DX2 analytically ! ! D9 D(15,1,4,6) -82.9976 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,14) -13.6707 calculate D2E/DX2 analytically ! ! D11 D(3,1,15,14) -129.1425 calculate D2E/DX2 analytically ! ! D12 D(4,1,15,14) 110.9678 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,11) 116.0279 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,15) -14.477 calculate D2E/DX2 analytically ! ! D15 D(1,2,14,16) -125.3473 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 166.6219 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0061 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0124 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -166.6283 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -33.3972 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 171.8661 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,13) 83.0385 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 160.0699 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 5.3333 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,13) -83.4943 calculate D2E/DX2 analytically ! ! D26 D(6,8,9,11) 101.1147 calculate D2E/DX2 analytically ! ! D27 D(6,8,9,12) 122.3805 calculate D2E/DX2 analytically ! ! D28 D(10,8,9,11) -102.8902 calculate D2E/DX2 analytically ! ! D29 D(10,8,9,12) -81.6245 calculate D2E/DX2 analytically ! ! D30 D(13,8,9,11) -5.8322 calculate D2E/DX2 analytically ! ! D31 D(13,8,9,12) 15.4336 calculate D2E/DX2 analytically ! ! D32 D(6,8,13,11) -111.0442 calculate D2E/DX2 analytically ! ! D33 D(9,8,13,11) 13.6083 calculate D2E/DX2 analytically ! ! D34 D(10,8,13,11) 129.0705 calculate D2E/DX2 analytically ! ! D35 D(8,9,11,13) 14.4124 calculate D2E/DX2 analytically ! ! D36 D(8,9,11,14) -116.0939 calculate D2E/DX2 analytically ! ! D37 D(9,11,13,8) -6.4031 calculate D2E/DX2 analytically ! ! D38 D(12,11,13,8) -91.9589 calculate D2E/DX2 analytically ! ! D39 D(14,11,13,8) 113.3794 calculate D2E/DX2 analytically ! ! D40 D(9,11,14,2) 0.0452 calculate D2E/DX2 analytically ! ! D41 D(9,11,14,15) 129.0059 calculate D2E/DX2 analytically ! ! D42 D(9,11,14,16) -77.4677 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,2) 77.5411 calculate D2E/DX2 analytically ! ! D44 D(12,11,14,15) -153.4982 calculate D2E/DX2 analytically ! ! D45 D(12,11,14,16) 0.0283 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,2) -128.9529 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,15) 0.0078 calculate D2E/DX2 analytically ! ! D48 D(13,11,14,16) 153.5342 calculate D2E/DX2 analytically ! ! D49 D(2,14,15,1) 6.4291 calculate D2E/DX2 analytically ! ! D50 D(11,14,15,1) -113.3606 calculate D2E/DX2 analytically ! ! D51 D(16,14,15,1) 91.9556 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 -0.040671 1.425744 -0.543341 2 1 0 -0.440254 1.056211 -1.465443 3 1 0 0.080396 2.492405 -0.502712 4 6 0 -0.170808 0.707206 0.615828 5 1 0 -0.063707 1.214980 1.556667 6 6 0 -0.160877 -0.687075 0.612855 7 1 0 -0.046318 -1.197213 1.551533 8 6 0 -0.020426 -1.398940 -0.549364 9 1 0 -0.425196 -1.031452 -1.470110 10 1 0 0.115245 -2.464009 -0.513066 11 6 0 1.923984 -0.660148 -1.291421 12 1 0 1.795225 -1.192540 -2.214947 13 1 0 2.455353 -1.192397 -0.529166 14 6 0 1.914320 0.715767 -1.289556 15 1 0 2.438254 1.253359 -0.525957 16 1 0 1.777631 1.248944 -2.211504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070744 0.000000 3 H 1.074278 1.805708 0.000000 4 C 1.370003 2.127462 2.121597 0.000000 5 H 2.110684 3.049614 2.427679 1.074468 0.000000 6 C 2.411482 2.726980 3.378136 1.394320 2.125567 7 H 3.356849 3.786191 4.224839 2.125524 2.412261 8 C 2.824763 2.653907 3.892931 2.411667 3.357055 9 H 2.654162 2.087722 3.689045 2.727414 3.786623 10 H 3.892994 3.688840 4.956547 3.378288 4.225018 11 C 2.961493 2.926737 3.736238 3.145697 3.946977 12 H 3.608350 3.258220 4.410352 3.935430 4.845292 13 H 3.617319 3.783833 4.383935 3.437473 4.061013 14 C 2.209727 2.385551 2.671861 2.824592 3.501827 15 H 2.484972 3.034354 2.663694 2.899855 3.255550 16 H 2.473913 2.347928 2.710493 3.476162 4.194138 6 7 8 9 10 6 C 0.000000 7 H 1.074467 0.000000 8 C 1.370121 2.110718 0.000000 9 H 2.127723 3.049812 1.070822 0.000000 10 H 2.121659 2.427642 1.074288 1.805610 0.000000 11 C 2.823763 3.500417 2.208437 2.385046 2.670447 12 H 3.475384 4.192574 2.472520 2.347552 2.708388 13 H 2.899003 3.253873 2.484461 3.034607 2.663336 14 C 3.145405 3.946565 2.960255 2.925528 3.735047 15 H 3.437682 4.061325 3.616676 3.783006 4.383533 16 H 3.934843 4.844680 3.606523 3.256120 4.408428 11 12 13 14 15 11 C 0.000000 12 H 1.073741 0.000000 13 H 1.070829 1.810421 0.000000 14 C 1.375950 2.124186 2.124147 0.000000 15 H 2.124128 3.041150 2.445818 1.070792 0.000000 16 H 2.124289 2.441549 3.041334 1.073755 1.810390 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430771 1.411892 0.493647 2 1 0 0.125819 1.044083 1.451882 3 1 0 0.361527 2.477880 0.379850 4 6 0 1.295457 0.694755 -0.290533 5 1 0 1.832194 1.202455 -1.070685 6 6 0 1.292438 -0.699561 -0.290279 7 1 0 1.826822 -1.209800 -1.070388 8 6 0 0.424561 -1.412865 0.494081 9 1 0 0.121016 -1.043634 1.452302 10 1 0 0.351279 -2.478657 0.380895 11 6 0 -1.530658 -0.685422 -0.230583 12 1 0 -2.039583 -1.217608 0.550886 13 1 0 -1.426001 -1.220212 -1.152386 14 6 0 -1.528485 0.690526 -0.230120 15 1 0 -1.422269 1.225603 -1.151536 16 1 0 -2.035304 1.223938 0.551901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4461741 3.6244067 2.3547082 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5626028669 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_HESS.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=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208532 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4699981. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D+01 3.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.86D+00 4.57D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.09D-03 3.07D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.69D-04 5.86D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.96D-05 2.12D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.47D-06 5.84D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.96D-08 4.05D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.52D-09 1.27D-05. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.59D-10 2.44D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D-12 3.56D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 3.73D-14 4.05D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 33 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.60D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-02 9.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-05 8.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.74D-08 7.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-10 3.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-12 2.48D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 299 with 51 vectors. Isotropic polarizability for W= 0.000000 61.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17187 -11.17140 -11.16239 -11.16215 -11.15593 Alpha occ. eigenvalues -- -11.15553 -1.09754 -1.01491 -0.97891 -0.84877 Alpha occ. eigenvalues -- -0.79319 -0.71235 -0.67580 -0.63969 -0.59516 Alpha occ. eigenvalues -- -0.56718 -0.56497 -0.51452 -0.50042 -0.48109 Alpha occ. eigenvalues -- -0.47759 -0.30293 -0.30086 Alpha virt. eigenvalues -- 0.14247 0.17292 0.26623 0.28093 0.31645 Alpha virt. eigenvalues -- 0.32853 0.33399 0.33557 0.35654 0.39613 Alpha virt. eigenvalues -- 0.39623 0.43799 0.44675 0.49572 0.53390 Alpha virt. eigenvalues -- 0.60231 0.66364 0.83951 0.88183 0.92842 Alpha virt. eigenvalues -- 0.97469 1.00369 1.00714 1.02727 1.06616 Alpha virt. eigenvalues -- 1.08577 1.08641 1.10662 1.12713 1.18706 Alpha virt. eigenvalues -- 1.20806 1.30188 1.31989 1.32444 1.33318 Alpha virt. eigenvalues -- 1.37293 1.38082 1.39953 1.42613 1.44082 Alpha virt. eigenvalues -- 1.47237 1.52605 1.57265 1.63114 1.67554 Alpha virt. eigenvalues -- 1.78644 1.88039 1.92918 2.21334 2.29879 Alpha virt. eigenvalues -- 2.77345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307950 0.400324 0.391043 0.464624 -0.038989 -0.101984 2 H 0.400324 0.464876 -0.024155 -0.053689 0.001904 0.000362 3 H 0.391043 -0.024155 0.470308 -0.046102 -0.002545 0.003349 4 C 0.464624 -0.053689 -0.046102 5.237737 0.406087 0.426932 5 H -0.038989 0.001904 -0.002545 0.406087 0.451161 -0.038919 6 C -0.101984 0.000362 0.003349 0.426932 -0.038919 5.237786 7 H 0.002422 0.000042 -0.000044 -0.038927 -0.001636 0.406093 8 C -0.029731 -0.000047 0.000195 -0.101931 0.002420 0.464636 9 H -0.000046 0.004269 -0.000035 0.000364 0.000042 -0.053643 10 H 0.000195 -0.000035 -0.000001 0.003349 -0.000044 -0.046091 11 C -0.016134 -0.004672 0.000407 -0.023474 -0.000030 -0.028751 12 H 0.001091 0.000160 -0.000009 0.000116 0.000001 0.000493 13 H 0.000841 0.000012 -0.000011 0.000718 0.000006 -0.003434 14 C 0.057481 -0.018151 -0.005145 -0.028622 0.000680 -0.023537 15 H -0.010057 0.000589 -0.000222 -0.003425 0.000067 0.000717 16 H -0.010779 -0.001610 -0.000033 0.000492 -0.000006 0.000116 7 8 9 10 11 12 1 C 0.002422 -0.029731 -0.000046 0.000195 -0.016134 0.001091 2 H 0.000042 -0.000047 0.004269 -0.000035 -0.004672 0.000160 3 H -0.000044 0.000195 -0.000035 -0.000001 0.000407 -0.000009 4 C -0.038927 -0.101931 0.000364 0.003349 -0.023474 0.000116 5 H -0.001636 0.002420 0.000042 -0.000044 -0.000030 0.000001 6 C 0.406093 0.464636 -0.053643 -0.046091 -0.028751 0.000493 7 H 0.451198 -0.039002 0.001903 -0.002546 0.000680 -0.000007 8 C -0.039002 5.308294 0.400310 0.391018 0.057374 -0.010829 9 H 0.001903 0.400310 0.464935 -0.024174 -0.018217 -0.001618 10 H -0.002546 0.391018 -0.024174 0.470331 -0.005167 -0.000035 11 C 0.000680 0.057374 -0.018217 -0.005167 5.343831 0.392398 12 H -0.000007 -0.010829 -0.001618 -0.000035 0.392398 0.478575 13 H 0.000068 -0.010092 0.000593 -0.000224 0.396614 -0.024564 14 C -0.000030 -0.016221 -0.004690 0.000410 0.439195 -0.049502 15 H 0.000006 0.000844 0.000012 -0.000011 -0.046154 0.002164 16 H 0.000001 0.001093 0.000161 -0.000009 -0.049507 -0.002415 13 14 15 16 1 C 0.000841 0.057481 -0.010057 -0.010779 2 H 0.000012 -0.018151 0.000589 -0.001610 3 H -0.000011 -0.005145 -0.000222 -0.000033 4 C 0.000718 -0.028622 -0.003425 0.000492 5 H 0.000006 0.000680 0.000067 -0.000006 6 C -0.003434 -0.023537 0.000717 0.000116 7 H 0.000068 -0.000030 0.000006 0.000001 8 C -0.010092 -0.016221 0.000844 0.001093 9 H 0.000593 -0.004690 0.000012 0.000161 10 H -0.000224 0.000410 -0.000011 -0.000009 11 C 0.396614 0.439195 -0.046154 -0.049507 12 H -0.024564 -0.049502 0.002164 -0.002415 13 H 0.461732 -0.046137 -0.002518 0.002164 14 C -0.046137 5.343479 0.396618 0.392404 15 H -0.002518 0.396618 0.461730 -0.024570 16 H 0.002164 0.392404 -0.024570 0.478615 Mulliken charges: 1 1 C -0.418252 2 H 0.229821 3 H 0.213000 4 C -0.244248 5 H 0.219803 6 C -0.244126 7 H 0.219779 8 C -0.418330 9 H 0.229834 10 H 0.213033 11 C -0.438393 12 H 0.213981 13 H 0.224233 14 C -0.438232 15 H 0.224212 16 H 0.213886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024569 4 C -0.024445 6 C -0.024347 8 C 0.024536 11 C -0.000179 14 C -0.000134 APT charges: 1 1 C 0.065664 2 H 0.012571 3 H 0.016328 4 C -0.108854 5 H 0.029486 6 C -0.109412 7 H 0.029478 8 C 0.065976 9 H 0.012469 10 H 0.016388 11 C -0.047882 12 H 0.023902 13 H 0.009046 14 C -0.048035 15 H 0.009100 16 H 0.023776 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.094563 4 C -0.079368 6 C -0.079934 8 C 0.094833 11 C -0.014934 14 C -0.015159 Electronic spatial extent (au): = 597.1939 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5733 Y= 0.0003 Z= 0.0640 Tot= 0.5769 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4355 YY= -35.8811 ZZ= -37.4499 XY= 0.0143 XZ= -3.1304 YZ= 0.0055 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8467 YY= 2.7077 ZZ= 1.1390 XY= 0.0143 XZ= -3.1304 YZ= 0.0055 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5943 YYY= 0.0089 ZZZ= 0.4216 XYY= -1.5855 XXY= -0.0037 XXZ= -2.4953 XZZ= -1.1469 YZZ= 0.0015 YYZ= -1.1595 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1408 YYYY= -301.8500 ZZZZ= -99.5284 XXXY= 0.0751 XXXZ= -20.6122 YYYX= 0.0607 YYYZ= 0.0223 ZZZX= -4.3616 ZZZY= 0.0123 XXYY= -119.1829 XXZZ= -80.1929 YYZZ= -69.6642 XXYZ= 0.0127 YYXZ= -5.4959 ZZXY= 0.0024 N-N= 2.275626028669D+02 E-N=-9.934255960338D+02 KE= 2.311842775465D+02 Exact polarizability: 65.895 0.021 73.827 -7.828 0.017 45.327 Approx polarizability: 63.497 0.018 72.905 -9.095 0.021 42.206 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 --- -819.3540 -6.3384 -0.0006 -0.0002 0.0008 2.0559 Low frequencies --- 4.4967 166.4686 284.4812 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8751028 2.3416064 1.2182230 Diagonal vibrational hyperpolarizability: -62.5245764 -0.0175304 4.2321942 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 -- -819.3540 166.4685 284.4812 Red. masses -- 7.0015 2.0103 4.4063 Frc consts -- 2.7694 0.0328 0.2101 IR Inten -- 9.2663 0.6924 1.1411 Raman Activ -- 185.3771 0.1511 5.9161 Depolar (P) -- 0.4427 0.7499 0.7500 Depolar (U) -- 0.6137 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.08 -0.05 -0.04 0.06 0.24 0.15 0.09 2 1 -0.24 -0.08 -0.18 -0.10 -0.12 0.02 0.06 0.12 0.02 3 1 0.11 0.06 0.02 -0.05 -0.03 0.14 0.35 0.16 0.11 4 6 -0.02 0.10 0.04 -0.01 0.02 0.05 0.12 0.05 0.06 5 1 -0.12 0.00 -0.09 0.00 0.09 0.10 0.23 0.02 0.12 6 6 -0.02 -0.10 0.04 0.01 0.02 -0.05 -0.12 0.05 -0.06 7 1 -0.12 0.00 -0.09 0.00 0.09 -0.10 -0.23 0.02 -0.11 8 6 0.33 -0.09 0.08 0.05 -0.04 -0.06 -0.24 0.15 -0.09 9 1 -0.24 0.08 -0.18 0.10 -0.12 -0.02 -0.06 0.12 -0.02 10 1 0.11 -0.06 0.02 0.05 -0.03 -0.14 -0.35 0.16 -0.11 11 6 -0.32 0.14 -0.11 -0.07 0.02 0.17 0.06 -0.19 0.07 12 1 0.20 -0.04 0.09 -0.04 0.27 0.36 0.03 -0.13 0.11 13 1 0.20 -0.02 0.05 -0.21 -0.23 0.30 -0.05 -0.26 0.09 14 6 -0.32 -0.14 -0.11 0.07 0.02 -0.17 -0.06 -0.19 -0.07 15 1 0.20 0.02 0.05 0.21 -0.23 -0.30 0.04 -0.26 -0.09 16 1 0.20 0.04 0.09 0.04 0.27 -0.36 -0.03 -0.13 -0.11 4 5 6 A A A Frequencies -- 324.4339 426.9504 476.5611 Red. masses -- 2.7553 2.5591 2.6390 Frc consts -- 0.1709 0.2749 0.3531 IR Inten -- 0.5619 0.2517 2.9827 Raman Activ -- 10.2353 8.2711 7.0965 Depolar (P) -- 0.6207 0.7173 0.7500 Depolar (U) -- 0.7659 0.8354 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.16 0.01 0.22 -0.03 0.04 0.03 0.03 2 1 -0.14 0.14 -0.15 0.00 0.47 0.06 0.30 0.05 0.13 3 1 -0.03 0.03 -0.28 0.04 0.20 -0.33 -0.14 0.01 -0.05 4 6 0.16 0.00 0.09 -0.10 0.00 0.06 -0.05 0.05 -0.07 5 1 0.37 -0.03 0.22 -0.16 -0.12 -0.07 -0.21 0.02 -0.21 6 6 0.16 0.00 0.09 -0.10 0.00 0.06 0.05 0.05 0.07 7 1 0.37 0.03 0.22 -0.16 0.12 -0.07 0.21 0.02 0.21 8 6 -0.04 -0.04 -0.16 0.01 -0.22 -0.03 -0.04 0.03 -0.03 9 1 -0.13 -0.14 -0.15 0.00 -0.47 0.06 -0.30 0.06 -0.13 10 1 -0.03 -0.03 -0.28 0.04 -0.20 -0.33 0.14 0.01 0.05 11 6 -0.11 0.00 0.07 0.08 0.00 0.01 -0.22 -0.08 -0.06 12 1 0.00 0.00 0.15 0.05 0.01 -0.01 -0.29 -0.01 -0.05 13 1 -0.27 0.00 0.05 0.09 0.01 0.01 -0.33 -0.06 -0.09 14 6 -0.11 0.00 0.07 0.08 0.00 0.01 0.22 -0.08 0.06 15 1 -0.27 0.00 0.05 0.09 -0.01 0.01 0.33 -0.07 0.09 16 1 0.00 0.00 0.15 0.05 -0.01 -0.01 0.29 -0.01 0.05 7 8 9 A A A Frequencies -- 567.5676 668.8867 731.0280 Red. masses -- 2.6459 2.0081 1.1032 Frc consts -- 0.5022 0.5294 0.3474 IR Inten -- 0.5572 0.2315 4.0782 Raman Activ -- 6.5004 1.1981 15.1225 Depolar (P) -- 0.7500 0.7500 0.5991 Depolar (U) -- 0.8571 0.8571 0.7493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.09 -0.02 0.07 0.07 0.00 0.00 0.01 2 1 -0.28 0.14 -0.10 -0.06 0.47 0.22 -0.05 -0.05 -0.02 3 1 0.01 0.03 -0.15 0.11 0.04 -0.33 0.00 0.00 0.06 4 6 0.13 0.00 0.14 -0.11 -0.11 0.10 -0.02 0.00 0.02 5 1 0.37 0.05 0.34 -0.24 -0.02 0.07 -0.04 0.00 0.01 6 6 -0.13 0.00 -0.14 0.11 -0.11 -0.10 -0.02 0.00 0.02 7 1 -0.37 0.05 -0.34 0.24 -0.02 -0.07 -0.04 0.00 0.01 8 6 0.09 0.02 0.09 0.02 0.07 -0.07 0.00 0.00 0.01 9 1 0.28 0.14 0.10 0.06 0.47 -0.22 -0.05 0.05 -0.02 10 1 -0.01 0.03 0.15 -0.11 0.04 0.33 0.00 0.00 0.05 11 6 -0.12 -0.04 -0.06 0.00 0.00 0.00 0.03 0.01 -0.05 12 1 -0.14 -0.05 -0.08 0.03 0.01 0.03 0.45 0.09 0.27 13 1 -0.09 0.00 -0.08 -0.03 0.00 0.00 -0.43 -0.09 -0.05 14 6 0.12 -0.04 0.06 0.00 0.00 0.00 0.03 -0.01 -0.05 15 1 0.09 0.00 0.08 0.03 0.00 0.00 -0.43 0.09 -0.05 16 1 0.14 -0.05 0.08 -0.03 0.01 -0.03 0.45 -0.09 0.27 10 11 12 A A A Frequencies -- 789.7478 867.8342 896.5769 Red. masses -- 1.2070 1.2982 1.4423 Frc consts -- 0.4435 0.5761 0.6831 IR Inten -- 45.8178 0.7334 1.1336 Raman Activ -- 9.6718 107.3714 4.5448 Depolar (P) -- 0.6648 0.2148 0.7492 Depolar (U) -- 0.7987 0.3536 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 -0.02 -0.02 -0.05 0.01 -0.04 0.02 2 1 -0.14 -0.09 -0.11 -0.32 -0.17 -0.21 0.29 0.12 0.18 3 1 0.36 0.11 0.29 -0.24 -0.04 -0.03 -0.44 -0.11 -0.32 4 6 -0.06 -0.01 -0.04 -0.04 0.04 0.01 0.11 0.03 0.05 5 1 0.37 0.04 0.29 0.04 0.04 0.07 -0.09 -0.01 -0.12 6 6 -0.06 0.01 -0.04 -0.04 -0.04 0.01 -0.11 0.03 -0.05 7 1 0.37 -0.04 0.29 0.04 -0.04 0.07 0.09 -0.01 0.12 8 6 0.01 -0.05 0.00 -0.02 0.02 -0.05 -0.02 -0.04 -0.02 9 1 -0.14 0.09 -0.11 -0.32 0.17 -0.21 -0.29 0.13 -0.18 10 1 0.36 -0.11 0.29 -0.24 0.04 -0.04 0.44 -0.11 0.32 11 6 0.01 -0.01 0.01 0.05 0.06 0.04 0.04 0.02 0.01 12 1 -0.06 0.01 -0.02 0.27 -0.09 0.07 0.11 0.01 0.06 13 1 -0.02 0.00 0.00 0.38 0.06 0.09 0.00 -0.02 0.03 14 6 0.01 0.01 0.01 0.05 -0.06 0.04 -0.04 0.02 -0.01 15 1 -0.02 0.00 0.00 0.38 -0.06 0.09 0.01 -0.02 -0.03 16 1 -0.06 -0.01 -0.02 0.27 0.09 0.07 -0.11 0.02 -0.05 13 14 15 A A A Frequencies -- 966.7595 1045.3627 1090.2702 Red. masses -- 1.0261 1.7368 1.2148 Frc consts -- 0.5650 1.1182 0.8508 IR Inten -- 0.4566 16.9518 18.7074 Raman Activ -- 7.3773 11.2636 6.5306 Depolar (P) -- 0.6259 0.0497 0.1014 Depolar (U) -- 0.7699 0.0947 0.1842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 -0.06 2 1 -0.04 -0.01 -0.02 0.10 -0.27 -0.10 -0.23 -0.10 -0.17 3 1 -0.06 -0.01 -0.02 -0.33 0.15 0.42 0.38 0.03 0.18 4 6 0.00 0.01 0.00 0.07 0.10 -0.01 0.02 -0.03 0.06 5 1 0.02 0.01 0.01 -0.07 0.01 -0.18 -0.35 -0.14 -0.26 6 6 0.00 -0.01 0.00 0.07 -0.10 -0.01 0.02 0.03 0.06 7 1 0.02 -0.01 0.01 -0.07 -0.01 -0.18 -0.35 0.14 -0.26 8 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 -0.06 9 1 -0.04 0.01 -0.02 0.10 0.27 -0.10 -0.23 0.10 -0.17 10 1 -0.06 0.01 -0.02 -0.33 -0.15 0.42 0.39 -0.03 0.18 11 6 0.01 0.01 -0.02 0.01 -0.01 0.01 0.01 0.00 0.02 12 1 -0.18 0.43 0.15 -0.10 0.01 -0.05 -0.07 0.03 -0.02 13 1 0.09 -0.42 0.25 -0.10 0.04 -0.04 0.00 0.00 0.01 14 6 0.01 -0.01 -0.02 0.01 0.01 0.01 0.01 0.00 0.02 15 1 0.10 0.42 0.25 -0.10 -0.04 -0.04 0.01 0.00 0.01 16 1 -0.18 -0.43 0.15 -0.10 -0.01 -0.05 -0.07 -0.03 -0.02 16 17 18 A A A Frequencies -- 1097.9605 1115.8862 1145.9509 Red. masses -- 1.1646 1.1517 1.2008 Frc consts -- 0.8272 0.8449 0.9291 IR Inten -- 15.9907 0.6397 12.5477 Raman Activ -- 1.8809 0.4147 0.8657 Depolar (P) -- 0.7494 0.7490 0.7499 Depolar (U) -- 0.8567 0.8565 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.02 0.01 0.00 0.00 0.01 -0.02 0.02 2 1 -0.30 -0.07 -0.13 -0.06 0.00 -0.02 0.20 0.09 0.13 3 1 -0.27 -0.04 -0.16 -0.09 -0.02 -0.08 -0.12 -0.04 -0.14 4 6 -0.02 0.00 0.00 -0.03 0.00 -0.04 -0.06 0.00 -0.06 5 1 -0.03 0.04 0.02 0.20 0.02 0.14 0.43 0.09 0.34 6 6 0.02 0.00 0.00 0.03 0.00 0.04 0.06 0.00 0.06 7 1 0.03 0.04 -0.02 -0.20 0.02 -0.14 -0.43 0.10 -0.34 8 6 -0.05 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.02 -0.02 9 1 0.30 -0.07 0.14 0.06 0.00 0.02 -0.20 0.09 -0.13 10 1 0.27 -0.04 0.16 0.09 -0.02 0.08 0.12 -0.04 0.14 11 6 0.05 -0.01 0.04 0.04 0.00 -0.05 -0.02 0.01 0.02 12 1 -0.44 0.08 -0.21 0.28 0.07 0.16 -0.08 -0.02 -0.04 13 1 -0.12 0.11 -0.06 -0.54 0.00 -0.12 0.25 -0.01 0.07 14 6 -0.05 -0.01 -0.04 -0.04 0.00 0.05 0.02 0.01 -0.02 15 1 0.12 0.11 0.06 0.54 0.00 0.12 -0.25 -0.01 -0.07 16 1 0.44 0.08 0.21 -0.28 0.07 -0.15 0.08 -0.03 0.04 19 20 21 A A A Frequencies -- 1176.2335 1176.8316 1213.4598 Red. masses -- 1.2715 1.2174 1.4727 Frc consts -- 1.0364 0.9934 1.2776 IR Inten -- 17.5901 42.1465 1.0134 Raman Activ -- 0.9179 1.1448 12.8944 Depolar (P) -- 0.6542 0.5769 0.1324 Depolar (U) -- 0.7909 0.7317 0.2338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.06 0.01 -0.02 0.02 -0.07 0.01 0.04 2 1 0.56 0.06 0.19 -0.16 0.07 -0.01 -0.17 0.26 0.11 3 1 0.31 0.04 0.18 0.03 -0.03 -0.09 0.28 0.04 -0.01 4 6 0.01 0.00 0.03 0.01 0.02 -0.01 0.07 0.08 -0.05 5 1 0.05 -0.05 0.02 -0.03 0.14 0.04 -0.17 0.46 0.02 6 6 -0.01 0.02 0.00 0.00 0.00 -0.03 0.07 -0.08 -0.05 7 1 0.01 0.10 -0.04 -0.06 -0.10 0.00 -0.17 -0.46 0.02 8 6 0.02 -0.02 0.01 0.07 -0.01 0.06 -0.07 -0.01 0.04 9 1 -0.09 0.09 -0.07 -0.57 0.02 -0.18 -0.17 -0.26 0.11 10 1 -0.16 -0.01 0.01 -0.26 0.05 -0.20 0.28 -0.04 -0.01 11 6 0.04 -0.02 0.01 0.08 0.00 0.04 -0.02 -0.01 -0.01 12 1 -0.11 0.03 -0.04 -0.40 0.15 -0.17 0.14 -0.06 0.06 13 1 -0.04 -0.02 0.00 -0.40 0.16 -0.12 0.13 -0.06 0.05 14 6 -0.09 -0.01 -0.04 0.00 -0.02 0.00 -0.02 0.01 -0.01 15 1 0.39 0.14 0.11 -0.13 -0.08 -0.05 0.12 0.06 0.04 16 1 0.42 0.15 0.17 -0.07 -0.04 -0.03 0.14 0.06 0.06 22 23 24 A A A Frequencies -- 1230.9408 1349.7604 1387.0751 Red. masses -- 1.5182 1.8533 1.5035 Frc consts -- 1.3553 1.9893 1.7044 IR Inten -- 0.4074 0.6869 0.0015 Raman Activ -- 5.5424 41.2715 1.6470 Depolar (P) -- 0.7500 0.1509 0.7500 Depolar (U) -- 0.8571 0.2622 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.12 -0.01 -0.02 -0.02 -0.05 -0.05 -0.01 0.06 2 1 -0.20 0.18 0.01 0.32 -0.01 0.07 -0.17 0.21 0.11 3 1 0.38 -0.13 -0.31 0.15 0.00 0.03 0.06 0.00 0.02 4 6 0.01 0.08 -0.03 -0.02 0.05 0.03 0.04 0.01 -0.06 5 1 -0.15 0.34 0.03 -0.06 0.20 0.11 0.15 -0.24 -0.16 6 6 -0.01 0.08 0.03 -0.02 -0.05 0.03 -0.04 0.01 0.06 7 1 0.15 0.34 -0.03 -0.06 -0.20 0.11 -0.15 -0.24 0.16 8 6 -0.04 -0.12 0.01 -0.02 0.02 -0.05 0.05 -0.01 -0.06 9 1 0.21 0.18 -0.01 0.32 0.01 0.07 0.17 0.21 -0.11 10 1 -0.39 -0.12 0.31 0.15 0.00 0.03 -0.06 0.00 -0.02 11 6 -0.01 0.00 -0.01 0.02 0.18 0.00 -0.03 0.00 0.10 12 1 0.04 -0.01 0.02 -0.11 0.35 0.02 0.08 -0.34 -0.07 13 1 0.02 -0.01 0.00 -0.05 0.36 -0.09 -0.10 0.36 -0.12 14 6 0.01 0.00 0.01 0.02 -0.18 0.00 0.03 0.00 -0.10 15 1 -0.02 -0.01 0.00 -0.05 -0.36 -0.09 0.10 0.36 0.12 16 1 -0.04 -0.01 -0.02 -0.11 -0.35 0.02 -0.09 -0.34 0.07 25 26 27 A A A Frequencies -- 1401.4179 1438.6468 1597.4555 Red. masses -- 1.4774 1.5596 1.2299 Frc consts -- 1.7096 1.9018 1.8492 IR Inten -- 0.0231 0.4883 2.9548 Raman Activ -- 4.8246 5.4810 5.3700 Depolar (P) -- 0.7500 0.3050 0.7500 Depolar (U) -- 0.8571 0.4675 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.07 0.06 -0.01 -0.07 0.01 0.00 -0.02 2 1 0.21 -0.21 -0.11 0.22 -0.21 -0.11 -0.10 0.34 0.09 3 1 -0.06 0.00 -0.01 -0.02 -0.03 -0.08 -0.20 0.04 0.38 4 6 -0.04 -0.01 0.07 -0.06 0.04 0.07 0.05 -0.06 -0.06 5 1 -0.16 0.27 0.17 -0.21 0.44 0.23 -0.13 0.37 0.10 6 6 0.04 -0.01 -0.07 -0.06 -0.04 0.07 -0.05 -0.06 0.06 7 1 0.16 0.27 -0.17 -0.21 -0.44 0.23 0.13 0.37 -0.10 8 6 -0.05 0.01 0.07 0.06 0.01 -0.07 -0.01 0.00 0.02 9 1 -0.21 -0.21 0.11 0.22 0.21 -0.10 0.10 0.34 -0.09 10 1 0.06 0.00 0.01 -0.02 0.03 -0.08 0.20 0.04 -0.38 11 6 -0.03 0.00 0.08 0.01 -0.09 0.01 0.00 0.00 0.00 12 1 0.17 -0.33 -0.03 -0.07 -0.15 -0.08 -0.01 0.00 -0.01 13 1 -0.08 0.30 -0.10 -0.09 -0.16 0.02 -0.01 -0.01 0.00 14 6 0.03 0.00 -0.08 0.01 0.09 0.01 0.00 0.00 0.00 15 1 0.08 0.30 0.10 -0.09 0.16 0.02 0.01 -0.01 0.00 16 1 -0.17 -0.33 0.03 -0.07 0.15 -0.08 0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1633.1142 1634.2762 1690.3890 Red. masses -- 1.1065 1.8241 1.2486 Frc consts -- 1.7388 2.8705 2.1021 IR Inten -- 2.7735 7.5374 3.7045 Raman Activ -- 4.4765 11.7293 12.2341 Depolar (P) -- 0.7500 0.4587 0.5188 Depolar (U) -- 0.8571 0.6289 0.6831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 0.02 0.02 -0.04 -0.04 2 1 0.00 0.00 0.00 0.07 -0.16 0.00 -0.04 0.34 0.09 3 1 -0.01 0.00 0.00 0.26 -0.06 -0.33 -0.13 0.00 0.31 4 6 0.00 0.00 0.00 -0.03 0.18 0.01 -0.01 0.01 0.01 5 1 -0.01 0.01 0.00 0.20 -0.31 -0.16 0.01 -0.02 0.01 6 6 0.00 0.00 0.00 -0.03 -0.18 0.02 -0.01 -0.01 0.01 7 1 0.00 0.01 0.00 0.20 0.31 -0.16 0.01 0.02 0.01 8 6 0.00 0.00 0.00 -0.03 0.04 0.02 0.02 0.04 -0.04 9 1 -0.01 0.00 0.00 0.07 0.16 0.00 -0.04 -0.34 0.09 10 1 0.00 0.00 0.00 0.26 0.06 -0.33 -0.13 0.00 0.31 11 6 -0.01 -0.07 0.00 0.02 0.01 0.01 0.02 0.08 0.01 12 1 0.01 0.39 0.31 -0.05 -0.15 -0.14 -0.02 -0.25 -0.25 13 1 0.19 0.40 -0.24 -0.13 -0.15 0.07 -0.17 -0.26 0.18 14 6 0.01 -0.07 0.00 0.02 -0.01 0.01 0.02 -0.08 0.01 15 1 -0.19 0.40 0.24 -0.14 0.15 0.08 -0.17 0.26 0.18 16 1 -0.01 0.38 -0.30 -0.05 0.15 -0.14 -0.02 0.25 -0.25 31 32 33 A A A Frequencies -- 1724.7794 1736.2510 3315.6848 Red. masses -- 1.8414 2.0127 1.0595 Frc consts -- 3.2275 3.5749 6.8627 IR Inten -- 2.7450 2.7248 1.9090 Raman Activ -- 16.6226 9.2170 7.4494 Depolar (P) -- 0.7303 0.7500 0.7498 Depolar (U) -- 0.8441 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.05 0.08 -0.09 -0.09 -0.01 0.02 0.01 2 1 0.07 -0.38 -0.09 -0.07 0.39 0.05 0.05 0.07 -0.16 3 1 0.10 0.05 -0.26 -0.16 -0.07 0.34 0.02 -0.29 0.04 4 6 0.04 -0.11 -0.03 -0.09 0.09 0.09 -0.01 -0.01 0.02 5 1 -0.07 0.12 0.04 0.10 -0.36 -0.05 0.15 0.14 -0.21 6 6 0.04 0.11 -0.03 0.09 0.09 -0.09 0.01 -0.01 -0.02 7 1 -0.08 -0.12 0.04 -0.10 -0.36 0.05 -0.15 0.14 0.21 8 6 -0.05 -0.07 0.06 -0.08 -0.08 0.09 0.01 0.02 -0.01 9 1 0.07 0.39 -0.09 0.07 0.39 -0.04 -0.05 0.07 0.16 10 1 0.10 -0.05 -0.26 0.16 -0.07 -0.34 -0.02 -0.30 -0.04 11 6 0.00 0.12 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 12 1 0.04 -0.22 -0.21 0.02 0.00 0.01 0.21 0.22 -0.34 13 1 -0.11 -0.23 0.19 0.01 0.00 0.00 -0.04 0.14 0.25 14 6 0.00 -0.12 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 15 1 -0.11 0.23 0.19 -0.01 0.00 0.00 0.04 0.14 -0.25 16 1 0.04 0.22 -0.21 -0.02 0.00 -0.01 -0.21 0.22 0.34 34 35 36 A A A Frequencies -- 3319.2898 3323.5924 3331.7565 Red. masses -- 1.0706 1.0626 1.0704 Frc consts -- 6.9499 6.9158 7.0008 IR Inten -- 0.8303 11.1184 32.1004 Raman Activ -- 73.4813 76.9295 8.0395 Depolar (P) -- 0.7500 0.5747 0.7493 Depolar (U) -- 0.8571 0.7299 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 -0.04 -0.02 0.01 -0.03 -0.02 2 1 -0.02 -0.02 0.04 -0.10 -0.12 0.28 -0.11 -0.13 0.31 3 1 -0.01 0.21 -0.03 -0.04 0.53 -0.07 -0.03 0.46 -0.06 4 6 0.02 0.02 -0.03 0.01 0.01 -0.01 -0.02 -0.01 0.02 5 1 -0.26 -0.24 0.37 -0.13 -0.13 0.19 0.18 0.16 -0.26 6 6 -0.02 0.02 0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.02 7 1 0.26 -0.24 -0.37 -0.13 0.12 0.18 -0.18 0.17 0.26 8 6 0.00 -0.02 0.00 0.01 0.04 -0.02 -0.01 -0.03 0.02 9 1 0.02 -0.02 -0.05 -0.10 0.13 0.29 0.11 -0.13 -0.31 10 1 0.01 0.21 0.03 -0.04 -0.54 -0.07 0.03 0.45 0.06 11 6 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 0.16 0.17 -0.27 0.06 0.07 -0.10 0.07 0.07 -0.11 13 1 -0.03 0.11 0.20 -0.01 0.04 0.08 -0.01 0.05 0.10 14 6 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 15 1 0.03 0.11 -0.20 -0.01 -0.05 0.08 0.01 0.05 -0.09 16 1 -0.16 0.18 0.27 0.07 -0.07 -0.11 -0.06 0.07 0.10 37 38 39 A A A Frequencies -- 3334.8296 3348.1165 3395.4999 Red. masses -- 1.0654 1.0901 1.1116 Frc consts -- 6.9806 7.1997 7.5509 IR Inten -- 12.9480 14.2532 0.4522 Raman Activ -- 127.9168 227.5419 57.9705 Depolar (P) -- 0.0863 0.1186 0.7500 Depolar (U) -- 0.1588 0.2120 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.01 0.02 0.00 -0.02 0.01 2 1 -0.01 -0.02 0.04 0.07 0.09 -0.21 0.06 0.06 -0.16 3 1 -0.01 0.13 -0.02 0.01 -0.19 0.02 -0.01 0.13 -0.01 4 6 0.01 0.00 -0.01 0.03 0.03 -0.04 0.00 0.00 0.00 5 1 -0.06 -0.06 0.09 -0.32 -0.30 0.46 0.02 0.01 -0.02 6 6 0.01 0.00 -0.01 0.03 -0.03 -0.04 0.00 0.00 0.00 7 1 -0.06 0.06 0.09 -0.31 0.30 0.46 -0.02 0.02 0.03 8 6 0.00 0.01 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.02 9 1 -0.01 0.02 0.04 0.07 -0.09 -0.21 -0.06 0.07 0.17 10 1 -0.01 -0.13 -0.01 0.01 0.18 0.02 0.01 0.14 0.01 11 6 0.02 0.04 -0.01 0.00 0.00 0.00 -0.02 0.01 0.06 12 1 -0.26 -0.27 0.41 0.02 0.02 -0.04 0.16 0.18 -0.25 13 1 0.05 -0.19 -0.34 0.00 0.02 0.04 0.06 -0.29 -0.49 14 6 0.02 -0.05 -0.01 0.00 0.00 0.00 0.02 0.01 -0.06 15 1 0.05 0.19 -0.34 0.00 -0.02 0.04 -0.06 -0.29 0.48 16 1 -0.26 0.27 0.41 0.03 -0.03 -0.04 -0.16 0.17 0.25 40 41 42 A A A Frequencies -- 3408.2662 3409.1077 3425.4897 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6121 7.6139 7.7085 IR Inten -- 11.9360 5.6992 20.2850 Raman Activ -- 22.4911 72.5777 37.8196 Depolar (P) -- 0.7332 0.7169 0.6944 Depolar (U) -- 0.8460 0.8351 0.8196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.03 0.01 0.06 -0.06 0.00 0.01 -0.01 2 1 0.10 0.11 -0.28 -0.22 -0.25 0.64 -0.04 -0.05 0.13 3 1 -0.02 0.20 -0.02 0.04 -0.47 0.05 0.01 -0.08 0.01 4 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 5 1 0.02 0.02 -0.03 -0.06 -0.06 0.09 -0.01 -0.01 0.01 6 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 0.05 0.08 -0.04 0.03 0.05 -0.01 0.01 0.01 8 6 0.01 -0.06 -0.06 0.01 -0.03 -0.03 0.00 -0.01 -0.01 9 1 -0.21 0.25 0.63 -0.10 0.11 0.30 -0.04 0.05 0.12 10 1 0.04 0.46 0.04 0.02 0.22 0.02 0.01 0.08 0.01 11 6 0.01 0.00 -0.02 -0.01 0.00 0.02 0.02 -0.01 -0.06 12 1 -0.05 -0.06 0.08 0.05 0.06 -0.08 -0.18 -0.20 0.28 13 1 -0.01 0.06 0.11 0.02 -0.10 -0.17 -0.06 0.28 0.48 14 6 -0.01 0.00 0.03 0.00 0.00 0.01 0.02 0.01 -0.06 15 1 0.02 0.11 -0.19 0.01 0.04 -0.06 -0.06 -0.29 0.48 16 1 0.07 -0.08 -0.12 0.01 -0.01 -0.01 -0.18 0.20 0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 -- 405.90880 497.94114 766.43942 X 0.99975 0.00048 -0.02224 Y -0.00048 1.00000 0.00005 Z 0.02224 -0.00004 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21338 0.17394 0.11301 Rotational constants (GHZ): 4.44617 3.62441 2.35471 1 imaginary frequencies ignored. Zero-point vibrational energy 398745.2 (Joules/Mol) 95.30239 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.51 409.30 466.79 614.29 685.66 (Kelvin) 816.60 962.38 1051.78 1136.27 1248.62 1289.97 1390.95 1504.04 1568.65 1579.72 1605.51 1648.77 1692.34 1693.20 1745.90 1771.05 1942.00 1995.69 2016.33 2069.89 2298.38 2349.68 2351.36 2432.09 2481.57 2498.07 4770.52 4775.71 4781.90 4793.65 4798.07 4817.19 4885.36 4903.73 4904.94 4928.51 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157562 Thermal correction to Enthalpy= 0.158506 Thermal correction to Gibbs Free Energy= 0.122934 Sum of electronic and zero-point Energies= -231.451335 Sum of electronic and thermal Energies= -231.445647 Sum of electronic and thermal Enthalpies= -231.444703 Sum of electronic and thermal Free Energies= -231.480275 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.871 21.701 74.867 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.094 15.739 9.197 Vibration 1 0.624 1.884 2.475 Vibration 2 0.683 1.702 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.789 1.412 0.869 Vibration 5 0.833 1.302 0.719 Vibration 6 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.284731D-56 -56.545565 -130.200976 Total V=0 0.204874D+14 13.311487 30.650831 Vib (Bot) 0.691431D-69 -69.160251 -159.247364 Vib (Bot) 1 0.121198D+01 0.083494 0.192253 Vib (Bot) 2 0.674225D+00 -0.171195 -0.394191 Vib (Bot) 3 0.577874D+00 -0.238167 -0.548400 Vib (Bot) 4 0.409070D+00 -0.388203 -0.893870 Vib (Bot) 5 0.351978D+00 -0.453484 -1.044186 Vib (Bot) 6 0.271818D+00 -0.565722 -1.302623 Vib (V=0) 0.497509D+01 0.696801 1.604443 Vib (V=0) 1 0.181106D+01 0.257934 0.593914 Vib (V=0) 2 0.133939D+01 0.126908 0.292216 Vib (V=0) 3 0.126416D+01 0.101802 0.234407 Vib (V=0) 4 0.114602D+01 0.059191 0.136293 Vib (V=0) 5 0.111146D+01 0.045896 0.105678 Vib (V=0) 6 0.106911D+01 0.029022 0.066826 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140893D+06 5.148889 11.855754 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120659 0.000012486 -0.000103446 2 1 -0.000017423 0.000014331 -0.000040947 3 1 -0.000030437 0.000007888 -0.000007629 4 6 0.000035648 -0.000042617 0.000069495 5 1 0.000002813 -0.000002918 0.000003790 6 6 0.000015971 -0.000022394 0.000042613 7 1 -0.000020448 -0.000005929 0.000004705 8 6 0.000054077 0.000015042 -0.000062796 9 1 -0.000015280 -0.000010844 0.000023064 10 1 -0.000016707 -0.000005415 0.000008792 11 6 -0.000096231 -0.000061641 0.000048807 12 1 0.000029318 -0.000015130 -0.000016227 13 1 0.000001171 0.000007197 -0.000022673 14 6 -0.000087296 0.000101705 0.000058166 15 1 0.000004169 0.000009031 0.000000992 16 1 0.000019996 -0.000000794 -0.000006704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120659 RMS 0.000042637 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112228 RMS 0.000020882 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 --- -0.07859 0.00309 0.00856 0.01295 0.01425 Eigenvalues --- 0.01640 0.01748 0.01831 0.01989 0.02139 Eigenvalues --- 0.02369 0.02509 0.02892 0.02896 0.03266 Eigenvalues --- 0.04461 0.05460 0.05737 0.07210 0.07925 Eigenvalues --- 0.09181 0.09192 0.10406 0.12556 0.13180 Eigenvalues --- 0.14851 0.14930 0.21137 0.31483 0.31862 Eigenvalues --- 0.35712 0.37215 0.38115 0.39359 0.39565 Eigenvalues --- 0.39658 0.39707 0.39927 0.40552 0.51294 Eigenvalues --- 0.52518 0.55725 Eigenvectors required to have negative eigenvalues: R4 R12 D44 R5 R13 1 -0.29210 -0.26086 0.22571 -0.22317 -0.20898 A7 A3 D48 A20 A18 1 -0.20567 0.20471 -0.20087 -0.18275 0.18126 Angle between quadratic step and forces= 85.51 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050900 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02341 0.00002 0.00000 0.00008 0.00008 2.02349 R2 2.03009 0.00000 0.00000 0.00002 0.00002 2.03011 R3 2.58893 0.00011 0.00000 0.00002 0.00002 2.58895 R4 4.69592 -0.00005 0.00000 -0.00033 -0.00033 4.69558 R5 4.50804 -0.00003 0.00000 0.00005 0.00005 4.50808 R6 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R7 2.63488 0.00002 0.00000 0.00024 0.00024 2.63512 R8 2.03045 0.00000 0.00000 0.00001 0.00001 2.03045 R9 2.58915 0.00001 0.00000 -0.00021 -0.00021 2.58895 R10 2.02356 -0.00001 0.00000 -0.00007 -0.00007 2.02349 R11 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R12 4.69495 -0.00004 0.00000 0.00063 0.00063 4.69558 R13 4.50708 -0.00002 0.00000 0.00100 0.00100 4.50808 R14 4.43623 0.00001 0.00000 0.00116 0.00116 4.43739 R15 2.02908 0.00002 0.00000 0.00004 0.00004 2.02912 R16 2.02357 0.00000 0.00000 -0.00006 -0.00006 2.02351 R17 2.60017 0.00008 0.00000 -0.00013 -0.00013 2.60004 R18 2.02350 0.00000 0.00000 0.00001 0.00001 2.02351 R19 2.02910 0.00000 0.00000 0.00001 0.00001 2.02912 A1 2.00127 -0.00002 0.00000 -0.00020 -0.00020 2.00107 A2 2.10853 0.00001 0.00000 0.00024 0.00024 2.10877 A3 1.93302 0.00004 0.00000 0.00026 0.00026 1.93328 A4 2.09378 0.00000 0.00000 -0.00005 -0.00005 2.09373 A5 1.52698 0.00000 0.00000 0.00040 0.00040 1.52738 A6 1.62328 -0.00003 0.00000 -0.00064 -0.00064 1.62264 A7 1.17821 -0.00004 0.00000 -0.00018 -0.00018 1.17803 A8 2.07550 0.00000 0.00000 -0.00003 -0.00003 2.07547 A9 2.11997 0.00002 0.00000 0.00011 0.00011 2.12008 A10 2.06431 -0.00001 0.00000 -0.00005 -0.00005 2.06427 A11 2.06424 0.00001 0.00000 0.00002 0.00002 2.06427 A12 2.12009 -0.00003 0.00000 -0.00001 -0.00001 2.12008 A13 2.07539 0.00001 0.00000 0.00009 0.00009 2.07547 A14 2.10868 0.00001 0.00000 0.00009 0.00009 2.10877 A15 2.09369 -0.00001 0.00000 0.00004 0.00004 2.09373 A16 1.62288 -0.00002 0.00000 -0.00024 -0.00024 1.62264 A17 2.00097 0.00000 0.00000 0.00010 0.00010 2.00107 A18 1.93386 0.00001 0.00000 -0.00058 -0.00058 1.93328 A19 1.52708 0.00001 0.00000 0.00030 0.00030 1.52738 A20 1.17742 -0.00001 0.00000 0.00061 0.00061 1.17803 A21 1.46232 -0.00001 0.00000 0.00066 0.00066 1.46298 A22 2.05410 0.00000 0.00000 -0.00088 -0.00088 2.05322 A23 1.72021 0.00001 0.00000 0.00034 0.00034 1.72055 A24 2.01010 -0.00001 0.00000 -0.00005 -0.00005 2.01004 A25 2.08994 0.00001 0.00000 0.00016 0.00016 2.09010 A26 2.09388 0.00000 0.00000 0.00010 0.00010 2.09397 A27 1.09398 0.00000 0.00000 0.00077 0.00077 1.09475 A28 1.72090 -0.00001 0.00000 -0.00035 -0.00035 1.72055 A29 2.05316 0.00004 0.00000 0.00006 0.00006 2.05322 A30 1.30796 -0.00001 0.00000 0.00021 0.00021 1.30817 A31 2.09390 -0.00001 0.00000 0.00008 0.00008 2.09397 A32 2.09009 0.00000 0.00000 0.00001 0.00001 2.09010 A33 2.01008 0.00000 0.00000 -0.00003 -0.00003 2.01004 A34 1.09475 -0.00003 0.00000 0.00000 0.00000 1.09475 D1 1.79580 0.00002 0.00000 0.00024 0.00024 1.79603 D2 -1.76415 0.00001 0.00000 0.00021 0.00021 -1.76394 D3 0.10223 0.00000 0.00000 -0.00029 -0.00029 0.10195 D4 -2.79351 0.00001 0.00000 -0.00047 -0.00047 -2.79398 D5 0.58281 0.00000 0.00000 -0.00064 -0.00064 0.58217 D6 -0.09216 -0.00001 0.00000 -0.00053 -0.00053 -0.09269 D7 -2.99903 -0.00002 0.00000 -0.00070 -0.00070 -2.99972 D8 1.45828 -0.00002 0.00000 -0.00043 -0.00043 1.45785 D9 -1.44858 -0.00003 0.00000 -0.00060 -0.00060 -1.44918 D10 -0.23860 -0.00001 0.00000 0.00070 0.00070 -0.23790 D11 -2.25396 0.00000 0.00000 0.00072 0.00072 -2.25325 D12 1.93675 0.00000 0.00000 0.00073 0.00073 1.93749 D13 2.02507 0.00000 0.00000 0.00061 0.00061 2.02568 D14 -0.25267 -0.00001 0.00000 0.00076 0.00076 -0.25191 D15 -2.18772 0.00000 0.00000 0.00071 0.00070 -2.18702 D16 2.90810 0.00001 0.00000 0.00038 0.00038 2.90849 D17 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D18 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D19 -2.90821 -0.00001 0.00000 -0.00027 -0.00027 -2.90849 D20 -0.58289 -0.00001 0.00000 0.00072 0.00072 -0.58217 D21 2.99963 0.00000 0.00000 0.00009 0.00009 2.99972 D22 1.44930 0.00000 0.00000 -0.00012 -0.00012 1.44918 D23 2.79375 -0.00001 0.00000 0.00023 0.00023 2.79398 D24 0.09308 -0.00001 0.00000 -0.00040 -0.00040 0.09269 D25 -1.45725 -0.00001 0.00000 -0.00060 -0.00060 -1.45785 D26 1.76478 -0.00001 0.00000 -0.00084 -0.00084 1.76394 D27 2.13594 0.00000 0.00000 -0.00107 -0.00107 2.13487 D28 -1.79577 -0.00002 0.00000 -0.00026 -0.00026 -1.79603 D29 -1.42462 -0.00001 0.00000 -0.00049 -0.00049 -1.42511 D30 -0.10179 0.00000 0.00000 -0.00016 -0.00016 -0.10195 D31 0.26937 0.00001 0.00000 -0.00039 -0.00039 0.26898 D32 -1.93809 -0.00001 0.00000 0.00060 0.00060 -1.93748 D33 0.23751 0.00000 0.00000 0.00040 0.00040 0.23791 D34 2.25270 0.00000 0.00000 0.00055 0.00055 2.25325 D35 0.25154 0.00000 0.00000 0.00037 0.00037 0.25192 D36 -2.02622 -0.00001 0.00000 0.00054 0.00054 -2.02568 D37 -0.11176 0.00000 0.00000 -0.00013 -0.00013 -0.11188 D38 -1.60499 -0.00001 0.00000 0.00012 0.00012 -1.60486 D39 1.97884 0.00002 0.00000 -0.00039 -0.00039 1.97845 D40 0.00079 -0.00003 0.00000 -0.00079 -0.00079 0.00000 D41 2.25158 0.00001 0.00000 -0.00096 -0.00096 2.25062 D42 -1.35207 -0.00001 0.00000 -0.00084 -0.00084 -1.35290 D43 1.35335 -0.00001 0.00000 -0.00045 -0.00045 1.35290 D44 -2.67905 0.00003 0.00000 -0.00062 -0.00062 -2.67967 D45 0.00049 0.00001 0.00000 -0.00050 -0.00050 0.00000 D46 -2.25065 -0.00004 0.00000 0.00003 0.00003 -2.25062 D47 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D48 2.67968 -0.00002 0.00000 -0.00002 -0.00002 2.67966 D49 0.11221 0.00001 0.00000 -0.00033 -0.00033 0.11188 D50 -1.97852 -0.00001 0.00000 0.00006 0.00006 -1.97846 D51 1.60493 0.00001 0.00000 -0.00006 -0.00006 1.60486 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001605 0.001800 YES RMS Displacement 0.000509 0.001200 YES Predicted change in Energy=-3.753471D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0707 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.37 -DE/DX = 0.0001 ! ! R4 R(1,15) 2.485 -DE/DX = -0.0001 ! ! R5 R(2,14) 2.3856 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0745 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3943 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0745 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3701 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0708 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0743 -DE/DX = 0.0 ! ! R12 R(8,13) 2.4845 -DE/DX = 0.0 ! ! R13 R(9,11) 2.385 -DE/DX = 0.0 ! ! R14 R(9,12) 2.3476 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0737 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R17 R(11,14) 1.376 -DE/DX = 0.0001 ! ! R18 R(14,15) 1.0708 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0738 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6641 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.81 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.7541 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.9647 -DE/DX = 0.0 ! ! A5 A(3,1,15) 87.4892 -DE/DX = 0.0 ! ! A6 A(4,1,15) 93.0069 -DE/DX = 0.0 ! ! A7 A(1,2,14) 67.5065 -DE/DX = 0.0 ! ! A8 A(1,4,5) 118.9176 -DE/DX = 0.0 ! ! A9 A(1,4,6) 121.4654 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.2764 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.2725 -DE/DX = 0.0 ! ! A12 A(4,6,8) 121.4724 -DE/DX = 0.0 ! ! A13 A(7,6,8) 118.9109 -DE/DX = 0.0 ! ! A14 A(6,8,9) 120.8186 -DE/DX = 0.0 ! ! A15 A(6,8,10) 119.9597 -DE/DX = 0.0 ! ! A16 A(6,8,13) 92.9843 -DE/DX = 0.0 ! ! A17 A(9,8,10) 114.647 -DE/DX = 0.0 ! ! A18 A(9,8,13) 110.8019 -DE/DX = 0.0 ! ! A19 A(10,8,13) 87.4953 -DE/DX = 0.0 ! ! A20 A(8,9,11) 67.4612 -DE/DX = 0.0 ! ! A21 A(8,9,12) 83.7848 -DE/DX = 0.0 ! ! A22 A(9,11,13) 117.6915 -DE/DX = 0.0 ! ! A23 A(9,11,14) 98.5608 -DE/DX = 0.0 ! ! A24 A(12,11,13) 115.1701 -DE/DX = 0.0 ! ! A25 A(12,11,14) 119.7449 -DE/DX = 0.0 ! ! A26 A(13,11,14) 119.9704 -DE/DX = 0.0 ! ! A27 A(8,13,11) 62.6804 -DE/DX = 0.0 ! ! A28 A(2,14,11) 98.6002 -DE/DX = 0.0 ! ! A29 A(2,14,15) 117.6372 -DE/DX = 0.0 ! ! A30 A(2,14,16) 74.9408 -DE/DX = 0.0 ! ! A31 A(11,14,15) 119.9714 -DE/DX = 0.0 ! ! A32 A(11,14,16) 119.7536 -DE/DX = 0.0 ! ! A33 A(15,14,16) 115.1689 -DE/DX = 0.0 ! ! A34 A(1,15,14) 62.7247 -DE/DX = 0.0 ! ! D1 D(3,1,2,14) 102.8915 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -101.0784 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 5.8575 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -160.0565 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 33.3925 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -5.2805 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -171.8315 -DE/DX = 0.0 ! ! D8 D(15,1,4,5) 83.5534 -DE/DX = 0.0 ! ! D9 D(15,1,4,6) -82.9976 -DE/DX = 0.0 ! ! D10 D(2,1,15,14) -13.6707 -DE/DX = 0.0 ! ! D11 D(3,1,15,14) -129.1425 -DE/DX = 0.0 ! ! D12 D(4,1,15,14) 110.9678 -DE/DX = 0.0 ! ! D13 D(1,2,14,11) 116.0279 -DE/DX = 0.0 ! ! D14 D(1,2,14,15) -14.477 -DE/DX = 0.0 ! ! D15 D(1,2,14,16) -125.3473 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 166.6219 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0061 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0124 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -166.6283 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.3972 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 171.8661 -DE/DX = 0.0 ! ! D22 D(4,6,8,13) 83.0385 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 160.0699 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 5.3333 -DE/DX = 0.0 ! ! D25 D(7,6,8,13) -83.4943 -DE/DX = 0.0 ! ! D26 D(6,8,9,11) 101.1147 -DE/DX = 0.0 ! ! D27 D(6,8,9,12) 122.3805 -DE/DX = 0.0 ! ! D28 D(10,8,9,11) -102.8902 -DE/DX = 0.0 ! ! D29 D(10,8,9,12) -81.6245 -DE/DX = 0.0 ! ! D30 D(13,8,9,11) -5.8322 -DE/DX = 0.0 ! ! D31 D(13,8,9,12) 15.4336 -DE/DX = 0.0 ! ! D32 D(6,8,13,11) -111.0442 -DE/DX = 0.0 ! ! D33 D(9,8,13,11) 13.6083 -DE/DX = 0.0 ! ! D34 D(10,8,13,11) 129.0705 -DE/DX = 0.0 ! ! D35 D(8,9,11,13) 14.4124 -DE/DX = 0.0 ! ! D36 D(8,9,11,14) -116.0939 -DE/DX = 0.0 ! ! D37 D(9,11,13,8) -6.4031 -DE/DX = 0.0 ! ! D38 D(12,11,13,8) -91.9589 -DE/DX = 0.0 ! ! D39 D(14,11,13,8) 113.3794 -DE/DX = 0.0 ! ! D40 D(9,11,14,2) 0.0452 -DE/DX = 0.0 ! ! D41 D(9,11,14,15) 129.0059 -DE/DX = 0.0 ! ! D42 D(9,11,14,16) -77.4677 -DE/DX = 0.0 ! ! D43 D(12,11,14,2) 77.5411 -DE/DX = 0.0 ! ! D44 D(12,11,14,15) -153.4982 -DE/DX = 0.0 ! ! D45 D(12,11,14,16) 0.0283 -DE/DX = 0.0 ! ! D46 D(13,11,14,2) -128.9529 -DE/DX = 0.0 ! ! D47 D(13,11,14,15) 0.0078 -DE/DX = 0.0 ! ! D48 D(13,11,14,16) 153.5342 -DE/DX = 0.0 ! ! D49 D(2,14,15,1) 6.4291 -DE/DX = 0.0 ! ! D50 D(11,14,15,1) -113.3606 -DE/DX = 0.0 ! ! D51 D(16,14,15,1) 91.9556 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-113|Freq|RHF|3-21G|C6H10|PB1611|14-Feb-2014 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-0.0406705677,1.4257443122,-0.5433413773|H,-0 .4402536756,1.0562105897,-1.4654431394|H,0.0803963673,2.4924054546,-0. 5027122561|C,-0.1708078503,0.7072059546,0.6158283464|H,-0.0637073122,1 .2149800207,1.556666976|C,-0.1608765286,-0.68707505,0.61285527|H,-0.04 63182508,-1.1972127545,1.5515328148|C,-0.0204259838,-1.3989401968,-0.5 493637477|H,-0.4251963026,-1.0314523375,-1.4701099942|H,0.1152448137,- 2.4640085509,-0.5130662178|C,1.9239843332,-0.6601479452,-1.2914210335| H,1.7952251843,-1.1925398243,-2.2149468581|H,2.4553527609,-1.192397230 4,-0.5291660141|C,1.914319965,0.7157669859,-1.28955569|H,2.4382537155, 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4262,-0.00006949,-0.00000281,0.00000292,-0.00000379,-0.00001597,0.0000 2239,-0.00004261,0.00002045,0.00000593,-0.00000470,-0.00005408,-0.0000 1504,0.00006280,0.00001528,0.00001084,-0.00002306,0.00001671,0.0000054 1,-0.00000879,0.00009623,0.00006164,-0.00004881,-0.00002932,0.00001513 ,0.00001623,-0.00000117,-0.00000720,0.00002267,0.00008730,-0.00010171, -0.00005817,-0.00000417,-0.00000903,-0.00000099,-0.00002000,0.00000079 ,0.00000670|||@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 14 09:57:00 2014.